untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1)
1

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C21H18FN5O

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Linifanib (ABT-869)

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AL-39324

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PDGFR, VEGFR

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Free Base

>  <CAS> (1)
796967-16-3

>  <URL> (1)
http://www.selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C22H18N4OS

>  <MolWeight> (2)
386.46952

>  <Cat> (2)
S1005

>  <Name> (2)
Axitinib

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
VEGFR, PDGFR, c-Kit

>  <Form> (2)
Free Base

>  <CAS> (2)
319460-85-0

>  <URL> (2)
http://www.selleckchem.com/products/Axitinib.html

$$$$
azd6244.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (3)
3

>  <Formula> (3)
C17H15BrClFN4O3

>  <MolWeight> (3)
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>  <Cat> (3)
S1008

>  <Name> (3)
AZD6244 (Selumetinib)

>  <Synonyms> (3)
ARRY-142886 

>  <Target> (3)
MEK

>  <Form> (3)
Free Base

>  <CAS> (3)
606143-52-6

>  <URL> (3)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <Mol_ID> (4)
4

>  <Formula> (4)
C31H33N5O4

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>  <Cat> (4)
S1010

>  <Name> (4)
Nintedanib (BIBF 1120)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
VEGFR, PDGFR, FGFR

>  <Form> (4)
Free Base

>  <CAS> (4)
656247-17-5

>  <URL> (4)
http://www.selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C19H25BN4O4

>  <MolWeight> (5)
384.2372

>  <Cat> (5)
S1013

>  <Name> (5)
Bortezomib (Velcade)

>  <Synonyms> (5)
MG-341, PS-341

>  <Target> (5)
Proteasome

>  <Form> (5)
Free Base

>  <CAS> (5)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/09292410502D

 33 37  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> (6)
6

>  <Formula> (6)
C25H27FN4O3

>  <MolWeight> (6)
450.5052832

>  <Cat> (6)
S1017

>  <Name> (6)
Cediranib (AZD2171)

>  <Synonyms> (6)
Recentin 

>  <Target> (6)
VEGFR, Flt

>  <Form> (6)
Free Base

>  <CAS> (6)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (7)
7

>  <Formula> (7)
C17H14ClF2IN2O2

>  <MolWeight> (7)
478.6595364

>  <Cat> (7)
S1020

>  <Name> (7)
CI-1040 (PD184352)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
MEK 

>  <Form> (7)
Free Base

>  <CAS> (7)
212631-79-3

>  <URL> (7)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C22H26ClN7O2S

>  <MolWeight> (8)
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>  <Cat> (8)
S1021

>  <Name> (8)
Dasatinib

>  <Synonyms> (8)
BMS-354825

>  <Target> (8)
Src, Bcr-Abl, c-Kit

>  <Form> (8)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (9)
9

>  <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

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C21H21FN6O

>  <MolWeight> (10)
392.4294432

>  <Cat> (10)
S1018

>  <Name> (10)
Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (10)
N/A

>  <Target> (10)
c-Kit, FGFR, Flt, VEGFR, PDGFR 

>  <Form> (10)
Free base

>  <CAS> (10)
405169-16-6

>  <URL> (10)
http://www.selleckchem.com/products/CHIR-258.html

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

>  <Formula> (11)
C22H24ClFN4O3

>  <MolWeight> (11)
446.9023632

>  <Cat> (11)
S1025

>  <Name> (11)
Gefitinib (ZD1839)

>  <Synonyms> (11)
N/A

>  <Target> (11)
EGFR

>  <Form> (11)
Free Base

>  <CAS> (11)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
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>  <Mol_ID> (12)
12

>  <Formula> (12)
C30H35N7O4S

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>  <Cat> (12)
S1026

>  <Name> (12)
Imatinib Mesylate (STI571)

>  <Synonyms> (12)
CGP-57148B, ST-1571 Mesylate

>  <Target> (12)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (12)
Mesylate

>  <CAS> (12)
220127-57-1

>  <URL> (12)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (13)
13

>  <Formula> (13)
C43H42ClFN4O10S3

>  <MolWeight> (13)
925.4607832

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S1028

>  <Name> (13)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (13)
GW-57201

>  <Target> (13)
EGFR, HER2

>  <Form> (13)
Ditosylat

>  <CAS> (13)
388082-77-7

>  <URL> (13)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (14)
14

>  <Formula> (14)
C13H13N3O3

>  <MolWeight> (14)
259.26062

>  <Cat> (14)
S1029

>  <Name> (14)
Lenalidomide (CC-5013)

>  <Synonyms> (14)
CC-5013

>  <Target> (14)
TNF-alpha

>  <Form> (14)
Free Base

>  <CAS> (14)
191732-72-6

>  <URL> (14)
http://www.selleckchem.com/products/Lenalidomide.html

$$$$
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csChFnd80/09292410502D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H29N5O9P2

>  <MolWeight> (15)
569.441282

>  <Cat> (15)
S1032

>  <Name> (15)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (15)
AMG-706

>  <Target> (15)
VEGFR, PDGFR, c-Kit

>  <Form> (15)
Diphosphate

>  <CAS> (15)
857876-30-3

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

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C21H24ClN7O2S

>  <MolWeight> (16)
473.97896

>  <Cat> (16)
S1035

>  <Name> (16)
Pazopanib HCl

>  <Synonyms> (16)
GW786034

>  <Target> (16)
VEGFR, PDGFR, c-Kit

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
635702-64-6

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

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C16H14F3IN2O4

>  <MolWeight> (17)
482.1930396

>  <Cat> (17)
S1036

>  <Name> (17)
PD0325901

>  <Synonyms> (17)
N/A

>  <Target> (17)
MEK 

>  <Form> (17)
Free Base

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

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

$$$$
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csChFnd80/09292410502D

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 41 35  1  0  0  0  0
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 54 55  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C51H79NO13

>  <MolWeight> (18)
914.17186

>  <Cat> (18)
S1039

>  <Name> (18)
Rapamycin (Sirolimus)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
mTOR 

>  <Form> (18)
Free Base

>  <CAS> (18)
53123-88-9

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

$$$$

csChFnd80/09292410502D

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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C28H24ClF3N4O6S

>  <MolWeight> (19)
637.0265696

>  <Cat> (19)
S1040

>  <Name> (19)
Sorafenib Tosylate

>  <Synonyms> (19)
Bay 43-9006 

>  <Target> (19)
VEGFR, PDGFR, Raf

>  <Form> (19)
Tosylate

>  <CAS> (19)
475207-59-1

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

$$$$

csChFnd80/09292410502D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    5.2291  -10.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8513  -11.9733    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
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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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  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
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 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 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
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C26H33FN4O7

>  <MolWeight> (20)
532.5612232

>  <Cat> (20)
S1042

>  <Name> (20)
Sunitinib Malate

>  <Synonyms> (20)
N/A

>  <Target> (20)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (20)
Malate

>  <CAS> (20)
341031-54-7

>  <URL> (20)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/09292410502D

 19 19  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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    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
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   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    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
  5  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
 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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C14H20N2O3

>  <MolWeight> (21)
264.3202

>  <Cat> (21)
S1047

>  <Name> (21)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (21)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (21)
HDAC

>  <Form> (21)
Free Base

>  <CAS> (21)
149647-78-9

>  <URL> (21)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/09292410502D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C14H23Cl2N3O

>  <MolWeight> (22)
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>  <Cat> (22)
S1049

>  <Name> (22)
Y-27632 2HCl

>  <Synonyms> (22)
N/A

>  <Target> (22)
ROCK

>  <Form> (22)
Dihydrochloride

>  <CAS> (22)
129830-38-2

>  <URL> (22)
http://www.selleckchem.com/products/Y-27632.html

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

>  <Formula> (23)
C19H20N4O2S2

>  <MolWeight> (23)
400.5177

>  <Cat> (23)
S1052

>  <Name> (23)
Elesclomol (STA-4783)

>  <Synonyms> (23)
STA-4783

>  <Target> (23)
HSP

>  <Form> (23)
Free Base

>  <CAS> (23)
488832-69-5

>  <URL> (23)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
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>  <Mol_ID> (24)
24

>  <Formula> (24)
C28H30N6OS

>  <MolWeight> (24)
498.6424

>  <Cat> (24)
S1064

>  <Name> (24)
Masitinib (AB1010)

>  <Synonyms> (24)
N/A 

>  <Target> (24)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (24)
Free Base

>  <CAS> (24)
790299-79-5

>  <URL> (24)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

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

>  <Formula> (25)
C22H16N4O3

>  <MolWeight> (25)
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>  <Cat> (25)
S1067

>  <Name> (25)
SB 431542

>  <Synonyms> (25)
N/A

>  <Target> (25)
TGF-beta/Smad

>  <Form> (25)
Free Base

>  <CAS> (25)
301836-41-9

>  <URL> (25)
http://www.selleckchem.com/products/SB-431542.html

$$$$
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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C19H19FN4O3

>  <MolWeight> (31)
370.3775632

>  <Cat> (31)
S1084

>  <Name> (31)
Brivanib (BMS-540215)

>  <Synonyms> (31)
N/A 

>  <Target> (31)
VEGFR, FGFR

>  <Form> (31)
Free Base

>  <CAS> (31)
649735-46-6

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

$$$$
NVP-ADW742.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C28H31N5O

>  <MolWeight> (32)
453.57864

>  <Cat> (32)
S1088

>  <Name> (32)
NVP-ADW742

>  <Synonyms> (32)
ADW742

>  <Target> (32)
IGF-1R

>  <Form> (32)
Free Base

>  <CAS> (32)
475488-23-4

>  <URL> (32)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (33)
33

>  <Formula> (33)
C21H17NO3S2

>  <MolWeight> (33)
395.49458

>  <Cat> (33)
S1092

>  <Name> (33)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (33)
N/A

>  <Target> (33)
ATM 

>  <Form> (33)
Free Base

>  <CAS> (33)
587871-26-9

>  <URL> (33)
http://www.selleckchem.com/products/KU-55933.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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C44H47F2N9O5S

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GSK1904529A

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IGF-1R

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Free Base

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1089283-49-7

>  <URL> (34)
http://www.selleckchem.com/products/GSK1904529A.html

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>  <Mol_ID> (35)
35

>  <Formula> (35)
C19H16N8O

>  <MolWeight> (35)
372.38334

>  <Cat> (35)
S1094

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PF-04217903

>  <Synonyms> (35)
N/A

>  <Target> (35)
c-Met 

>  <Form> (35)
Free Base

>  <CAS> (35)
956905-27-4

>  <URL> (35)
http://www.selleckchem.com/products/PF-04217903.html

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>  <Mol_ID> (36)
36

>  <Formula> (36)
C20H17Cl3N4

>  <MolWeight> (36)
419.73478

>  <Cat> (36)
S1101

>  <Name> (36)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (36)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (36)
VEGFR, c-Kit, Flt

>  <Form> (36)
Dihydrochloride

>  <CAS> (36)
212141-51-0

>  <URL> (36)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$

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>  <Mol_ID> (37)
37

>  <Formula> (37)
C17H16F3N3O5S

>  <MolWeight> (37)
431.3862496

>  <Cat> (37)
S1097

>  <Name> (37)
BTZ043 racemate

>  <Synonyms> (37)
BTZ038, BTZ044

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <CAS> (37)
957217-65-1

>  <URL> (37)
http://www.selleckchem.com/products/BTZ043.html

$$$$
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GDC-0879

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Raf

>  <Form> (38)
Free Base

>  <CAS> (38)
905281-76-7

>  <URL> (38)
http://www.selleckchem.com/products/GDC-0879.html

$$$$
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>  <Formula> (39)
C20H22N6OS2

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U0126-EtOH

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N/A

>  <Target> (39)
MEK

>  <Form> (39)
Ethanolate

>  <CAS> (39)
1173097-76-1

>  <URL> (39)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
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>  <Mol_ID> (40)
40

>  <Formula> (40)
C26H30N6O3

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S1107

>  <Name> (40)
Danusertib (PHA-739358)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (40)
Free Base

>  <CAS> (40)
827318-97-8

>  <URL> (40)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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>  <Mol_ID> (41)
41

>  <Formula> (41)
C21H20N2O5

>  <MolWeight> (41)
380.3939

>  <Cat> (41)
S1110

>  <Name> (41)
Varespladib (LY315920)

>  <Synonyms> (41)
LY-333013 

>  <Target> (41)
Phospholipase

>  <Form> (41)
Free Base

>  <CAS> (41)
172732-68-2

>  <URL> (41)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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c-Met, VEGFR

>  <Form> (42)
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>  <CAS> (42)
849217-64-7

>  <URL> (42)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
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>  <Mol_ID> (43)
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>  <Formula> (43)
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>  <MolWeight> (43)
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>  <Cat> (43)
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>  <Name> (43)
JNJ-38877605

>  <Synonyms> (43)
N/A

>  <Target> (43)
c-Met 

>  <Form> (43)
Free Base

>  <CAS> (43)
943540-75-8

>  <URL> (43)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
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csChFnd80/09292410502D

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>  <Synonyms> (44)
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>  <Target> (44)
mTOR

>  <Form> (44)
Free Base

>  <CAS> (44)
159351-69-6

>  <URL> (44)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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

>  <Formula> (45)
C25H24ClN7OS

>  <MolWeight> (45)
506.02236

>  <Cat> (45)
S1129

>  <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

$$$$
XL-184 free base.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (46)
46

>  <Formula> (46)
C28H24FN3O5

>  <MolWeight> (46)
501.5056632

>  <Cat> (46)
S1119

>  <Name> (46)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (46)
N/A

>  <Target> (46)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (46)
Free Base

>  <CAS> (46)
849217-68-1

>  <URL> (46)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (47)
47

>  <Formula> (47)
C19H23N7O2

>  <MolWeight> (47)
381.43162

>  <Cat> (47)
S1134

>  <Name> (47)
AT9283

>  <Synonyms> (47)
N/A

>  <Target> (47)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (47)
Free Base

>  <CAS> (47)
896466-04-9

>  <URL> (47)
http://www.selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (48)
48

>  <Formula> (48)
C12H16O4S2

>  <MolWeight> (48)
288.38304

>  <Cat> (48)
S1137

>  <Name> (48)
Malotilate

>  <Synonyms> (48)
N/A

>  <Target> (48)
Others

>  <Form> (48)
Free Base

>  <CAS> (48)
59937-28-9 

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

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C22H24FN5O4

>  <MolWeight> (49)
441.4554632

>  <Cat> (49)
S1138

>  <Name> (49)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
VEGFR, FGFR

>  <Form> (49)
Alaninate

>  <CAS> (49)
649735-63-7

>  <URL> (49)
http://www.selleckchem.com/products/Brivanib-alaninate.html

$$$$
AG-490.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C17H14N2O3

>  <MolWeight> (50)
294.30466

>  <Cat> (50)
S1143

>  <Name> (50)
AG-490 (Tyrphostin B42)

>  <Synonyms> (50)
N/A

>  <Target> (50)
JAK, EGFR

>  <Form> (50)
Free Base

>  <CAS> (50)
133550-30-8 

>  <URL> (50)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C17H14ClF2N3O3S

>  <MolWeight> (51)
413.8261664

>  <Cat> (51)
S1152

>  <Name> (51)
PLX-4720

>  <Synonyms> (51)
N/A

>  <Target> (51)
Raf 

>  <Form> (51)
Free Base

>  <CAS> (51)
918505-84-7

>  <URL> (51)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C19H26N6O

>  <MolWeight> (52)
354.44934

>  <Cat> (52)
S1153

>  <Name> (52)
Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (52)
N/A 

>  <Target> (52)
CDK 

>  <Form> (52)
Free Base

>  <CAS> (52)
186692-46-6 

>  <URL> (52)
http://www.selleckchem.com/products/Roscovitine.html

$$$$
CP-724,714.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (53)
53

>  <Formula> (53)
C27H27N5O3

>  <MolWeight> (53)
469.53498

>  <Cat> (53)
S1167

>  <Name> (53)
CP-724714

>  <Synonyms> (53)
N/A

>  <Target> (53)
EGFR, HER2

>  <Form> (53)
Free Base

>  <CAS> (53)
537705-08-1

>  <URL> (53)
http://www.selleckchem.com/products/CP-724714.html

$$$$
WZ3146.cdx
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EGFR

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1214265-56-1

>  <URL> (54)
http://www.selleckchem.com/products/WZ3146.html

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CYC116

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N/A

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Aurora Kinase, VEGFR

>  <Form> (55)
Free Base

>  <CAS> (55)
693228-63-6

>  <URL> (55)
http://www.selleckchem.com/products/CYC116.html

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EGFR

>  <Form> (56)
Free Base

>  <CAS> (56)
1213269-23-8

>  <URL> (56)
http://www.selleckchem.com/products/WZ4002.html

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167869-21-8

>  <URL> (57)
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BAY 73-4506

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c-Kit, Raf, VEGFR

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Free Base

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755037-03-7

>  <URL> (58)
http://www.selleckchem.com/products/BAY-73-4506.html

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WZ8040

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N/A

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EGFR

>  <Form> (59)
Free Base

>  <CAS> (59)
1214265-57-2

>  <URL> (59)
http://www.selleckchem.com/products/WZ8040.html

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N/A 

>  <Target> (60)
Flt, Aurora Kinase, VEGFR

>  <Form> (60)
Tartaric Acid 

>  <CAS> (60)
934353-76-1

>  <URL> (60)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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>  <Formula> (61)
C35H46FN5O9S

>  <MolWeight> (61)
731.8312432

>  <Cat> (61)
S1183

>  <Name> (61)
Danoprevir (ITMN-191)

>  <Synonyms> (61)
RG7227, ITMN-191, RO5190591

>  <Target> (61)
Proteasome, HCV Protease

>  <Form> (61)
Free Base

>  <CAS> (61)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C37H48N6O5S2

>  <MolWeight> (62)
720.94422

>  <Cat> (62)
S1185

>  <Name> (62)
Ritonavir

>  <Synonyms> (62)
Norvir, Norvir Softgel

>  <Target> (62)
HIV Protease

>  <Form> (62)
Free Base

>  <CAS> (62)
155213-67-5

>  <URL> (62)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
Aprepitant.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (63)
63

>  <Formula> (63)
C23H21F7N4O3

>  <MolWeight> (63)
534.4266624

>  <Cat> (63)
S1189

>  <Name> (63)
Aprepitant (MK-0869)

>  <Synonyms> (63)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (63)
Substance P

>  <Form> (63)
Free Base

>  <CAS> (63)
170729-80-3

>  <URL> (63)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (64)
64

>  <Formula> (64)
C24H26N4O4

>  <MolWeight> (64)
434.48764

>  <Cat> (64)
S1194

>  <Name> (64)
CUDC-101

>  <Synonyms> (64)
N/A

>  <Target> (64)
HDAC, EGFR, HER2

>  <Form> (64)
Free Base

>  <CAS> (64)
1012054-59-9

>  <URL> (64)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/09292410502D

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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C10H12ClN5O3

>  <MolWeight> (65)
285.68698

>  <Cat> (65)
S1199

>  <Name> (65)
Cladribine

>  <Synonyms> (65)
Leustatin

>  <Target> (65)
DNA/RNA Synthesis

>  <Form> (65)
Free Base

>  <CAS> (65)
4291-63-8

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

$$$$
AV-951.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C22H19ClN4O5

>  <MolWeight> (66)
454.86306

>  <Cat> (66)
S1207

>  <Name> (66)
Tivozanib (AV-951)

>  <Synonyms> (66)
N/A 

>  <Target> (66)
VEGFR, c-Kit, PDGFR

>  <Form> (66)
Free Base

>  <CAS> (66)
475108-18-0

>  <URL> (66)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/09292410502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C27H30ClNO11

>  <MolWeight> (67)
579.9802

>  <Cat> (67)
S1208

>  <Name> (67)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (67)
N/A 

>  <Target> (67)
Topoisomerase

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C4H3FN2O2

>  <MolWeight> (68)
130.0772232

>  <Cat> (68)
S1209

>  <Name> (68)
Adrucil (Fluorouracil)

>  <Synonyms> (68)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

>  <CAS> (68)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/09292410502D

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Abitrexate (Methotrexate)

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Methotrexate, Rheumatrex, Trexall

>  <Target> (69)
DHFR

>  <Form> (69)
Free Base

>  <CAS> (69)
21672

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

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>  <Mol_ID> (70)
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>  <Formula> (70)
C22H16F3N3O2S

>  <MolWeight> (70)
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>  <Name> (70)
OSI-930

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Kit, VEGFR

>  <Form> (70)
Free Base

>  <CAS> (70)
728033-96-3

>  <URL> (70)
http://www.selleckchem.com/products/OSI-930.html

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csChFnd80/09292410502D

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71

>  <Formula> (71)
C19H26O3

>  <MolWeight> (71)
302.40794

>  <Cat> (71)
S1233

>  <Name> (71)
2-Methoxyestradiol

>  <Synonyms> (71)
2-ME2

>  <Target> (71)
HIF

>  <Form> (71)
Free Base

>  <CAS> (71)
362-07-2

>  <URL> (71)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
MP-470.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (72)
72

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C23H21N5O3S

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Amuvatinib (MP-470)

>  <Synonyms> (72)
N/A 

>  <Target> (72)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (72)
Free Base

>  <CAS> (72)
850879-09-3

>  <URL> (72)
http://www.selleckchem.com/products/MP-470.html

$$$$
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>  <Formula> (73)
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Leflunomide

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Dehydrogenase

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Free Base

>  <CAS> (73)
75706-12-6

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

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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C15H14N2O2

>  <MolWeight> (74)
254.28386

>  <Cat> (74)
S1255

>  <Name> (74)
Nepafenac

>  <Synonyms> (74)
Nevanac

>  <Target> (74)
COX

>  <Form> (74)
Free Base

>  <CAS> (74)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/09292410502D

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 26 28  2  0  0  0  0
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 31 32  2  0  0  0  0
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 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> (75)
75

>  <Formula> (75)
C37H42F2N8O4

>  <MolWeight> (75)
700.7773864

>  <Cat> (75)
S1257

>  <Name> (75)
Posaconazole

>  <Synonyms> (75)
SCH56592

>  <Target> (75)
P450 (e.g. CYP17)

>  <Form> (75)
Free Base

>  <CAS> (75)
171228-49-2

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

$$$$
Celecoxib.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C17H14F3N3O2S

>  <MolWeight> (76)
381.3721696

>  <Cat> (76)
S1261

>  <Name> (76)
Celecoxib

>  <Synonyms> (76)
Celebrex, Celebra 

>  <Target> (76)
COX

>  <Form> (76)
Free Base

>  <CAS> (76)
169590-42-5

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

$$$$
PD173074.cdx
csChFnd80/09292410502D

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 10  5  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (77)
77

>  <Formula> (77)
C28H41N7O3

>  <MolWeight> (77)
523.67024

>  <Cat> (77)
S1264

>  <Name> (77)
PD173074

>  <Synonyms> (77)
N/A

>  <Target> (77)
FGFR, VEGFR

>  <Form> (77)
Free Base

>  <CAS> (77)
219580-11-7

>  <URL> (77)
http://www.selleckchem.com/products/PD-173074.html

$$$$
PLX-4032.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C23H18ClF2N3O3S

>  <MolWeight> (78)
489.9221264

>  <Cat> (78)
S1267

>  <Name> (78)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (78)
RO5185426

>  <Target> (78)
Raf 

>  <Form> (78)
Free Base

>  <CAS> (78)
918504-65-1

>  <URL> (78)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/09292410502D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C28H28O3

>  <MolWeight> (79)
412.52012

>  <Cat> (79)
S1276

>  <Name> (79)
Adapalene

>  <Synonyms> (79)
Differin

>  <Target> (79)
Retinoid Receptor

>  <Form> (79)
Free Base

>  <CAS> (79)
106685-40-9

>  <URL> (79)
http://www.selleckchem.com/products/Adapalene.html

$$$$
Budesonide.cdx
csChFnd80/09292410502D

 35 39  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> (80)
80

>  <Formula> (80)
C25H34O6

>  <MolWeight> (80)
430.53386

>  <Cat> (80)
S1286

>  <Name> (80)
Budesonide

>  <Synonyms> (80)
N/A

>  <Target> (80)
Glucocorticoid Receptor

>  <Form> (80)
Free Base

>  <CAS> (80)
51333-22-3

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

$$$$
Celastrol.cdx
csChFnd80/09292410502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
81

>  <Formula> (81)
C29H38O4

>  <MolWeight> (81)
450.60962

>  <Cat> (81)
S1290

>  <Name> (81)
Celastrol

>  <Synonyms> (81)
N/A

>  <Target> (81)
Proteasome

>  <Form> (81)
Free Base

>  <CAS> (81)
34157-83-0

>  <URL> (81)
http://www.selleckchem.com/products/Celastrol.html

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/09292410502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (82)
82

>  <Formula> (82)
C21H27Cl3N2O3

>  <MolWeight> (82)
461.80968

>  <Cat> (82)
S1291

>  <Name> (82)
Cetirizine Dihydrochloride

>  <Synonyms> (82)
Zyrtec, Reactine

>  <Target> (82)
Histamine Receptor

>  <Form> (82)
Dihydrochloride

>  <CAS> (82)
83881-52-1

>  <URL> (82)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (83)
83

>  <Formula> (83)
C17H22ClNO

>  <MolWeight> (83)
291.81568

>  <Cat> (83)
S1866

>  <Name> (83)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (83)
Dimedrol

>  <Target> (83)
Histamine Receptor

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
147-24-0 

>  <URL> (83)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    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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M  END
>  <Mol_ID> (84)
84

>  <Formula> (84)
C10H8Cl3N3O

>  <MolWeight> (84)
292.54902

>  <Cat> (84)
S3172

>  <Name> (84)
Anagrelide hydrochloride 

>  <Synonyms> (84)
N/A

>  <Target> (84)
PDE

>  <Form> (84)
Hydrochloride 

>  <CAS> (84)
58579-51-4

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

$$$$
Antipyrine.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (85)
85

>  <Formula> (85)
C11H12N2O

>  <MolWeight> (85)
188.22578

>  <Cat> (85)
S3173

>  <Name> (85)
Antipyrine

>  <Synonyms> (85)
N/A 

>  <Target> (85)
COX

>  <Form> (85)
Free Base

>  <CAS> (85)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/09292410502D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 14 24  1  1  0  0  0
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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C25H31NO6

>  <MolWeight> (86)
441.51674

>  <Cat> (86)
S1888

>  <Name> (86)
Deflazacort (Calcort)

>  <Synonyms> (86)
Cortax, Decortil, Deflanil

>  <Target> (86)
Glucocorticoid Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/09292410502D

 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
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    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
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6893    8.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    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
  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
  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 13  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 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> (87)
87

>  <Formula> (87)
C12H21N5O2S2

>  <MolWeight> (87)
331.45744

>  <Cat> (87)
S1890

>  <Name> (87)
Nizatidine

>  <Synonyms> (87)
Axid

>  <Target> (87)
Histamine Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
76963-41-2

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/09292410502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    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
  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
  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
 12 16  2  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 15  1  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C18H28ClNO2

>  <MolWeight> (88)
325.87342

>  <Cat> (88)
S2041

>  <Name> (88)
Dyclonine hydrochloride

>  <Synonyms> (88)
N/A

>  <Target> (88)
Sodium Channel

>  <Form> (88)
Hydrochloride

>  <CAS> (88)
536-43-6

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

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    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
  2  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  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C10H14N2O4

>  <MolWeight> (89)
226.22916

>  <Cat> (89)
S1891

>  <Name> (89)
Carbidopa

>  <Synonyms> (89)
Lodosyn

>  <Target> (89)
Decarboxylase

>  <Form> (89)
Free Base

>  <CAS> (89)
28860-95-9

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

$$$$

csChFnd80/09292410502D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    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
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  2  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
  2 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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 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 18  1  0  0  0  0
  7 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
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C24H40N8O4

>  <MolWeight> (90)
504.6256

>  <Cat> (90)
S1895

>  <Name> (90)
Dipyridamole (Persantine)

>  <Synonyms> (90)
Permole

>  <Target> (90)
PDE

>  <Form> (90)
Free Base

>  <CAS> (90)
58-32-2

>  <URL> (90)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/09292410502D

  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> (91)
91

>  <Formula> (91)
CH4N2O2

>  <MolWeight> (91)
76.05466

>  <Cat> (91)
S1896

>  <Name> (91)
Hydroxyurea (Cytodrox)

>  <Synonyms> (91)
Hydrea, Biosupressin

>  <Target> (91)
DNA/RNA Synthesis

>  <Form> (91)
Free Base

>  <CAS> (91)
127-07-1

>  <URL> (91)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/09292410502D

 20 20  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 C   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
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  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
    0.0000    0.0024    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  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
  3  9  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  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  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
M  END
>  <Mol_ID> (92)
92

>  <Formula> (92)
C14H10Cl2NNaO2

>  <MolWeight> (92)
318.13047

>  <Cat> (92)
S1903

>  <Name> (92)
Diclofenac Sodium

>  <Synonyms> (92)
GP 45840

>  <Target> (92)
COX

>  <Form> (92)
Sodium Salt 

>  <CAS> (92)
15307-79-6

>  <URL> (92)
http://www.selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    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  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C6H9N3O3

>  <MolWeight> (93)
171.15396

>  <Cat> (93)
S1907

>  <Name> (93)
Metronidazole (Flagyl)

>  <Synonyms> (93)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
443-48-1

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

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/09292410502D

 17 18  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    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
  9 10  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  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (94)
94

>  <Formula> (94)
C10H11N3O3S

>  <MolWeight> (94)
253.27764

>  <Cat> (94)
S1915

>  <Name> (94)
Sulfamethoxazole

>  <Synonyms> (94)
Gantanol

>  <Target> (94)
Antifection

>  <Form> (94)
Free Base

>  <CAS> (94)
723-46-6

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

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/09292410502D

 18 19  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    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
  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 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (95)
95

>  <Formula> (95)
C11H13N3O3S

>  <MolWeight> (95)
267.30422

>  <Cat> (95)
S1916

>  <Name> (95)
Sulfisoxazole

>  <Synonyms> (95)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (95)
Antifection

>  <Form> (95)
Free Base

>  <CAS> (95)
127-69-5

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

$$$$

csChFnd80/09292410502D

 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
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (96)
96

>  <Formula> (96)
C25H30ClN3

>  <MolWeight> (96)
407.9788

>  <Cat> (96)
S1917

>  <Name> (96)
Crystal violet 

>  <Synonyms> (96)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (96)
Others

>  <Form> (96)
quaternary-N chloride salt

>  <CAS> (96)
548-62-9

>  <URL> (96)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/09292410502D

 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
    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    3.4951    0.0000 C   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
    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
    9.4248    5.7652    0.0000 O   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
 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> (97)
97

>  <Formula> (97)
C21H27FO6

>  <MolWeight> (97)
394.4338832

>  <Cat> (97)
S1933

>  <Name> (97)
Triamcinolone (Aristocort)

>  <Synonyms> (97)
N/A

>  <Target> (97)
Glucocorticoid Receptor

>  <Form> (97)
Free Base

>  <CAS> (97)
124-94-7

>  <URL> (97)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Medetomidine hcl.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C13H17ClN2

>  <MolWeight> (98)
236.74048

>  <Cat> (98)
S3060

>  <Name> (98)
Medetomidine HCl

>  <Synonyms> (98)
N/A

>  <Target> (98)
Adrenergic Receptor

>  <Form> (98)
HCl

>  <CAS> (98)
86347-15-1

>  <URL> (98)
http://www.selleckchem.com/products/medetomidine-hcl.html

$$$$
Floxuridine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (99)
99

>  <Formula> (99)
C9H11FN2O5

>  <MolWeight> (99)
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>  <Cat> (99)
S1299

>  <Name> (99)
Floxuridine

>  <Synonyms> (99)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (99)
DNA/RNA Synthesis

>  <Form> (99)
Free Base

>  <CAS> (99)
50-91-9

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

$$$$
Mercaptopurine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (100)
100

>  <Formula> (100)
C5H4N4S

>  <MolWeight> (100)
152.17706

>  <Cat> (100)
S1305

>  <Name> (100)
Mercaptopurine (6-MP)

>  <Synonyms> (100)
N/A

>  <Target> (100)
DNA/RNA Synthesis 

>  <Form> (100)
Free Base

>  <CAS> (100)
50-44-2

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

$$$$
ki16425.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (101)
102

>  <Formula> (101)
C23H23ClN2O5S

>  <MolWeight> (101)
474.95712

>  <Cat> (101)
S1315

>  <Name> (101)
Ki16425

>  <Synonyms> (101)
N/A

>  <Target> (101)
LPA Receptor

>  <Form> (101)
Free Base

>  <CAS> (101)
355025-24-0 

>  <URL> (101)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Dexamethasone.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (102)
103

>  <Formula> (102)
C22H29FO5

>  <MolWeight> (102)
392.4610632

>  <Cat> (102)
S1322

>  <Name> (102)
Dexamethasone

>  <Synonyms> (102)
Decadron

>  <Target> (102)
IL Receptor

>  <Form> (102)
Free Base

>  <CAS> (102)
18296

>  <URL> (102)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Etodolac.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (103)
104

>  <Formula> (103)
C17H21NO3

>  <MolWeight> (103)
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>  <Cat> (103)
S1328

>  <Name> (103)
Etodolac (Lodine)

>  <Synonyms> (103)
Lodine, Lodine XL

>  <Target> (103)
COX
COX

>  <Form> (103)
Free Base

>  <CAS> (103)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/09292410502D

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    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  7  1  0  0  0  0
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  1  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
 11 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 13  1  0  0  0  0
 10 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (104)
105

>  <Formula> (104)
C13H12F2N6O

>  <MolWeight> (104)
306.2707864

>  <Cat> (104)
S1331

>  <Name> (104)
Fluconazole

>  <Synonyms> (104)
UK 49858

>  <Target> (104)
P450 (e.g. CYP17)

>  <Form> (104)
Free Base

>  <CAS> (104)
86386-73-4

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

$$$$
Gatifloxacin.cdx
csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    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  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  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  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 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 11  1  0  0  0  0
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M  END
>  <Mol_ID> (105)
106

>  <Formula> (105)
C19H22FN3O4

>  <MolWeight> (105)
375.3940832

>  <Cat> (105)
S1340

>  <Name> (105)
Gatifloxacin

>  <Synonyms> (105)
AM-1155, CG5501, BMS-206584

>  <Target> (105)
Topoisomerase

>  <Form> (105)
Free Base

>  <CAS> (105)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/09292410502D

 20 22  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
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (106)
107

>  <Formula> (106)
C15H10O5

>  <MolWeight> (106)
270.2369

>  <Cat> (106)
S1342

>  <Name> (106)
Genistein

>  <Synonyms> (106)
N/A

>  <Target> (106)
Topoisomerase
EGFR

>  <Form> (106)
Free Base

>  <CAS> (106)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/09292410502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
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 17 11  1  0  0  0  0
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 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (107)
108

>  <Formula> (107)
C20H24O10

>  <MolWeight> (107)
424.39856

>  <Cat> (107)
S1343

>  <Name> (107)
Ginkgolide B

>  <Synonyms> (107)
BN 52021 

>  <Target> (107)
PAFR

>  <Form> (107)
Free Base

>  <CAS> (107)
15291-77-7

>  <URL> (107)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/09292410502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (108)
109

>  <Formula> (108)
C24H34N4O5S

>  <MolWeight> (108)
490.61556

>  <Cat> (108)
S1344

>  <Name> (108)
Glimepiride

>  <Synonyms> (108)
Amaryl, Glista OD

>  <Target> (108)
DPP-4

>  <Form> (108)
Free Base

>  <CAS> (108)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/09292410502D

 26 29  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
  4  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  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 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 13  1  0  0  0  0
 14 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (109)
110

>  <Formula> (109)
C18H14N6O2

>  <MolWeight> (109)
346.34276

>  <Cat> (109)
S1352

>  <Name> (109)
TG100-115

>  <Synonyms> (109)
N/A

>  <Target> (109)
PI3K

>  <Form> (109)
Free Base

>  <CAS> (109)
677297-51-7

>  <URL> (109)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8868    3.8663    0.0000 F   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (110)
111

>  <Formula> (110)
C16H14F3N3O2S

>  <MolWeight> (110)
369.3614696

>  <Cat> (110)
S1354

>  <Name> (110)
Lansoprazole

>  <Synonyms> (110)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (110)
Proton Pump

>  <Form> (110)
Free Base

>  <CAS> (110)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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M  END
>  <Mol_ID> (111)
112

>  <Formula> (111)
C22H23ClN2O2

>  <MolWeight> (111)
382.88322

>  <Cat> (111)
S1358

>  <Name> (111)
Loratadine

>  <Synonyms> (111)
Alavert, Claritin

>  <Target> (111)
Histamine Receptor

>  <Form> (111)
Free Base

>  <CAS> (111)
79794-75-5

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

$$$$
mgcd265.cdx
csChFnd80/09292410502D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
113

>  <Formula> (112)
C26H20FN5O2S2

>  <MolWeight> (112)
517.5977032

>  <Cat> (112)
S1361

>  <Name> (112)
MGCD-265

>  <Synonyms> (112)
N/A

>  <Target> (112)
c-Met, VEGFR, Tie-2 

>  <Form> (112)
Free Base

>  <CAS> (112)
875337-44-3

>  <URL> (112)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
KI8751.cdx
csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
114

>  <Formula> (113)
C24H18F3N3O4

>  <MolWeight> (113)
469.4126296

>  <Cat> (113)
S1363

>  <Name> (113)
Ki8751

>  <Synonyms> (113)
N/A

>  <Target> (113)
VEGFR, c-Kit, PDGFR

>  <Form> (113)
Free Base

>  <CAS> (113)
228559-41-9

>  <URL> (113)
http://www.selleckchem.com/products/Ki8751.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  1  9  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
115

>  <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

$$$$
Acitretin.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
116

>  <Formula> (115)
C21H26O3

>  <MolWeight> (115)
326.42934

>  <Cat> (115)
S1368

>  <Name> (115)
Acitretin

>  <Synonyms> (115)
Etretin, RO 10-1670

>  <Target> (115)
Retinoid Receptor

>  <Form> (115)
Free Base

>  <CAS> (115)
55079-83-9

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

$$$$
Drospirenone.cdx
csChFnd80/09292410502D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (116)
117

>  <Formula> (116)
C24H30O3

>  <MolWeight> (116)
366.4932

>  <Cat> (116)
S1377

>  <Name> (116)
Drospirenone

>  <Synonyms> (116)
Angeliq

>  <Target> (116)
Estrogen/progestogen Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
67392-87-4

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/09292410502D

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    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5757    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
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 22 17  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 45 46  2  0  0  0  0
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M  END
>  <Mol_ID> (117)
118

>  <Formula> (117)
C37H48N4O5

>  <MolWeight> (117)
628.80082

>  <Cat> (117)
S1380

>  <Name> (117)
Lopinavir (ABT-378)

>  <Synonyms> (117)
ABT-378

>  <Target> (117)
HIV Protease

>  <Form> (117)
Free Base

>  <CAS> (117)
192725-17-0

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

$$$$
Meropenem.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.2535    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  1  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  2  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  7 16  1  0  0  0  0
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M  END
>  <Mol_ID> (118)
119

>  <Formula> (118)
C17H25N3O5S

>  <MolWeight> (118)
383.4625

>  <Cat> (118)
S1381

>  <Name> (118)
Meropenem

>  <Synonyms> (118)
SM 7338

>  <Target> (118)
Antifection

>  <Form> (118)
Free Base

>  <CAS> (118)
96036-03-2

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

$$$$
Mianserin hydrochloride.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    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
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (119)
120

>  <Formula> (119)
C18H21ClN2

>  <MolWeight> (119)
300.82574

>  <Cat> (119)
S1382

>  <Name> (119)
Mianserin HCl

>  <Synonyms> (119)
ORG GB-94 HCl

>  <Target> (119)
Histamine Receptor(HT receptor)

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
21535-47-7

>  <URL> (119)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/09292410502D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   17.7581    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 21 10  1  0  0  0  0
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 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
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 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (120)
121

>  <Formula> (120)
C27H33ClFN3O10

>  <MolWeight> (120)
614.0164232

>  <Cat> (120)
S1385

>  <Name> (120)
Mosapride citrate

>  <Synonyms> (120)
TAK-370, AS-4370, Gasmot

>  <Target> (120)
5-HT Receptor

>  <Form> (120)
Citrate

>  <CAS> (120)
112885-42-4

>  <URL> (120)
http://www.selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (121)
122

>  <Formula> (121)
C21H25N5O8S2

>  <MolWeight> (121)
539.5819

>  <Cat> (121)
S1386

>  <Name> (121)
Nafamostat mesylate

>  <Synonyms> (121)
Futhan, FUT-175

>  <Target> (121)
Proteasome

>  <Form> (121)
Dimesylate

>  <CAS> (121)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (122)
123

>  <Formula> (122)
C17H19N3O3S

>  <MolWeight> (122)
345.41606

>  <Cat> (122)
S1389

>  <Name> (122)
Omeprazole (Prilosec)

>  <Synonyms> (122)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (122)
Proton Pump, ATPase

>  <Form> (122)
Free Base

>  <CAS> (122)
73590-58-6

>  <URL> (122)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (123)
124

>  <Formula> (123)
C18H20ClN3O

>  <MolWeight> (123)
329.8239

>  <Cat> (123)
S1390

>  <Name> (123)
Ondansetron hydrochloride (Zofran)

>  <Synonyms> (123)
Ondemet, Emeset, Emetron

>  <Target> (123)
5-HT Receptor

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
99614-01-4

>  <URL> (123)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pelitinib.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (124)
125

>  <Formula> (124)
C24H23ClFN5O2

>  <MolWeight> (124)
467.9231232

>  <Cat> (124)
S1392

>  <Name> (124)
Pelitinib (EKB-569)

>  <Synonyms> (124)
WAY-EKB 569

>  <Target> (124)
EGFR

>  <Form> (124)
Free Base

>  <CAS> (124)
257933-82-7

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

$$$$
Pizotifen malate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (125)
126

>  <Formula> (125)
C23H27NO5S

>  <MolWeight> (125)
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BC-105

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5-HT Receptor

>  <Form> (125)
Malate

>  <CAS> (125)
1201595

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

$$$$
resveratrol.cdx
csChFnd80/09292410502D

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C14H12O3

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228.24328

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S1396

>  <Name> (126)
Resveratrol

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N/A

>  <Target> (126)
Sirtuin

>  <Form> (126)
Free Base

>  <CAS> (126)
501-36-0

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

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (127)
128

>  <Formula> (127)
C23H34N5O14P

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S1400

>  <Name> (127)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (127)
Viread

>  <Target> (127)
Reverse Transcriptase

>  <Form> (127)
Fumarate

>  <CAS> (127)
202138-50-9

>  <URL> (127)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (128)
129

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Free Base

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147127-20-6

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

$$$$
Tigecycline.cdx
csChFnd80/09292410502D

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   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16 17  2  0  0  0  0
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  1 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
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 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
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M  END
>  <Mol_ID> (129)
130

>  <Formula> (129)
C29H39N5O8

>  <MolWeight> (129)
585.64866

>  <Cat> (129)
S1403

>  <Name> (129)
Tigecycline

>  <Synonyms> (129)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (129)
Antifection

>  <Form> (129)
Free Base

>  <CAS> (129)
220620-09-7

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

$$$$
bimatoprost.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1073    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9693    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3387    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  8  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
 11 12  2  0  0  0  0
 13 12  1  1  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
 17 18  1  1  0  0  0
 15 19  1  6  0  0  0
 14 20  1  6  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (130)
131

>  <Formula> (130)
C25H37NO4

>  <MolWeight> (130)
415.56558

>  <Cat> (130)
S1407

>  <Name> (130)
Bimatoprost

>  <Synonyms> (130)
Lumigan

>  <Target> (130)
Immunology & Inflammation related

>  <Form> (130)
Free Base

>  <CAS> (130)
155206-00-1

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

$$$$
Linezolid.cdx
csChFnd80/09292410502D

 24 26  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
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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
  2  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
  3 14  1  0  0  0  0
  7 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
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (131)
132

>  <Formula> (131)
C16H20FN3O4

>  <MolWeight> (131)
337.3461032

>  <Cat> (131)
S1408

>  <Name> (131)
Linezolid (Zyvox)

>  <Synonyms> (131)
Zyvoxid, Zyvoxam

>  <Target> (131)
Antifection

>  <Form> (131)
Free Base

>  <CAS> (131)
165800-03-3

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

$$$$
Repaglinide.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (132)
133

>  <Formula> (132)
C27H36N2O4

>  <MolWeight> (132)
452.58574

>  <Cat> (132)
S1426

>  <Name> (132)
Repaglinide

>  <Synonyms> (132)
Prandin, GlucoNorm, NovoNorm

>  <Target> (132)
Potassium Channel

>  <Form> (132)
Free Base

>  <CAS> (132)
135062-02-1

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

$$$$
Rolipram.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (133)
134

>  <Formula> (133)
C16H21NO3

>  <MolWeight> (133)
275.34284

>  <Cat> (133)
S1430

>  <Name> (133)
Rolipram

>  <Synonyms> (133)
N/A

>  <Target> (133)
PDE

>  <Form> (133)
Free Base

>  <CAS> (133)
61413-54-5

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

$$$$
Tranilast.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (134)
135

>  <Formula> (134)
C18H17NO5

>  <MolWeight> (134)
327.33128

>  <Cat> (134)
S1439

>  <Name> (134)
Tranilast (SB 252218)

>  <Synonyms> (134)
Rizaben, MK 341, Tranpro

>  <Target> (134)
Immunology & Inflammation related

>  <Form> (134)
Free Base

>  <CAS> (134)
53902-12-8
53902-12-8

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

$$$$
Voriconazole.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (135)
136

>  <Formula> (135)
C16H14F3N5O

>  <MolWeight> (135)
349.3104696

>  <Cat> (135)
S1442

>  <Name> (135)
Voriconazole

>  <Synonyms> (135)
Vfend

>  <Target> (135)
P450

>  <Form> (135)
Free Base

>  <CAS> (135)
137234-62-9

>  <URL> (135)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (136)
137

>  <Formula> (136)
C11H12N2O2S

>  <MolWeight> (136)
236.29018

>  <Cat> (136)
S1443

>  <Name> (136)
Zileuton

>  <Synonyms> (136)
ZYFLO

>  <Target> (136)
Lipoxygenase

>  <Form> (136)
Free Base

>  <CAS> (136)
111406-87-2

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

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
138

>  <Formula> (137)
C21H22Cl2N4OS

>  <MolWeight> (137)
449.39658

>  <Cat> (137)
S1444

>  <Name> (137)
Ziprasidone hydrochloride

>  <Synonyms> (137)
Geodon, Zeldox

>  <Target> (137)
5-HT Receptor,Dopamine Receptor

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
122883-93-6

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

$$$$
SB207499.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (138)
139

>  <Formula> (138)
C20H25NO4

>  <MolWeight> (138)
343.4168

>  <Cat> (138)
S1455

>  <Name> (138)
Cilomilast (SB-207499)

>  <Synonyms> (138)
N/A 

>  <Target> (138)
PDE

>  <Form> (138)
Free Base

>  <CAS> (138)
153259-65-5

>  <URL> (138)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

$$$$
sp600125.cdx
csChFnd80/09292410502D

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JNK

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Free Base

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129-56-6

>  <URL> (139)
http://www.selleckchem.com/products/SP600125.html

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FG-4592.cdx
csChFnd80/09292410502D

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141

>  <Formula> (140)
C19H16N2O5

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S1007

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Roxadustat (FG-4592)

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N/A 

>  <Target> (140)
HIF

>  <Form> (140)
Free Base

>  <CAS> (140)
808118-40-3

>  <URL> (140)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (141)
142

>  <Formula> (141)
C28H44O2

>  <MolWeight> (141)
412.64776

>  <Cat> (141)
S1467

>  <Name> (141)
Doxercalciferol (Hectorol)

>  <Synonyms> (141)
Hectorol

>  <Target> (141)
Vitamin

>  <Form> (141)
Free Base

>  <CAS> (141)
54573-75-0

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/09292410502D

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143

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C21H25ClFN3O4

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>  <Name> (142)
Moxifloxacin hydrochloride

>  <Synonyms> (142)
Avelox, Avalox

>  <Target> (142)
Topoisomerase

>  <Form> (142)
Hydrochloride

>  <CAS> (142)
186826-86-8

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

$$$$
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csChFnd80/09292410502D

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>  <Formula> (143)
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>  <Cat> (143)
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Orantinib (TSU-68, SU6668)

>  <Synonyms> (143)
NSC 702827

>  <Target> (143)
VEGFR, PDGFR , FGFR 

>  <Form> (143)
Free Base

>  <CAS> (143)
252916-29-3

>  <URL> (143)
http://www.selleckchem.com/products/TSU-68(SU6668).html

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145

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C15H15FIN3O3

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S1475

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Pimasertib (AS-703026)

>  <Synonyms> (144)
MSC1936369B, SAR 245509

>  <Target> (144)
MEK 

>  <Form> (144)
Free Base

>  <CAS> (144)
1236699-92-5

>  <URL> (144)
http://www.selleckchem.com/products/AS703026.html

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146

>  <Formula> (145)
C21H21N5

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SB 525334

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N/A

>  <Target> (145)
TGF-beta/Smad

>  <Form> (145)
Free Base

>  <CAS> (145)
356559-20-1

>  <URL> (145)
http://www.selleckchem.com/products/SB-525334.html

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Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (146)
N/A

>  <Target> (146)
HCV Protease

>  <Form> (146)
Free Base

>  <CAS> (146)
1026785-55-6

>  <URL> (146)
http://www.selleckchem.com/products/VX-222.html

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>  <Mol_ID> (147)
148

>  <Formula> (147)
C40H50N8O6

>  <MolWeight> (147)
738.875

>  <Cat> (147)
S1482

>  <Name> (147)
Daclatasvir (BMS-790052)

>  <Synonyms> (147)
N/A

>  <Target> (147)
HCV Protease

>  <Form> (147)
Free Base

>  <CAS> (147)
1009119-64-5

>  <URL> (147)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
AEE-788.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (148)
149

>  <Formula> (148)
C27H32N6

>  <MolWeight> (148)
440.58318

>  <Cat> (148)
S1486

>  <Name> (148)
AEE788 (NVP-AEE788)

>  <Synonyms> (148)
N/A 

>  <Target> (148)
EGFR, Flt, VEGFR, HER2

>  <Form> (148)
Free Base

>  <CAS> (148)
497839-62-0

>  <URL> (148)
http://www.selleckchem.com/products/AEE788.html

$$$$
AP24534.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (149)
150

>  <Formula> (149)
C29H27F3N6O

>  <MolWeight> (149)
532.5594896

>  <Cat> (149)
S1490

>  <Name> (149)
Ponatinib (AP24534)

>  <Synonyms> (149)
N/A 

>  <Target> (149)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (149)
Free Base

>  <CAS> (149)
943319-70-8

>  <URL> (149)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (150)
151

>  <Formula> (150)
C10H12FN5O4

>  <MolWeight> (150)
285.2317832

>  <Cat> (150)
S1491

>  <Name> (150)
Fludarabine (Fludara)

>  <Synonyms> (150)
F-ara-A, NSC 118218 

>  <Target> (150)
STAT, DNA/RNA Synthesis

>  <Form> (150)
Free Base

>  <CAS> (150)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/09292410502D

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   10.0019    4.6326    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
  2  7  2  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  5  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
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (151)
152

>  <Formula> (151)
C22H29FO5

>  <MolWeight> (151)
392.4610632

>  <Cat> (151)
S1500

>  <Name> (151)
Betamethasone (Celestone)

>  <Synonyms> (151)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (151)
Glucocorticoid Receptor

>  <Form> (151)
Free Base

>  <CAS> (151)
378-44-9

>  <URL> (151)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/09292410502D

 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> (152)
153

>  <Formula> (152)
C23H31NO7

>  <MolWeight> (152)
433.49474

>  <Cat> (152)
S1501

>  <Name> (152)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (152)
CellCept, RS 61443, TM-MMF

>  <Target> (152)
Dehydrogenase

>  <Form> (152)
Free Base

>  <CAS> (152)
128794-94-5

>  <URL> (152)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/09292410502D

 18 19  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 N   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
    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
    0.0000    4.1927    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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    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  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  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
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (153)
154

>  <Formula> (153)
C10H14N4O4

>  <MolWeight> (153)
254.24256

>  <Cat> (153)
S1504

>  <Name> (153)
Dyphylline (Dilor)

>  <Synonyms> (153)
Neothylline, Lufyllin, diprophylline

>  <Target> (153)
PDE

>  <Form> (153)
Free Base

>  <CAS> (153)
479-18-5

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

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/09292410502D

 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> (154)
155

>  <Formula> (154)
C13H17N5O8S2

>  <MolWeight> (154)
435.43278

>  <Cat> (154)
S1505

>  <Name> (154)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (154)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (154)
Antifection

>  <Form> (154)
Free Base

>  <CAS> (154)
78110-38-0

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/09292410502D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    4.2098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9362    3.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6267    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0558    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2682    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6931    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    3.5073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9097    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513    7.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5513   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (155)
156

>  <Formula> (155)
C62H111N11O12

>  <MolWeight> (155)
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Cyclosporine (Neoral)

>  <Synonyms> (155)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (155)
phosphatase

>  <Form> (155)
Free Base

>  <CAS> (155)
79217-60-0

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

$$$$
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>  <Mol_ID> (156)
157

>  <Formula> (156)
C24H22O6

>  <MolWeight> (156)
406.42788

>  <Cat> (156)
S2238

>  <Name> (156)
Palomid 529

>  <Synonyms> (156)
P529

>  <Target> (156)
mTOR

>  <Form> (156)
Free Base

>  <CAS> (156)
914913-88-5

>  <URL> (156)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
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158

>  <Formula> (157)
C29H32N6O4S

>  <MolWeight> (157)
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>  <Cat> (157)
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>  <Name> (157)
Quizartinib (AC220)

>  <Synonyms> (157)
N/A 

>  <Target> (157)
Flt

>  <Form> (157)
Free Base

>  <CAS> (157)
950769-58-1

>  <URL> (157)
http://www.selleckchem.com/products/AC-220.html

$$$$
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  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
164

>  <Formula> (163)
C17H14O4

>  <MolWeight> (163)
282.29066

>  <Cat> (163)
S1537

>  <Name> (163)
DMXAA (Vadimezan)

>  <Synonyms> (163)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (163)
VDA

>  <Form> (163)
Free Base

>  <CAS> (163)
117570-53-3

>  <URL> (163)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0777    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451    3.2409    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  3  0  0  0  0
  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 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 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (164)
165

>  <Formula> (164)
C16H16N2O3S

>  <MolWeight> (164)
316.37484

>  <Cat> (164)
S1547

>  <Name> (164)
Febuxostat (Uloric)

>  <Synonyms> (164)
Adenuric

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
144060-53-7

>  <URL> (164)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/09292410502D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4291    9.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8624    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0489   10.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 21  1  0  0  0  0
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 55 67  1  1  0  0  0
M  END
>  <Mol_ID> (165)
166

>  <Formula> (165)
C47H73NO17

>  <MolWeight> (165)
924.07902

>  <Cat> (165)
S1636

>  <Name> (165)
Amphotericin B

>  <Synonyms> (165)
N/A

>  <Target> (165)
Antifection

>  <Form> (165)
Free Base

>  <CAS> (165)
1397-89-3

>  <URL> (165)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/09292410502D

 28 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
167

>  <Formula> (166)
C22H25Cl2N3O

>  <MolWeight> (166)
418.3594

>  <Cat> (166)
S2552

>  <Name> (166)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (166)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (166)
Histamine Receptor

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
79307-93-0

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

$$$$
Clarithromycin.cdx
csChFnd80/09292410502D

 52 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (167)
168

>  <Formula> (167)
C38H69NO13

>  <MolWeight> (167)
747.95336

>  <Cat> (167)
S2555

>  <Name> (167)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (167)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (167)
P450

>  <Form> (167)
Free Base

>  <CAS> (167)
81103-11-9

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

$$$$
EX527.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (168)
169

>  <Formula> (168)
C13H13ClN2O

>  <MolWeight> (168)
248.70812

>  <Cat> (168)
S1541

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EX 527

>  <Synonyms> (168)
SEN0014196

>  <Target> (168)
Sirtuin

>  <Form> (168)
Free Base

>  <CAS> (168)
49843-98-3

>  <URL> (168)
http://www.selleckchem.com/products/EX-527.html

$$$$
Ampicillin sodium.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (169)
170

>  <Formula> (169)
C16H18N3NaO4S

>  <MolWeight> (169)
371.38659

>  <Cat> (169)
S3170

>  <Name> (169)
Ampicillin sodium

>  <Synonyms> (169)
N/A 

>  <Target> (169)
Antifection

>  <Form> (169)
Sodium

>  <CAS> (169)
69-52-3

>  <URL> (169)
http://www.selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (170)
171

>  <Formula> (170)
C20H21ClN4O4

>  <MolWeight> (170)
416.85814

>  <Cat> (170)
S1557

>  <Name> (170)
KRN 633

>  <Synonyms> (170)
N/A 

>  <Target> (170)
VEGFR, PDGFR

>  <Form> (170)
Free Base

>  <CAS> (170)
286370-15-8

>  <URL> (170)
http://www.selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/09292410502D

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Akt, S6 kinase

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Free Base

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857531-00-1

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c-Met

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Free Base

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1025720-94-8

>  <URL> (172)
http://www.selleckchem.com/products/BMS-777607.html

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S1565

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VX-809 (Lumacaftor)

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CFTR

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Free Base

>  <CAS> (173)
936727-05-8

>  <URL> (173)
http://www.selleckchem.com/products/VX-809.html

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175

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CC-4047

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TNF-alpha, COX

>  <Form> (174)
Free Base

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19171-19-8

>  <URL> (174)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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    0.0000    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (175)
176

>  <Formula> (175)
C16H13BrF3IN2O4

>  <MolWeight> (175)
561.0890996

>  <Cat> (175)
S1568

>  <Name> (175)
PD318088

>  <Synonyms> (175)
N/A

>  <Target> (175)
MEK 

>  <Form> (175)
Free Base

>  <CAS> (175)
391210-00-7 

>  <URL> (175)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.6808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6833    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    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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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (176)
177

>  <Formula> (176)
C21H21NO2S

>  <MolWeight> (176)
351.46194

>  <Cat> (176)
S1569

>  <Name> (176)
Tazarotene (Avage)

>  <Synonyms> (176)
Tazorac, Avage, Zora

>  <Target> (176)
Retinoid Receptor

>  <Form> (176)
Free Base

>  <CAS> (176)
118292-40-3

>  <URL> (176)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/09292410502D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (177)
178

>  <Formula> (177)
C31H37N5O3

>  <MolWeight> (177)
527.65718

>  <Cat> (177)
S1574

>  <Name> (177)
BIRB 796 (Doramapimod)

>  <Synonyms> (177)
N/A

>  <Target> (177)
p38 MAPK

>  <Form> (177)
Free Base

>  <CAS> (177)
285983-48-4

>  <URL> (177)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/09292410502D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
179

>  <Formula> (178)
C26H21N3O2S

>  <MolWeight> (178)
439.52884

>  <Cat> (178)
S1577

>  <Name> (178)
Tie2 kinase inhibitor

>  <Synonyms> (178)
N/A

>  <Target> (178)
Tie-2

>  <Form> (178)
Free Base

>  <CAS> (178)
948557-43-5

>  <URL> (178)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Reserpine.cdx
csChFnd80/09292410502D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   18.3196    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8989    0.6976    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
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 14  9  1  0  0  0  0
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 22 23  1  0  0  0  0
  3 24  1  1  0  0  0
  8 25  1  6  0  0  0
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 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 12 31  1  6  0  0  0
 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (179)
180

>  <Formula> (179)
C33H40N2O9

>  <MolWeight> (179)
608.6787

>  <Cat> (179)
S1601

>  <Name> (179)
Reserpine

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
Free Base

>  <CAS> (179)
50-55-5

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

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   15.7440   -9.7611    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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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
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 13 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (180)
181

>  <Formula> (180)
C27H30Cl2F2N6O

>  <MolWeight> (180)
563.4695064

>  <Cat> (180)
S2686

>  <Name> (180)
NVP-BSK805 2HCl

>  <Synonyms> (180)
N/A

>  <Target> (180)
JAK

>  <Form> (180)
HCl

>  <CAS> (180)
1092499-93-8 (free base)

>  <URL> (180)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/09292410502D

 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
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   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
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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
  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> (181)
182

>  <Formula> (181)
C14H13N5O5S2

>  <MolWeight> (181)
395.41352

>  <Cat> (181)
S1605

>  <Name> (181)
Cefdinir (Omnicef)

>  <Synonyms> (181)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (181)
Antifection

>  <Form> (181)
Free Base

>  <CAS> (181)
91832-40-5

>  <URL> (181)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/09292410502D

 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
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    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
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    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (182)
183

>  <Formula> (182)
C22H17ClN2

>  <MolWeight> (182)
344.83678

>  <Cat> (182)
S1606

>  <Name> (182)
Clotrimazole (Canesten)

>  <Synonyms> (182)
Lotrimin, Mycelex, Canesten

>  <Target> (182)
Antifection

>  <Form> (182)
Free Base

>  <CAS> (182)
23593-75-1

>  <URL> (182)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  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
  6  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
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (183)
184

>  <Formula> (183)
C9H13BrN2O2

>  <MolWeight> (183)
261.11572

>  <Cat> (183)
S1608

>  <Name> (183)
Pyridostigmine Bromide (Mestinon)

>  <Synonyms> (183)
N/A

>  <Target> (183)
AChR

>  <Form> (183)
Bromide

>  <CAS> (183)
101-26-8

>  <URL> (183)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/09292410502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (184)
185

>  <Formula> (184)
C4H6N2S

>  <MolWeight> (184)
114.16884

>  <Cat> (184)
S1609

>  <Name> (184)
Methimazole (Tapazole, Northyx)

>  <Synonyms> (184)
Basolan, Metazolo, Thiamazole

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
60-56-0

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

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/09292410502D

 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> (185)
186

>  <Formula> (185)
C29H35NO2

>  <MolWeight> (185)
429.5937

>  <Cat> (185)
S2606

>  <Name> (185)
Mifepristone (Mifeprex)

>  <Synonyms> (185)
RU-486, Mifegyne 

>  <Target> (185)
Estrogen/progestogen Receptor

>  <Form> (185)
Free Base

>  <CAS> (185)
84371-65-3

>  <URL> (185)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
Artemether.cdx
csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    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  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
  6 12  1  6  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  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (186)
187

>  <Formula> (186)
C16H26O5

>  <MolWeight> (186)
298.37464

>  <Cat> (186)
S2264

>  <Name> (186)
Artemether

>  <Synonyms> (186)
SM-224, CGP 56696

>  <Target> (186)
Antifection

>  <Form> (186)
Free Base

>  <CAS> (186)
71963-77-4

>  <URL> (186)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    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
  4  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
 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
M  END
>  <Mol_ID> (187)
188

>  <Formula> (187)
C11H12N4O3S

>  <MolWeight> (187)
280.30298

>  <Cat> (187)
S1618

>  <Name> (187)
Sulfameter (Bayrena)

>  <Synonyms> (187)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (187)
DHFR

>  <Form> (187)
Free Base

>  <CAS> (187)
651-06-9

>  <URL> (187)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/09292410502D

 29 32  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  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
    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
    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
    6.9081    5.5523    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
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   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
   12.2308    5.3326    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  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (188)
189

>  <Formula> (188)
C21H26O5

>  <MolWeight> (188)
358.42814

>  <Cat> (188)
S1622

>  <Name> (188)
Prednisone (Adasone)

>  <Synonyms> (188)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (188)
Glucocorticoid Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
19420

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

$$$$
Naproxen sodium.cdx
csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    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
    1.2082    0.0024    0.0000 O   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
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   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
  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
  2 11  1  0  0  0  0
 11 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 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (189)
191

>  <Formula> (189)
C14H13NaO3

>  <MolWeight> (189)
252.24099

>  <Cat> (189)
S1626

>  <Name> (189)
Naproxen Sodium

>  <Synonyms> (189)
Anaprox, Naprelan 

>  <Target> (189)
COX

>  <Form> (189)
Sodium Salt

>  <CAS> (189)
26159-34-2

>  <URL> (189)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   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
    3.6289    0.7000    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
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   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
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    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
  6  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
  5 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
 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 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (190)
192

>  <Formula> (190)
C12H9N3O5S

>  <MolWeight> (190)
307.28196

>  <Cat> (190)
S1627

>  <Name> (190)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (190)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (190)
Others

>  <Form> (190)
Free Base

>  <CAS> (190)
55981-09-4

>  <URL> (190)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/09292410502D

 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> (191)
193

>  <Formula> (191)
C24H31FO6

>  <MolWeight> (191)
434.4977432

>  <Cat> (191)
S1628

>  <Name> (191)
Triamcinolone Acetonide

>  <Synonyms> (191)
Azmacort

>  <Target> (191)
Glucocorticoid Receptor

>  <Form> (191)
Free Base

>  <CAS> (191)
76-25-5 

>  <URL> (191)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/09292410502D

 10 11  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 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
    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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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  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  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (192)
194

>  <Formula> (192)
C5H4N4O

>  <MolWeight> (192)
136.11146

>  <Cat> (192)
S1630

>  <Name> (192)
Allopurinol (Zyloprim)

>  <Synonyms> (192)
Aloprim

>  <Target> (192)
Others

>  <Form> (192)
Free Base

>  <CAS> (192)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  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  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  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (193)
195

>  <Formula> (193)
C5H4N4NaO+

>  <MolWeight> (193)
159.10123

>  <Cat> (193)
S1631

>  <Name> (193)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (193)
 Lopurin, Zyloprim, Aloprim

>  <Target> (193)
Others

>  <Form> (193)
Sodium Salt

>  <CAS> (193)
17795-21-0

>  <URL> (193)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    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  2  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
 11 12  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 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 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (194)
196

>  <Formula> (194)
C31H33N3O6S

>  <MolWeight> (194)
575.67522

>  <Cat> (194)
S1633

>  <Name> (194)
Zafirlukast (Accolate)

>  <Synonyms> (194)
Accolate, Accoleit, Vanticon

>  <Target> (194)
LTR

>  <Form> (194)
Free Base

>  <CAS> (194)
107753-78-6

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

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0706    0.7024    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
    4.8540    2.8098    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  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
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    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  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (195)
197

>  <Formula> (195)
C13H18O2

>  <MolWeight> (195)
206.28082

>  <Cat> (195)
S1638

>  <Name> (195)
Ibuprofen (Advil)

>  <Synonyms> (195)
Brufen, Nurofen, Motrin 

>  <Target> (195)
COX

>  <Form> (195)
Free Base

>  <CAS> (195)
15687-27-1

>  <URL> (195)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    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  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
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (196)
198

>  <Formula> (196)
C12H15N3O2S

>  <MolWeight> (196)
265.3314

>  <Cat> (196)
S1640

>  <Name> (196)
Albendazole (Albenza)

>  <Synonyms> (196)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (196)
Microtubule Associated

>  <Form> (196)
Free Base

>  <CAS> (196)
54965-21-8

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

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/09292410502D

 33 36  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
    1.2082    1.4000    0.0000 C   0  0  2  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    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
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  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
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    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  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
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 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
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (197)
199

>  <Formula> (197)
C24H40O4

>  <MolWeight> (197)
392.572

>  <Cat> (197)
S1643

>  <Name> (197)
Ursodiol (Actigal Urso)

>  <Synonyms> (197)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
128-13-2

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

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    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  1  1  0  0  0  0
  1  6  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 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (198)
200

>  <Formula> (198)
C6H6N4O4

>  <MolWeight> (198)
198.13624

>  <Cat> (198)
S1644

>  <Name> (198)
Nitrofurazone (Nitrofural)

>  <Synonyms> (198)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (198)
Antifection

>  <Form> (198)
Free Base

>  <CAS> (198)
59-87-0

>  <URL> (198)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/09292410502D

 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> (199)
201

>  <Formula> (199)
C16H14O3

>  <MolWeight> (199)
254.28056

>  <Cat> (199)
S1645

>  <Name> (199)
Ketoprofen (Actron)

>  <Synonyms> (199)
Orudis, Oruvail 

>  <Target> (199)
COX

>  <Form> (199)
Free Base

>  <CAS> (199)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    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
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  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  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (200)
202

>  <Formula> (200)
C10H13N5O4

>  <MolWeight> (200)
267.24132

>  <Cat> (200)
S1647

>  <Name> (200)
Adenosine (Adenocard)

>  <Synonyms> (200)
Adenocard

>  <Target> (200)
Others

>  <Form> (200)
Free Base

>  <CAS> (200)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (201)
203

>  <Formula> (201)
C15H22O5

>  <MolWeight> (201)
282.33218

>  <Cat> (201)
S1282

>  <Name> (201)
Artemisinin

>  <Synonyms> (201)
Qinghaosu

>  <Target> (201)
Antifection

>  <Form> (201)
Free Base

>  <CAS> (201)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/09292410502D

 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
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    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (202)
204

>  <Formula> (202)
C19H28O8

>  <MolWeight> (202)
384.42082

>  <Cat> (202)
S2265

>  <Name> (202)
Artesunate

>  <Synonyms> (202)
N/A

>  <Target> (202)
STAT

>  <Form> (202)
Free Base

>  <CAS> (202)
88495-63-0

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

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    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 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
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (203)
205

>  <Formula> (203)
C10H14N2O5

>  <MolWeight> (203)
242.22856

>  <Cat> (203)
S1651

>  <Name> (203)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (203)
N/A

>  <Target> (203)
Reverse Transcriptase

>  <Form> (203)
Free Base

>  <CAS> (203)
3424-98-4

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/09292410502D

 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
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  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (204)
206

>  <Formula> (204)
C13H12O2

>  <MolWeight> (204)
200.23318

>  <Cat> (204)
S1652

>  <Name> (204)
Monobenzone (Benoquin)

>  <Synonyms> (204)
Benoquin

>  <Target> (204)
Tyrosinase

>  <Form> (204)
Free Base

>  <CAS> (204)
103-16-2

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/09292410502D

 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> (205)
207

>  <Formula> (205)
C20H28O2

>  <MolWeight> (205)
300.43512

>  <Cat> (205)
S1653

>  <Name> (205)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (205)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (205)
Retinoid Receptor

>  <Form> (205)
Free Base

>  <CAS> (205)
302-79-4

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

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/09292410502D

 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> (206)
208

>  <Formula> (206)
C19H20N2O2

>  <MolWeight> (206)
308.3743

>  <Cat> (206)
S1654

>  <Name> (206)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (206)
Bute, Butazolidin, Butatron 

>  <Target> (206)
COX

>  <Form> (206)
Free Base

>  <CAS> (206)
50-33-9

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    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
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 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
 14 24  1  1  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
M  END
>  <Mol_ID> (207)
209

>  <Formula> (207)
C24H21F2NO3

>  <MolWeight> (207)
409.4252464

>  <Cat> (207)
S1655

>  <Name> (207)
Ezetimibe (Zetia)

>  <Synonyms> (207)
Zetia, Ezetrol

>  <Target> (207)
Others

>  <Form> (207)
Free Base

>  <CAS> (207)
163222-33-1

>  <URL> (207)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/09292410502D

 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> (208)
210

>  <Formula> (208)
C19H27N3O5S2

>  <MolWeight> (208)
441.56478

>  <Cat> (208)
S1658

>  <Name> (208)
Dofetilide (Tikosyn)

>  <Synonyms> (208)
Tikosyn, UK68798

>  <Target> (208)
Potassium Channel

>  <Form> (208)
Free Base

>  <CAS> (208)
115256-11-6

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

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/09292410502D

  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (209)
211

>  <Formula> (209)
C4H4FN3O

>  <MolWeight> (209)
129.0924632

>  <Cat> (209)
S1666

>  <Name> (209)
Flucytosine (Ancobon)

>  <Synonyms> (209)
5-fluorocytosine, Ancotil

>  <Target> (209)
Antifection

>  <Form> (209)
Free Base

>  <CAS> (209)
2022-85-7

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/09292410502D

 35 38  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  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    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
    7.2704    5.6000    0.0000 C   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
    4.8455    1.4000    0.0000 H   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
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (210)
212

>  <Formula> (210)
C24H31ClO7

>  <MolWeight> (210)
466.95174

>  <Cat> (210)
S1669

>  <Name> (210)
Loteprednol etabonate

>  <Synonyms> (210)
Alrex, Lotemax

>  <Target> (210)
Glucocorticoid Receptor

>  <Form> (210)
Free Base

>  <CAS> (210)
82034-46-6

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

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  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 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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  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 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (211)
213

>  <Formula> (211)
C16H24N10O4

>  <MolWeight> (211)
420.42636

>  <Cat> (211)
S1673

>  <Name> (211)
Aminophylline (Truphylline)

>  <Synonyms> (211)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (211)
PDE

>  <Form> (211)
Ethylenediamine

>  <CAS> (211)
317-34-0 

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

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    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
  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
  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
 13 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 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (212)
214

>  <Formula> (212)
C21H36ClNO

>  <MolWeight> (212)
353.96964

>  <Cat> (212)
S1676

>  <Name> (212)
Amorolfine Hydrochloride

>  <Synonyms> (212)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (212)
Antifection

>  <Form> (212)
Hydrochloride

>  <CAS> (212)
78613-38-4

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

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    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  2  0  0  0  0
  7  9  1  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  2  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
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (213)
215

>  <Formula> (213)
C11H12Cl2N2O5

>  <MolWeight> (213)
323.12938

>  <Cat> (213)
S1677

>  <Name> (213)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (213)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (213)
Antifection

>  <Form> (213)
Free Base

>  <CAS> (213)
56-75-7

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/09292410502D

 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> (214)
216

>  <Formula> (214)
C10H20N2S4

>  <MolWeight> (214)
296.5392

>  <Cat> (214)
S1680

>  <Name> (214)
Disulfiram (Antabuse)

>  <Synonyms> (214)
Antabuse, Antabus

>  <Target> (214)
Dehydrogenase

>  <Form> (214)
Free Base

>  <CAS> (214)
97-77-8

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/09292410502D

 11 11  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
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (215)
217

>  <Formula> (215)
C7H7NO3

>  <MolWeight> (215)
153.13538

>  <Cat> (215)
S1681

>  <Name> (215)
Mesalamine (Lialda)

>  <Synonyms> (215)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (215)
I¦ÊB/IKK

>  <Form> (215)
Free Base

>  <CAS> (215)
89-57-6

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
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 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (216)
218

>  <Formula> (216)
C20H30BrNO3

>  <MolWeight> (216)
412.3611

>  <Cat> (216)
S1683

>  <Name> (216)
Ipratropium bromide

>  <Synonyms> (216)
Atrovent, Apovent, Aerovent

>  <Target> (216)
AChR

>  <Form> (216)
Bromide

>  <CAS> (216)
22254-24-6

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/09292410502D

 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
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    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
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   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8455    1.4000    0.0000 F   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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 10  5  1  0  0  0  0
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 17 24  1  1  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
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (217)
219

>  <Formula> (217)
C28H37FO7

>  <MolWeight> (217)
504.5875832

>  <Cat> (217)
S1688

>  <Name> (217)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (217)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (217)
Glucocorticoid Receptor

>  <Form> (217)
Free Base

>  <CAS> (217)
5593-20-4

>  <URL> (217)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/09292410502D

 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
    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  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
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   10.8199    3.5000    0.0000 C   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
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    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    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
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 12 13  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (218)
220

>  <Formula> (218)
C22H28O5

>  <MolWeight> (218)
372.45472

>  <Cat> (218)
S1689

>  <Name> (218)
Betapar (Meprednisone)

>  <Synonyms> (218)
Betanisona

>  <Target> (218)
Glucocorticoid Receptor

>  <Form> (218)
Free Base

>  <CAS> (218)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/09292410502D

 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
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    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
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    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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   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    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
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  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
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 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
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (219)
221

>  <Formula> (219)
C27H37FO6

>  <MolWeight> (219)
476.5774832

>  <Cat> (219)
S1690

>  <Name> (219)
Betamethasone valerate (Betnovate)

>  <Synonyms> (219)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (219)
Glucocorticoid Receptor

>  <Form> (219)
Free Base

>  <CAS> (219)
2152-44-5 

>  <URL> (219)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/09292410502D

 23 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
    3.6373    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
    4.8497    2.1000    0.0000 N   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
    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 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
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    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  2  0  0  0  0
 13 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
 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (220)
222

>  <Formula> (220)
C19H24N2O2

>  <MolWeight> (220)
312.40606

>  <Cat> (220)
S1691

>  <Name> (220)
Praziquantel (Biltricide)

>  <Synonyms> (220)
Droncit

>  <Target> (220)
Antifection

>  <Form> (220)
Free Base

>  <CAS> (220)
55268-74-1

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

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/09292410502D

 29 32  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  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
    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
    7.2704    5.6000    0.0000 C   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
    7.2704    1.4000    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
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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  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
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (221)
223

>  <Formula> (221)
C21H30O5

>  <MolWeight> (221)
362.4599

>  <Cat> (221)
S1696

>  <Name> (221)
Hydrocortisone (Cortisol)

>  <Synonyms> (221)
Cortisol

>  <Target> (221)
Glucocorticoid Receptor

>  <Form> (221)
Free Base

>  <CAS> (221)
50-23-7

>  <URL> (221)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/09292410502D

 34 38  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  1  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
   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
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   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
   10.1248    2.2876    0.0000 H   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
    7.2704    1.4000    0.0000 H   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
    9.2295    6.9749    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
    8.8671    8.3272    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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (222)
224

>  <Formula> (222)
C24H32O6

>  <MolWeight> (222)
416.50728

>  <Cat> (222)
S1701

>  <Name> (222)
Desonide

>  <Synonyms> (222)
Locapred, Topifug, Tridesilon

>  <Target> (222)
Glucocorticoid Receptor

>  <Form> (222)
Free Base

>  <CAS> (222)
638-94-8

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

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    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
  1  6  1  1  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  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (223)
225

>  <Formula> (223)
C10H12N4O3

>  <MolWeight> (223)
236.22728

>  <Cat> (223)
S1702

>  <Name> (223)
Didanosine (Videx)

>  <Synonyms> (223)
Videx EC 

>  <Target> (223)
NULL

>  <Form> (223)
Free Base

>  <CAS> (223)
69655-05-6

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

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/09292410502D

 15 16  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  1  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  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  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
    9.2646    4.2514    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  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  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (224)
226

>  <Formula> (224)
C8H11N3O3S

>  <MolWeight> (224)
229.25624

>  <Cat> (224)
S1706

>  <Name> (224)
Lamivudine (Epivir)

>  <Synonyms> (224)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (224)
Reverse Transcriptase

>  <Form> (224)
Free Base

>  <CAS> (224)
134678-17-4

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

$$$$
estradiol.cdx
csChFnd80/09292410502D

 23 26  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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (225)
227

>  <Formula> (225)
C18H24O2

>  <MolWeight> (225)
272.38196

>  <Cat> (225)
S1709

>  <Name> (225)
Estradiol

>  <Synonyms> (225)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (225)
Estrogen/progestogen Receptor

>  <Form> (225)
Free Base

>  <CAS> (225)
50-28-2

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

$$$$
FELDENE (piroxicam).cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
228

>  <Formula> (226)
C15H13N3O4S

>  <MolWeight> (226)
331.34642

>  <Cat> (226)
S1713

>  <Name> (226)
Piroxicam (Feldene)

>  <Synonyms> (226)
Roxam

>  <Target> (226)
COX 

>  <Form> (226)
Free Base

>  <CAS> (226)
36322-90-4

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/09292410502D

 33 35  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
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    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  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (227)
229

>  <Formula> (227)
C23H28ClN3O5S

>  <MolWeight> (227)
494.00352

>  <Cat> (227)
S1716

>  <Name> (227)
Glyburide (Glibenclamide)

>  <Synonyms> (227)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (227)
Potassium Channel

>  <Form> (227)
Free Base

>  <CAS> (227)
10238-21-8 

>  <URL> (227)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/09292410502D

 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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M  END
>  <Mol_ID> (228)
230

>  <Formula> (228)
C20H32N5O8P

>  <MolWeight> (228)
501.470541

>  <Cat> (228)
S1718

>  <Name> (228)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (228)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (228)
Reverse Transcriptase

>  <Form> (228)
Free Base

>  <CAS> (228)
142340-99-6

>  <URL> (228)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  1  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  2  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
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (229)
231

>  <Formula> (229)
C9H13N3O3

>  <MolWeight> (229)
211.21782

>  <Cat> (229)
S1719

>  <Name> (229)
Zalcitabine

>  <Synonyms> (229)
Hivid, Dideoxycytidine 

>  <Target> (229)
Reverse Transcriptase

>  <Form> (229)
Free Base

>  <CAS> (229)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    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
  6 10  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
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (230)
232

>  <Formula> (230)
C9H7N7O2S

>  <MolWeight> (230)
277.26258

>  <Cat> (230)
S1721

>  <Name> (230)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (230)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (230)
Rho

>  <Form> (230)
Free Base

>  <CAS> (230)
446-86-6

>  <URL> (230)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 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
 14 16  2  0  0  0  0
  9 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 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (231)
233

>  <Formula> (231)
C19H16ClNO4

>  <MolWeight> (231)
357.78764

>  <Cat> (231)
S1723

>  <Name> (231)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (231)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (231)
COX

>  <Form> (231)
Free Base

>  <CAS> (231)
53-86-1

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/09292410502D

 30 33  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  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
    0.0000    1.3976    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
    3.6373    6.2927    0.0000 O   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
    9.0330    7.3546    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
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   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
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   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
  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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (232)
234

>  <Formula> (232)
C22H30O5

>  <MolWeight> (232)
374.4706

>  <Cat> (232)
S1733

>  <Name> (232)
Methylprednisolone

>  <Synonyms> (232)
Medrol, Solu-Medrol, Medrone

>  <Target> (232)
Glucocorticoid Receptor

>  <Form> (232)
Free Base

>  <CAS> (232)
83-43-2

>  <URL> (232)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  6  1  0  0  0  0
  6  1  2  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
  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> (233)
235

>  <Formula> (233)
C14H13N3O4S2

>  <MolWeight> (233)
351.40072

>  <Cat> (233)
S1734

>  <Name> (233)
Meloxicam (Mobic)

>  <Synonyms> (233)
Metacam, Parocin 

>  <Target> (233)
COX

>  <Form> (233)
Free Base

>  <CAS> (233)
71125-38-7

>  <URL> (233)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/09292410502D

  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> (234)
236

>  <Formula> (234)
C2H5NaO3S2

>  <MolWeight> (234)
164.17907

>  <Cat> (234)
S1735

>  <Name> (234)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (234)
Uromitexan, Mesnex

>  <Target> (234)
Others

>  <Form> (234)
Sodium Salt

>  <CAS> (234)
19767-45-4

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/09292410502D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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  2  0  0  0  0
  5  1  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 10  1  0  0  0  0
 10  6  2  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
M  END
>  <Mol_ID> (235)
237

>  <Formula> (235)
C10H7N3S

>  <MolWeight> (235)
201.24768

>  <Cat> (235)
S1739

>  <Name> (235)
Thiabendazole

>  <Synonyms> (235)
Mintezol, Equizole

>  <Target> (235)
P450 (e.g. CYP17)

>  <Form> (235)
Free Base

>  <CAS> (235)
148-79-8

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

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    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
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   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
    0.0000    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  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
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (236)
238

>  <Formula> (236)
C10H14O4

>  <MolWeight> (236)
198.21576

>  <Cat> (236)
S1740

>  <Name> (236)
Guaifenesin (Guaiphenesin)

>  <Synonyms> (236)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (236)
Others

>  <Form> (236)
Free Base

>  <CAS> (236)
93-14-1

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

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/09292410502D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    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  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  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  4  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 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (237)
239

>  <Formula> (237)
C15H14N4O

>  <MolWeight> (237)
266.29786

>  <Cat> (237)
S1742

>  <Name> (237)
Nevirapine (Viramune)

>  <Synonyms> (237)
Viramune, BI-RG 587

>  <Target> (237)
Reverse Transcriptase

>  <Form> (237)
Free Base

>  <CAS> (237)
129618-40-2

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

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/09292410502D

  9  9  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
    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 N   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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    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
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (238)
240

>  <Formula> (238)
C5H5N3O

>  <MolWeight> (238)
123.1127

>  <Cat> (238)
S1762

>  <Name> (238)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (238)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (238)
Antifection

>  <Form> (238)
Free Base

>  <CAS> (238)
98-96-4

>  <URL> (238)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/09292410502D

 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
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (239)
241

>  <Formula> (239)
C25H28N6O7S3

>  <MolWeight> (239)
620.72082

>  <Cat> (239)
S1768

>  <Name> (239)
Cefditoren pivoxil

>  <Synonyms> (239)
Spectracef , Meiact

>  <Target> (239)
5-alpha Reductase 

>  <Form> (239)
Free Base

>  <CAS> (239)
117467-28-4 

>  <URL> (239)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/09292410502D

 17 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
    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 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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   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
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   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
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    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  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  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  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (240)
242

>  <Formula> (240)
C10H10N4O2S

>  <MolWeight> (240)
250.277

>  <Cat> (240)
S1770

>  <Name> (240)
Sulfadiazine

>  <Synonyms> (240)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (240)
Antifection

>  <Form> (240)
Free Base

>  <CAS> (240)
68-35-9

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

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  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
    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 N   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
    7.2662    2.0927    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
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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
  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
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 14  9  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (241)
243

>  <Formula> (241)
C18H18ClNS

>  <MolWeight> (241)
315.86022

>  <Cat> (241)
S1771

>  <Name> (241)
Chlorprothixene

>  <Synonyms> (241)
Cloxan, Taractan, Truxal

>  <Target> (241)
Dopamine Receptor

>  <Form> (241)
Free Base

>  <CAS> (241)
113-59-7

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

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
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 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
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 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
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 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
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  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (242)
244

>  <Formula> (242)
C22H24N2O9

>  <MolWeight> (242)
460.43396

>  <Cat> (242)
S1773

>  <Name> (242)
Oxytetracycline (Terramycin)

>  <Synonyms> (242)
Terramycin, Liquamycin

>  <Target> (242)
NULL

>  <Form> (242)
Free Base

>  <CAS> (242)
79-57-2

>  <URL> (242)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/09292410502D

 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
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  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> (243)
245

>  <Formula> (243)
C5H5N5S

>  <MolWeight> (243)
167.1917

>  <Cat> (243)
S1774

>  <Name> (243)
Thioguanine

>  <Synonyms> (243)
6-Thioguanine

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <CAS> (243)
154-42-7

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

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/09292410502D

 11 11  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
    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    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
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  7  8  2  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (244)
246

>  <Formula> (244)
C8H10N2S

>  <MolWeight> (244)
166.2434

>  <Cat> (244)
S1777

>  <Name> (244)
Ethionamide

>  <Synonyms> (244)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (244)
Antifection

>  <Form> (244)
Free Base

>  <CAS> (244)
536-33-4

>  <URL> (244)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    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
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   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
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3646    6.3872    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  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 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (245)
247

>  <Formula> (245)
C10H13N5O4

>  <MolWeight> (245)
267.24132

>  <Cat> (245)
S1784

>  <Name> (245)
Vidarabine (Vira-A)

>  <Synonyms> (245)
Vira-A

>  <Target> (245)
5-alpha Reductase 

>  <Form> (245)
Free Base

>  <CAS> (245)
5536-17-4

>  <URL> (245)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/09292410502D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 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
 18 23  1  0  0  0  0
  2 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  2  0  0  0  0
 28 29  1  0  0  0  0
 19 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 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (246)
248

>  <Formula> (246)
C43H51N3O11

>  <MolWeight> (246)
785.87854

>  <Cat> (246)
S1790

>  <Name> (246)
Rifaximin (Xifaxan)

>  <Synonyms> (246)
Rifacol, Fatroximin

>  <Target> (246)
DNA/RNA Synthesis

>  <Form> (246)
Free Base

>  <CAS> (246)
80621-81-4

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/09292410502D

 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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    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  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
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 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
 15 18  1  0  0  0  0
 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
 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
 25 29  2  0  0  0  0
 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> (247)
249

>  <Formula> (247)
C25H38O5

>  <MolWeight> (247)
418.56622

>  <Cat> (247)
S1792

>  <Name> (247)
Simvastatin (Zocor)

>  <Synonyms> (247)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (247)
HMG-CoA Reductase

>  <Form> (247)
Free Base

>  <CAS> (247)
79902-63-9

>  <URL> (247)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/09292410502D

 30 32  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
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    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
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  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 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (248)
250

>  <Formula> (248)
C23H32N2O5

>  <MolWeight> (248)
416.51058

>  <Cat> (248)
S1793

>  <Name> (248)
Ramipril (Altace)

>  <Synonyms> (248)
Tritace

>  <Target> (248)
RAAS

>  <Form> (248)
Free Base

>  <CAS> (248)
87333-19-5

>  <URL> (248)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/09292410502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  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
  9  3  1  0  0  0  0
  8 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
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (249)
251

>  <Formula> (249)
C13H23ClN4O3S

>  <MolWeight> (249)
350.86472

>  <Cat> (249)
S1801

>  <Name> (249)
Ranitidine Hydrochloride

>  <Synonyms> (249)
AH19065

>  <Target> (249)
Histamine Receptor antagonist

>  <Form> (249)
Hydrochloride

>  <CAS> (249)
66357-59-3

>  <URL> (249)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acyclovir.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    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  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  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (250)
252

>  <Formula> (250)
C8H11N5O3

>  <MolWeight> (250)
225.20464

>  <Cat> (250)
S1807

>  <Name> (250)
Acyclovir (Aciclovir)

>  <Synonyms> (250)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (250)
Antifection

>  <Form> (250)
Free Base

>  <CAS> (250)
59277-89-3 

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

$$$$
Baricitinib.cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (251)
253

>  <Formula> (251)
C16H17N7O2S

>  <MolWeight> (251)
371.41688

>  <Cat> (251)
S2851

>  <Name> (251)
Baricitinib (LY3009104)

>  <Synonyms> (251)
INCB 28050

>  <Target> (251)
JAK

>  <Form> (251)
Free Base

>  <CAS> (251)
1187594-09-7

>  <URL> (251)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/09292410502D

 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
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  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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 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> (252)
254

>  <Formula> (252)
C9H5Cl2NO

>  <MolWeight> (252)
214.0481

>  <Cat> (252)
S1839

>  <Name> (252)
Chloroxine

>  <Synonyms> (252)
Capitrol

>  <Target> (252)
Antifection

>  <Form> (252)
Free Base

>  <CAS> (252)
773-76-2

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

$$$$
cimetidine.cdx
csChFnd80/09292410502D

 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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    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0276    2.4165    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  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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M  END
>  <Mol_ID> (253)
255

>  <Formula> (253)
C10H16N6S

>  <MolWeight> (253)
252.33924

>  <Cat> (253)
S1845

>  <Name> (253)
Cimetidine (Tagamet)

>  <Synonyms> (253)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (253)
NULL

>  <Form> (253)
Free Base

>  <CAS> (253)
51481-61-9

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

$$$$
clemastine fumarate.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 12  1  0  0  0  0
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 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (254)
256

>  <Formula> (254)
C25H30ClNO5

>  <MolWeight> (254)
459.9624

>  <Cat> (254)
S1847

>  <Name> (254)
Clemastine Fumarate

>  <Synonyms> (254)
Tavist, Agasten 

>  <Target> (254)
Histamine Receptor

>  <Form> (254)
Fumarate

>  <CAS> (254)
14976-57-9

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

$$$$
Methylthiouracil.cdx
csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   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
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    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  1  0  0  0  0
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  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (255)
257

>  <Formula> (255)
C5H6N2OS

>  <MolWeight> (255)
142.17894

>  <Cat> (255)
S3138

>  <Name> (255)
Methylthiouracil

>  <Synonyms> (255)
N/A

>  <Target> (255)
Others

>  <Form> (255)
Free Base

>  <CAS> (255)
20547

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/09292410502D

 10 10  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
    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (256)
258

>  <Formula> (256)
C6H7N3O

>  <MolWeight> (256)
137.13928

>  <Cat> (256)
S1937

>  <Name> (256)
Isoniazid (Tubizid)

>  <Synonyms> (256)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (256)
Angiogenesis

>  <Form> (256)
Free Base

>  <CAS> (256)
54-85-3

>  <URL> (256)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/09292410502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   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
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    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  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (257)
259

>  <Formula> (257)
C11H8O2

>  <MolWeight> (257)
172.18002

>  <Cat> (257)
S1949

>  <Name> (257)
Menadione

>  <Synonyms> (257)
Vitamin K3

>  <Target> (257)
DNA/RNA Synthesis,phosphatase

>  <Form> (257)
Free Base

>  <CAS> (257)
58-27-5

>  <URL> (257)
http://www.selleckchem.com/products/Menadione.html

$$$$
Methoxsalen.cdx
csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    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
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   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
    4.8455    0.6976    0.0000 O   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
  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  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (258)
260

>  <Formula> (258)
C12H8O4

>  <MolWeight> (258)
216.18952

>  <Cat> (258)
S1952

>  <Name> (258)
Methoxsalen (Oxsoralen)

>  <Synonyms> (258)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (258)
P450 (e.g. CYP17)

>  <Form> (258)
Free Base

>  <CAS> (258)
298-81-7

>  <URL> (258)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Miconazole nitrate.cdx
csChFnd80/09292410502D

 29 30  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
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    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
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    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
  2  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
 11 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 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 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (259)
261

>  <Formula> (259)
C18H15Cl4N3O4

>  <MolWeight> (259)
479.1414

>  <Cat> (259)
S1956

>  <Name> (259)
Miconazole nitrate

>  <Synonyms> (259)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (259)
Antifection

>  <Form> (259)
Nitrate 

>  <CAS> (259)
22832-87-7

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

$$$$
Nicorandil.cdx
csChFnd80/09292410502D

 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
    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
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6911    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  2  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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (260)
262

>  <Formula> (260)
C8H9N3O4

>  <MolWeight> (260)
211.17476

>  <Cat> (260)
S1971

>  <Name> (260)
Nicorandil (Ikorel)

>  <Synonyms> (260)
SG-75

>  <Target> (260)
Potassium Channel

>  <Form> (260)
Free Base

>  <CAS> (260)
65141-46-0

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

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    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
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   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
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (261)
263

>  <Formula> (261)
C18H24BrNO4

>  <MolWeight> (261)
398.29146

>  <Cat> (261)
S1978

>  <Name> (261)
Methscopolamine (Pamine)

>  <Synonyms> (261)
N/A 

>  <Target> (261)
AChR

>  <Form> (261)
quaternary-N bromide salt

>  <CAS> (261)
155-41-9

>  <URL> (261)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    0.0000 O   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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  5  7  1  0  0  0  0
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>  <Mol_ID> (262)
264

>  <Formula> (262)
C23H23ClFNO5

>  <MolWeight> (262)
447.8838232

>  <Cat> (262)
S2001

>  <Name> (262)
Elvitegravir (GS-9137)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Integrase 

>  <Form> (262)
Free Base

>  <CAS> (262)
697761-98-1

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

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (263)
265

>  <Formula> (263)
C29H41F2N5O

>  <MolWeight> (263)
513.6655464

>  <Cat> (263)
S2003

>  <Name> (263)
Maraviroc

>  <Synonyms> (263)
UK-427857, Celsentri 

>  <Target> (263)
CCR5 

>  <Form> (263)
Free Base

>  <CAS> (263)
376348-65-1

>  <URL> (263)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (264)
266

>  <Formula> (264)
C20H21FN6O5

>  <MolWeight> (264)
444.4163432

>  <Cat> (264)
S2005

>  <Name> (264)
Raltegravir (MK-0518)

>  <Synonyms> (264)
Isentress 

>  <Target> (264)
Integrase

>  <Form> (264)
Free Base

>  <CAS> (264)
518048-05-0

>  <URL> (264)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (265)
267

>  <Formula> (265)
C12H13ClN4

>  <MolWeight> (265)
248.71142

>  <Cat> (265)
S2006

>  <Name> (265)
Pyrimethamine

>  <Synonyms> (265)
Daraprim

>  <Target> (265)
NULL

>  <Form> (265)
Free Base

>  <CAS> (265)
58-14-0

>  <URL> (265)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (266)
268

>  <Formula> (266)
C20H17FO3S

>  <MolWeight> (266)
356.4105832

>  <Cat> (266)
S2007

>  <Name> (266)
Sulindac (Clinoril)

>  <Synonyms> (266)
Clinoril, Aflodac, Sulreuma

>  <Target> (266)
NULL

>  <Form> (266)
Free Base

>  <CAS> (266)
38194-50-2

>  <URL> (266)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Sclareolide.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (267)
269

>  <Formula> (267)
C16H26O2

>  <MolWeight> (267)
250.37644

>  <Cat> (267)
S2355

>  <Name> (267)
Sclareolide (Norambreinolide)

>  <Synonyms> (267)
Norambreinolide

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <CAS> (267)
564-20-5

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

$$$$
Silibinin.cdx
csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (268)
270

>  <Formula> (268)
C25H22O10

>  <MolWeight> (268)
482.43618

>  <Cat> (268)
S2357

>  <Name> (268)
Silibinin (Silybin)

>  <Synonyms> (268)
Silybin

>  <Target> (268)
Others

>  <Form> (268)
Free Base

>  <CAS> (268)
22888-70-6

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

$$$$
Silymarin.cdx
csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (269)
271

>  <Formula> (269)
C25H22O10

>  <MolWeight> (269)
482.43618

>  <Cat> (269)
S2358

>  <Name> (269)
Silymarin (Silybin B)

>  <Synonyms> (269)
Silybin B, Silibinin B

>  <Target> (269)
NULL

>  <Form> (269)
Free Base

>  <CAS> (269)
65666-07-1

>  <URL> (269)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Sinomenine.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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M  END
>  <Mol_ID> (270)
272

>  <Formula> (270)
C19H23NO4

>  <MolWeight> (270)
329.39022

>  <Cat> (270)
S2359

>  <Name> (270)
Sinomenine (Cucoline)

>  <Synonyms> (270)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (270)
Others

>  <Form> (270)
Free Base

>  <CAS> (270)
115-53-7

>  <URL> (270)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    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
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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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 10  5  1  0  0  0  0
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  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
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  2 26  1  0  0  0  0
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M  END
>  <Mol_ID> (271)
273

>  <Formula> (271)
C20H20O7

>  <MolWeight> (271)
372.3686

>  <Cat> (271)
S2363

>  <Name> (271)
Tangeretin (Tangeritin)

>  <Synonyms> (271)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (271)
ROS

>  <Form> (271)
Free Base

>  <CAS> (271)
481-53-8

>  <URL> (271)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/09292410502D

 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
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    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.3976    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
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  4  7  1  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  8  1  0  0  0  0
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  6 18  1  0  0  0  0
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 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (272)
274

>  <Formula> (272)
C18H12O3

>  <MolWeight> (272)
276.28608

>  <Cat> (272)
S2364

>  <Name> (272)
Tanshinone I

>  <Synonyms> (272)
N/A

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
568-73-0

>  <URL> (272)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  2  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 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (273)
275

>  <Formula> (273)
C19H18O3

>  <MolWeight> (273)
294.34442

>  <Cat> (273)
S2365

>  <Name> (273)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (273)
Tanshinone B, Tanshinone II

>  <Target> (273)
Lipase

>  <Form> (273)
Free Base

>  <CAS> (273)
568-72-9

>  <URL> (273)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/09292410502D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6 33  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
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 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
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 42 48  1  1  0  0  0
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 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (274)
276

>  <Formula> (274)
C33H42O19

>  <MolWeight> (274)
742.67518

>  <Cat> (274)
S2369

>  <Name> (274)
Troxerutin

>  <Synonyms> (274)
Trihydroxyethylrutin, Troxerutin

>  <Target> (274)
Thrombin

>  <Form> (274)
Free Base

>  <CAS> (274)
7085-55-4

>  <URL> (274)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
Vanillylacetone.cdx
csChFnd80/09292410502D

 14 14  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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M  END
>  <Mol_ID> (275)
277

>  <Formula> (275)
C11H14O3

>  <MolWeight> (275)
194.22706

>  <Cat> (275)
S2371

>  <Name> (275)
Vanillylacetone

>  <Synonyms> (275)
N/A

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <CAS> (275)
122-48-5

>  <URL> (275)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Xanthone.cdx
csChFnd80/09292410502D

 15 17  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 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
    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 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
    3.6373    4.1951    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  2  0  0  0  0
M  END
>  <Mol_ID> (276)
278

>  <Formula> (276)
C13H8O2

>  <MolWeight> (276)
196.20142

>  <Cat> (276)
S2372

>  <Name> (276)
Xanthone (Genicide)

>  <Synonyms> (276)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (276)
Others

>  <Form> (276)
Free Base

>  <CAS> (276)
90-47-1 

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/09292410502D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    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
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  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
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  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
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    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  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  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 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
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (277)
279

>  <Formula> (277)
C42H65NO16

>  <MolWeight> (277)
839.9626

>  <Cat> (277)
S2376

>  <Name> (277)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (277)
AMGZ

>  <Target> (277)
Dehydrogenase

>  <Form> (277)
Glycyrrhizic acid salt

>  <CAS> (277)
1407-03-0

>  <URL> (277)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/09292410502D

 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
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  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  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 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> (278)
280

>  <Formula> (278)
C21H30BrNO4

>  <MolWeight> (278)
440.3712

>  <Cat> (278)
S2378

>  <Name> (278)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (278)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (278)
Others

>  <Form> (278)
Bromide

>  <CAS> (278)
149-64-4

>  <URL> (278)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Gastrodin.cdx
csChFnd80/09292410502D

 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> (279)
281

>  <Formula> (279)
C13H18O7

>  <MolWeight> (279)
286.27782

>  <Cat> (279)
S2383

>  <Name> (279)
Gastrodin (Gastrodine)

>  <Synonyms> (279)
Gastrodine

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <CAS> (279)
62499-27-8 

>  <URL> (279)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hordenine.cdx
csChFnd80/09292410502D

 12 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
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    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 C   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
    7.2662    0.0024    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (280)
282

>  <Formula> (280)
C10H15NO

>  <MolWeight> (280)
165.2322

>  <Cat> (280)
S2385

>  <Name> (280)
Hordenine

>  <Synonyms> (280)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (280)
Antifection

>  <Form> (280)
Free Base

>  <CAS> (280)
539-15-1 

>  <URL> (280)
http://www.selleckchem.com/products/Hordenine.html

$$$$
Indirubin.cdx
csChFnd80/09292410502D

 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
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    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> (281)
283

>  <Formula> (281)
C16H10N2O2

>  <MolWeight> (281)
262.2628

>  <Cat> (281)
S2386

>  <Name> (281)
Indirubin

>  <Synonyms> (281)
N/A

>  <Target> (281)
GSK-3

>  <Form> (281)
Free Base

>  <CAS> (281)
479-41-4 

>  <URL> (281)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/09292410502D

 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
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    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
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   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
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    1.5546   10.4973    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
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  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
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 23 17  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
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 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
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 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 33 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (282)
284

>  <Formula> (282)
C32H45BrN2O8

>  <MolWeight> (282)
665.6123

>  <Cat> (282)
S2387

>  <Name> (282)
Lappaconite Hydrobromide

>  <Synonyms> (282)
N/A

>  <Target> (282)
Others

>  <Form> (282)
Hydrobromide

>  <CAS> (282)
97792-45-5 

>  <URL> (282)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/09292410502D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (283)
285

>  <Formula> (283)
C27H34O14

>  <MolWeight> (283)
582.55046

>  <Cat> (283)
S2389

>  <Name> (283)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (283)
Naringin DC

>  <Target> (283)
Phospholipase (e.g. PLA)

>  <Form> (283)
Free Base

>  <CAS> (283)
18916-17-1

>  <URL> (283)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/09292410502D

 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
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (284)
286

>  <Formula> (284)
C20H22O8

>  <MolWeight> (284)
390.38388

>  <Cat> (284)
S2390

>  <Name> (284)
Polydatin(Piceid)

>  <Synonyms> (284)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (284)
Phospholipase (e.g. PLA)

>  <Form> (284)
Free Base

>  <CAS> (284)
65914-17-2

>  <URL> (284)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Nimesulide.cdx
csChFnd80/09292410502D

 21 22  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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    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
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    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
    7.2620    4.8951    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (285)
287

>  <Formula> (285)
C13H12N2O5S

>  <MolWeight> (285)
308.30978

>  <Cat> (285)
S2040

>  <Name> (285)
Nimesulide

>  <Synonyms> (285)
N/A

>  <Target> (285)
COX

>  <Form> (285)
Free Base

>  <CAS> (285)
51803-78-2

>  <URL> (285)
http://www.selleckchem.com/products/nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/09292410502D

 26 24  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
    0.0000    2.7976    0.0000 O   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
    4.8413    2.7976    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    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
  2  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
  9 12  1  1  0  0  0
  9 13  1  6  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (286)
288

>  <Formula> (286)
C12H19NO10

>  <MolWeight> (286)
337.27996

>  <Cat> (286)
S2615

>  <Name> (286)
Noradrenaline bitartrate monohydrate (Levoph

>  <Synonyms> (286)
N/A 

>  <Target> (286)
Adrenergic Receptor

>  <Form> (286)
bitartrate monohydrate

>  <CAS> (286)
108341-18-0

>  <URL> (286)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/09292410502D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    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
  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
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (287)
289

>  <Formula> (287)
C22H28N2O11

>  <MolWeight> (287)
496.46452

>  <Cat> (287)
S2052

>  <Name> (287)
Oxytetracycline dihydrate

>  <Synonyms> (287)
N/A

>  <Target> (287)
Others

>  <Form> (287)
Dihydrate

>  <CAS> (287)
6153-64-6

>  <URL> (287)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    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
  4  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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 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (288)
290

>  <Formula> (288)
C19H21ClN2O3S

>  <MolWeight> (288)
392.89964

>  <Cat> (288)
S2046

>  <Name> (288)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (288)
N/A 

>  <Target> (288)
P450 (e.g. CYP17)

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
112529-15-4

>  <URL> (288)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    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
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 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  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (289)
291

>  <Formula> (289)
C16H13Cl3N2OS

>  <MolWeight> (289)
387.71122

>  <Cat> (289)
S1910

>  <Name> (289)
Tioconazole

>  <Synonyms> (289)
N/A

>  <Target> (289)
Antifection

>  <Form> (289)
Free Base

>  <CAS> (289)
65899-73-2

>  <URL> (289)
http://www.selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 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
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (290)
292

>  <Formula> (290)
C13H21ClN6O4

>  <MolWeight> (290)
360.79664

>  <Cat> (290)
S1876

>  <Name> (290)
Valaciclovir HCl

>  <Synonyms> (290)
N/A

>  <Target> (290)
Antifection

>  <Form> (290)
Hydrochloride

>  <CAS> (290)
124832-27-5 

>  <URL> (290)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$
AMG 458.cdx
csChFnd80/09292410502D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.5387    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  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
  9 14  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  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
 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
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
 36 37  1  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
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (291)
293

>  <Formula> (291)
C30H29N5O5

>  <MolWeight> (291)
539.58176

>  <Cat> (291)
S2747

>  <Name> (291)
AMG458

>  <Synonyms> (291)
N/A

>  <Target> (291)
c-Met

>  <Form> (291)
Free Base

>  <CAS> (291)
913376-83-7 

>  <URL> (291)
http://www.selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/09292410502D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6923    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (292)
294

>  <Formula> (292)
C29H27N7O4S

>  <MolWeight> (292)
569.63418

>  <Cat> (292)
S2752

>  <Name> (292)
HER2 Inhibitor 1

>  <Synonyms> (292)
N/A

>  <Target> (292)
HER2, EGFR

>  <Form> (292)
Free Base

>  <CAS> (292)
937265-83-3

>  <URL> (292)
http://www.selleckchem.com/products/arry-380.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/09292410502D

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295

>  <Formula> (293)
C15H17FN4O3

>  <MolWeight> (293)
320.3188832

>  <Cat> (293)
S1756

>  <Name> (293)
Enoxacin (Penetrex)

>  <Synonyms> (293)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (293)
Topoisomerase

>  <Form> (293)
Free Base

>  <CAS> (293)
74011-58-8

>  <URL> (293)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AZ628.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (294)
296

>  <Formula> (294)
C27H25N5O2

>  <MolWeight> (294)
451.5197

>  <Cat> (294)
S2746

>  <Name> (294)
AZ628

>  <Synonyms> (294)
N/A

>  <Target> (294)
Raf 

>  <Form> (294)
Free Base

>  <CAS> (294)
878739-06-1

>  <URL> (294)
http://www.selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
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297

>  <Formula> (295)
C20H17Cl2N9O2

>  <MolWeight> (295)
486.31408

>  <Cat> (295)
S2745

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CHIR-98014

>  <Synonyms> (295)
N/A

>  <Target> (295)
GSK-3

>  <Form> (295)
Free Base

>  <CAS> (295)
252935-94-7

>  <URL> (295)
http://www.selleckchem.com/products/chir-98014.html

$$$$
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TGF-beta/Smad

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452342-67-5

>  <URL> (296)
http://www.selleckchem.com/products/gw788388.html

$$$$
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Lapatinib

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N/A

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EGFR, HER2

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Free Base

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231277-92-2

>  <URL> (297)
http://www.selleckchem.com/products/lapatinib.html

$$$$
PA-824.cdx
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PA-824

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Antifection

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187235-37-6

>  <URL> (298)
http://www.selleckchem.com/products/pa-824.html

$$$$
AG1024.cdx
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AG-1024 

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IGF-1R

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Free Base

>  <CAS> (299)
65678-07-1

>  <URL> (299)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/09292410502D

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302

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Amiodarone HCl

>  <Synonyms> (300)
N/A

>  <Target> (300)
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>  <Form> (300)
Hydrochloride

>  <CAS> (300)
19774-82-4

>  <URL> (300)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
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Pefloxacin mesylate

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Antifection

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Mesylate

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70458-95-6

>  <URL> (301)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

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ARQ 197 (Tivantinib)

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>  <Target> (302)
c-Met

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Free Base

>  <CAS> (302)
905854-02-6

>  <URL> (302)
http://www.selleckchem.com/products/arq-197.html

$$$$
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702675-74-9

>  <URL> (303)
http://www.selleckchem.com/products/bx-795.html

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Proteasome

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847499-27-8

>  <URL> (304)
http://www.selleckchem.com/products/cep-18770.html

$$$$
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307

>  <Formula> (305)
C20H16N6

>  <MolWeight> (305)
340.38124

>  <Cat> (305)
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>  <Name> (305)
NVP-BVU972

>  <Synonyms> (305)
N/A

>  <Target> (305)
c-Met

>  <Form> (305)
Free Base

>  <CAS> (305)
1185763-69-2

>  <URL> (305)
http://www.selleckchem.com/products/nvp-bvu972.html

$$$$
SB705498.cdx
csChFnd80/09292410502D

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308

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C17H16BrF3N4O

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429.2343496

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S2773

>  <Name> (306)
SB705498

>  <Synonyms> (306)
N/A 

>  <Target> (306)
TRPV

>  <Form> (306)
Free Base

>  <CAS> (306)
501951-42-4

>  <URL> (306)
http://www.selleckchem.com/products/sb705498.html

$$$$

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309

>  <Formula> (307)
C27H33FN6O7

>  <MolWeight> (307)
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>  <Cat> (307)
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>  <Name> (307)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (307)
CHIR-258 Dilactic acid 

>  <Target> (307)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (307)
Dilactic Acid 

>  <CAS> (307)
852433-84-2

>  <URL> (307)
http://www.selleckchem.com/products/dovitinib.html

$$$$
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694433-59-5

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http://www.selleckchem.com/products/sb-505124.html

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917879-39-1

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http://www.selleckchem.com/products/mk-2461.html

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M  END
>  <Mol_ID> (312)
314

>  <Formula> (312)
C26H25ClF3N5O3

>  <MolWeight> (312)
547.9566096

>  <Cat> (312)
S2784

>  <Name> (312)
TAK-285

>  <Synonyms> (312)
N/A

>  <Target> (312)
EGFR, HER2

>  <Form> (312)
Free Base

>  <CAS> (312)
871026-44-7

>  <URL> (312)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (313)
315

>  <Formula> (313)
C19H16ClNO4

>  <MolWeight> (313)
357.78764

>  <Cat> (313)
S2785

>  <Name> (313)
A-803467

>  <Synonyms> (313)
N/A 

>  <Target> (313)
Sodium Channel 

>  <Form> (313)
Free Base

>  <CAS> (313)
944261-79-4

>  <URL> (313)
http://www.selleckchem.com/products/a-803467.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (314)
316

>  <Formula> (314)
C19H17ClN2O3

>  <MolWeight> (314)
356.80288

>  <Cat> (314)
S2787

>  <Name> (314)
Laquinimod (ABR-215062)

>  <Synonyms> (314)
N/A 

>  <Target> (314)
Immunology & Inflammation related

>  <Form> (314)
Free Base

>  <CAS> (314)
248281-84-7

>  <URL> (314)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
CP-690550.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (315)
317

>  <Formula> (315)
C16H20N6O

>  <MolWeight> (315)
312.3696

>  <Cat> (315)
S2789

>  <Name> (315)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (315)
Tasocitinib 

>  <Target> (315)
JAK

>  <Form> (315)
Free Base

>  <CAS> (315)
477600-75-2

>  <URL> (315)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
WP1066.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
318

>  <Formula> (316)
C17H14BrN3O

>  <MolWeight> (316)
356.21656

>  <Cat> (316)
S2796

>  <Name> (316)
WP1066

>  <Synonyms> (316)
N/A

>  <Target> (316)
JAK 

>  <Form> (316)
Free Base

>  <CAS> (316)
857064-38-1

>  <URL> (316)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (317)
319

>  <Formula> (317)
C14H24N2O3

>  <MolWeight> (317)
268.35196

>  <Cat> (317)
S3019

>  <Name> (317)
Ciclopirox ethanolamine

>  <Synonyms> (317)
N/A

>  <Target> (317)
ATPase

>  <Form> (317)
Ethanolamine

>  <CAS> (317)
41621-49-2

>  <URL> (317)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (318)
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Cannabinoid Receptor 

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Free Base

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168273-06-1

>  <URL> (318)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Bufexamac.cdx
csChFnd80/09292410502D

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Bufexamac

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HDAC 

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2438-72-4

>  <URL> (319)
http://www.selleckchem.com/products/bufexamac.html

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>  <Target> (320)
Others

>  <Form> (320)
Free Base

>  <CAS> (320)
10083-24-6

>  <URL> (320)
http://www.selleckchem.com/products/piceatannol.html

$$$$
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Sotrastaurin (AEB071)

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N/A 

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PKC 

>  <Form> (321)
Free Base

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425637-18-9

>  <URL> (321)
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$$$$
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>  <Mol_ID> (322)
324

>  <Formula> (322)
C27H31Br2ClN4O2

>  <MolWeight> (322)
638.82164

>  <Cat> (322)
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>  <Name> (322)
Lonafarnib (SCH66336)

>  <Synonyms> (322)
N/A 

>  <Target> (322)
Transferase

>  <Form> (322)
Free Base

>  <CAS> (322)
193275-84-2

>  <URL> (322)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (323)
325

>  <Formula> (323)
C19H20N2O3

>  <MolWeight> (323)
324.3737

>  <Cat> (323)
S3032

>  <Name> (323)
Bindarit

>  <Synonyms> (323)
N/A 

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
130641-38-2

>  <URL> (323)
http://www.selleckchem.com/products/bindarit.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (324)
326

>  <Formula> (324)
C41H42N4O8

>  <MolWeight> (324)
718.79418

>  <Cat> (324)
S1786

>  <Name> (324)
Verteporfin (Visudyne)

>  <Synonyms> (324)
Visudyne

>  <Target> (324)
5-alpha Reductase 

>  <Form> (324)
Free Base

>  <CAS> (324)
129497-78-5

>  <URL> (324)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/09292410502D

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Atazanavir sulfate

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BMS-232632-05, Reyataz 

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HIV Protease

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Sulfate

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229975-97-7

>  <URL> (325)
http://www.selleckchem.com/products/Atazanavir.html

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AZD4547

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FGFR

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Free Base

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1035270-39-3

>  <URL> (326)
http://www.selleckchem.com/products/azd4547.html

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Dabrafenib (GSK2118436)

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N/A 

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Raf

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Free Base

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1195765-45-7

>  <URL> (327)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

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148741-30-4

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 17 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
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (329)
331

>  <Formula> (329)
C24H26N6O2S

>  <MolWeight> (329)
462.56724

>  <Cat> (329)
S2806

>  <Name> (329)
CEP33779

>  <Synonyms> (329)
N/A

>  <Target> (329)
JAK

>  <Form> (329)
Free Base

>  <CAS> (329)
1257704-57-6

>  <URL> (329)
http://www.selleckchem.com/products/cep33779.html

$$$$
Pravastatin sodium.cdx
csChFnd80/09292410502D

 32 32  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  1  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  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    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
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    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
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 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
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (330)
332

>  <Formula> (330)
C23H35NaO7

>  <MolWeight> (330)
446.50957

>  <Cat> (330)
S3036

>  <Name> (330)
Pravastatin sodium

>  <Synonyms> (330)
Selektine 

>  <Target> (330)
HMG-CoA Reductase

>  <Form> (330)
Free Base

>  <CAS> (330)
81131-70-6

>  <URL> (330)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/09292410502D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    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
  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
 12 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 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 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
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (331)
333

>  <Formula> (331)
C27H30ClNO10

>  <MolWeight> (331)
563.9808

>  <Cat> (331)
S3035

>  <Name> (331)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (331)
N/A 

>  <Target> (331)
Telomerase

>  <Form> (331)
Hydrochloride

>  <CAS> (331)
23541-50-6

>  <URL> (331)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/09292410502D

 22 24  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 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
  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
  3 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
 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
M  END
>  <Mol_ID> (332)
334

>  <Formula> (332)
C15H10O7

>  <MolWeight> (332)
302.2357

>  <Cat> (332)
S2391

>  <Name> (332)
Quercetin (Sophoretin)

>  <Synonyms> (332)
Meletin, Quercetine

>  <Target> (332)
PI3K, PKC, Src, Sirtuin

>  <Form> (332)
Free Base

>  <CAS> (332)
117-39-5

>  <URL> (332)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/09292410502D

 20 22  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  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
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  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
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (333)
335

>  <Formula> (333)
C15H12O5

>  <MolWeight> (333)
272.25278

>  <Cat> (333)
S2394

>  <Name> (333)
Naringenin

>  <Synonyms> (333)
N/A

>  <Target> (333)
P450

>  <Form> (333)
Free Base

>  <CAS> (333)
480-41-1

>  <URL> (333)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/09292410502D

 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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    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
    2.4207    4.8951    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    2.7951    0.0000 N   0  3  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
    4.8455    4.8951    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
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   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
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    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
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    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
  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  1  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
 13 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 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (334)
336

>  <Formula> (334)
C21H22ClNO4

>  <MolWeight> (334)
387.85668

>  <Cat> (334)
S2397

>  <Name> (334)
Palmatine chloride

>  <Synonyms> (334)
Palmatine hydrochloride

>  <Target> (334)
Others

>  <Form> (334)
Chloride

>  <CAS> (334)
10605-02-4

>  <URL> (334)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/09292410502D

 45 50  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
    3.6331    4.8951    0.0000 O   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
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   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
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    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
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    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  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  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 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 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 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
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (335)
337

>  <Formula> (335)
C33H34N6O6

>  <MolWeight> (335)
610.65966

>  <Cat> (335)
S2037

>  <Name> (335)
Candesartan cilexetil (Atacand)

>  <Synonyms> (335)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (335)
RAAS

>  <Form> (335)
Free Base

>  <CAS> (335)
145040-37-5

>  <URL> (335)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (336)
338

>  <Formula> (336)
C16H21NO3

>  <MolWeight> (336)
275.34284

>  <Cat> (336)
S2127

>  <Name> (336)
S-(+)-Rolipram

>  <Synonyms> (336)
N/A

>  <Target> (336)
PDE

>  <Form> (336)
Free Base

>  <CAS> (336)
85416-73-5

>  <URL> (336)
http://www.selleckchem.com/products/sRolipram.html

$$$$
Roflumilast.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   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
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5951    6.1100    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
  5  8  1  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
 10 12  2  0  0  0  0
 11 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 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (337)
339

>  <Formula> (337)
C17H14Cl2F2N2O3

>  <MolWeight> (337)
403.2074664

>  <Cat> (337)
S2131

>  <Name> (337)
Roflumilast (Daxas)

>  <Synonyms> (337)
Daxas

>  <Target> (337)
PDE

>  <Form> (337)
Free Base

>  <CAS> (337)
162401-32-3

>  <URL> (337)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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VEGFR

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Free Base

>  <CAS> (338)
417716-92-8

>  <URL> (338)
http://www.selleckchem.com/products/E7080.html

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AZD8330

>  <Synonyms> (339)
N/A 

>  <Target> (339)
MEK

>  <Form> (339)
Free Base

>  <CAS> (339)
869357-68-6

>  <URL> (339)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Biotin.cdx
csChFnd80/09292410502D

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342

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C10H16N2O3S

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S3130

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Biotin (Vitamin B7)

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N/A

>  <Target> (340)
Vitamin

>  <Form> (340)
Free Base

>  <CAS> (340)
58-85-5

>  <URL> (340)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

$$$$
Dexamethasone acetate.cdx
csChFnd80/09292410502D

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343

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C24H31FO6

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434.4977432

>  <Cat> (341)
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>  <Name> (341)
Dexamethasone acetate

>  <Synonyms> (341)
N/A

>  <Target> (341)
IL Receptor,Autophagy

>  <Form> (341)
Free Base

>  <CAS> (341)
1177-87-3

>  <URL> (341)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
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M  END
>  <Mol_ID> (342)
344

>  <Formula> (342)
C23H28N4O4S

>  <MolWeight> (342)
456.55782

>  <Cat> (342)
S2149

>  <Name> (342)
GSK1292263

>  <Synonyms> (342)
N/A

>  <Target> (342)
GPR 

>  <Form> (342)
Free Base

>  <CAS> (342)
1032823-75-8

>  <URL> (342)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4676    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
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 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 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (343)
345

>  <Formula> (343)
C16H21NO5S

>  <MolWeight> (343)
339.40664

>  <Cat> (343)
S3104

>  <Name> (343)
Moguisteine

>  <Synonyms> (343)
N/A 

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <CAS> (343)
119637-67-1

>  <URL> (343)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    0.0006    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  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (344)
346

>  <Formula> (344)
C19H21FN2O4

>  <MolWeight> (344)
360.3794432

>  <Cat> (344)
S3105

>  <Name> (344)
Nadifloxacin

>  <Synonyms> (344)
Nadixa 

>  <Target> (344)
Antifection

>  <Form> (344)
Free Base

>  <CAS> (344)
124858-35-1

>  <URL> (344)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3660    3.1915    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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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 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
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (345)
347

>  <Formula> (345)
C20H24ClN

>  <MolWeight> (345)
313.86426

>  <Cat> (345)
S3183

>  <Name> (345)
Amitriptyline HCl 

>  <Synonyms> (345)
N/A 

>  <Target> (345)
5-HT Receptor

>  <Form> (345)
hydrochloride

>  <CAS> (345)
549-18-8

>  <URL> (345)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
KW2449.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (346)
348

>  <Formula> (346)
C20H20N4O

>  <MolWeight> (346)
332.399

>  <Cat> (346)
S2158

>  <Name> (346)
KW 2449

>  <Synonyms> (346)
N/A

>  <Target> (346)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (346)
Free Base

>  <CAS> (346)
1000669-72-6

>  <URL> (346)
http://www.selleckchem.com/products/KW-2449.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (347)
349

>  <Formula> (347)
C22H31N3O6S2

>  <MolWeight> (347)
497.62804

>  <Cat> (347)
S2159

>  <Name> (347)
Tebipenem pivoxil (L-084)

>  <Synonyms> (347)
L-084, TBPM-PI, ME1211 

>  <Target> (347)
Antifection

>  <Form> (347)
Free Base

>  <CAS> (347)
161715-24-8

>  <URL> (347)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
raf265.cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   18.4324    7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2199    7.7807    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
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M  END
>  <Mol_ID> (348)
350

>  <Formula> (348)
C24H16F6N6O

>  <MolWeight> (348)
518.4138592

>  <Cat> (348)
S2161

>  <Name> (348)
RAF265 (CHIR-265)

>  <Synonyms> (348)
N/A 

>  <Target> (348)
Raf, VEGFR

>  <Form> (348)
Free Base

>  <CAS> (348)
927880-90-8

>  <URL> (348)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/09292410502D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (349)
351

>  <Formula> (349)
C24H30ClN3O5

>  <MolWeight> (349)
475.9651

>  <Cat> (349)
S2170

>  <Name> (349)
ITF2357 (Givinostat)

>  <Synonyms> (349)
N/A 

>  <Target> (349)
HDAC 

>  <Form> (349)
Chloride

>  <CAS> (349)
732302-99-7

>  <URL> (349)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/09292410502D

 13 14  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
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  4  7  1  0  0  0  0
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  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (350)
352

>  <Formula> (350)
C9H6O4

>  <MolWeight> (350)
178.14154

>  <Cat> (350)
S2554

>  <Name> (350)
Daphnetin

>  <Synonyms> (350)
N/A 

>  <Target> (350)
DNA/RNA Synthesis

>  <Form> (350)
Free Base

>  <CAS> (350)
486-35-1

>  <URL> (350)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/09292410502D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    2.1000    4.1983    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
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  6  1  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (351)
353

>  <Formula> (351)
C7H17Cl2N2O3P

>  <MolWeight> (351)
279.101241

>  <Cat> (351)
S2057

>  <Name> (351)
Cyclophosphamide monohydrate

>  <Synonyms> (351)
N/A

>  <Target> (351)
DNA alkylator

>  <Form> (351)
Monohydrate

>  <CAS> (351)
6055-19-2

>  <URL> (351)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
LY2784544.cdx
csChFnd80/09292410502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   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  2  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  2  0  0  0  0
  6 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 11  1  0  0  0  0
  2 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 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 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (352)
354

>  <Formula> (352)
C23H25ClFN7O

>  <MolWeight> (352)
469.9423032

>  <Cat> (352)
S2179

>  <Name> (352)
Gandotinib (LY2784544)

>  <Synonyms> (352)
N/A

>  <Target> (352)
JAK 

>  <Form> (352)
Free Base

>  <CAS> (352)
1229236-86-5

>  <URL> (352)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   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
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    5.6073    0.0000 O   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    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
  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
  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
 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
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  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> (353)
355

>  <Formula> (353)
C14H19BCl2N2O4

>  <MolWeight> (353)
361.02866

>  <Cat> (353)
S2180

>  <Name> (353)
Ixazomib (MLN2238)

>  <Synonyms> (353)
N/A

>  <Target> (353)
Proteasome 

>  <Form> (353)
Free Base

>  <CAS> (353)
1072833-77-2

>  <URL> (353)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    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  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
 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
  8 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  9  1  0  0  0  0
 12 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 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (354)
356

>  <Formula> (354)
C19H19ClN2

>  <MolWeight> (354)
310.82056

>  <Cat> (354)
S4012

>  <Name> (354)
Desloratadine 

>  <Synonyms> (354)
N/A

>  <Target> (354)
Histamine Receptor

>  <Form> (354)
Free Base

>  <CAS> (354)
100643-71-8

>  <URL> (354)
http://www.selleckchem.com/products/desloratadine.html

$$$$
Ornidazole.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    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  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  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
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (355)
357

>  <Formula> (355)
C7H10ClN3O3

>  <MolWeight> (355)
219.6256

>  <Cat> (355)
S3121

>  <Name> (355)
Ornidazole

>  <Synonyms> (355)
N/A 

>  <Target> (355)
Antifection

>  <Form> (355)
Free Base

>  <CAS> (355)
16773-42-5

>  <URL> (355)
http://www.selleckchem.com/products/ornidazole.html

$$$$
MLN9708.cdx
csChFnd80/09292410502D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   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
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   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
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    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
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  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
 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
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 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 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (356)
358

>  <Formula> (356)
C20H23BCl2N2O9

>  <MolWeight> (356)
517.12162

>  <Cat> (356)
S2181

>  <Name> (356)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (356)
N/A

>  <Target> (356)
Proteasome

>  <Form> (356)
Free Base

>  <CAS> (356)
1201902-80-8

>  <URL> (356)
http://www.selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/09292410502D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Stromectol

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Antifection

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Free Base

>  <CAS> (357)
70288-86-7

>  <URL> (357)
http://www.selleckchem.com/products/Ivermectin.html

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C6H8N2O2S

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N/A

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Antifection

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Free Base

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63-74-1

>  <URL> (358)
http://www.selleckchem.com/products/Sulfanilamide.html

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AZD8931.cdx
csChFnd80/09292410502D

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361

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C23H25ClFN5O3

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AZD8931

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N/A

>  <Target> (359)
EGFR, HER2

>  <Form> (359)
Free Base

>  <CAS> (359)
848942-61-0

>  <URL> (359)
http://www.selleckchem.com/products/AZD8931.html

$$$$
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csChFnd80/09292410502D

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Syk, Flt

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Besylate

>  <CAS> (360)
841290-81-1

>  <URL> (360)
http://www.selleckchem.com/products/R406.html

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Free Base

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917111-44-5

>  <URL> (361)
http://www.selleckchem.com/products/CYT997.html

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N/A

>  <Target> (362)
Pim

>  <Form> (362)
Free Base

>  <CAS> (362)
1025065-69-3

>  <URL> (362)
http://www.selleckchem.com/products/SGI-1776.html

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c-Met, VEGFR

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1174046-72-0

>  <URL> (363)
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366

>  <Formula> (364)
C21H22ClN3O4

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>  <Cat> (364)
S2205

>  <Name> (364)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (364)
CP-473420 

>  <Target> (364)
EGFR

>  <Form> (364)
Hydrochloride

>  <CAS> (364)
183320-51-6

>  <URL> (364)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
AZ 960.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (365)
367

>  <Formula> (365)
C18H16F2N6

>  <MolWeight> (365)
354.3566464

>  <Cat> (365)
S2214

>  <Name> (365)
AZ 960

>  <Synonyms> (365)
N/A

>  <Target> (365)
JAK

>  <Form> (365)
Free Base

>  <CAS> (365)
905586-69-8

>  <URL> (365)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/09292410502D

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368

>  <Formula> (366)
C23H26F2N2O4

>  <MolWeight> (366)
432.4603464

>  <Cat> (366)
S2215

>  <Name> (366)
DAPT (GSI-IX)

>  <Synonyms> (366)
GSI-IX

>  <Target> (366)
Gamma-secretase, Beta Amyloid

>  <Form> (366)
Free Base

>  <CAS> (366)
208255-80-5

>  <URL> (366)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (367)
369

>  <Formula> (367)
C25H23F3N4O2

>  <MolWeight> (367)
468.4709296

>  <Cat> (367)
S2216

>  <Name> (367)
Mubritinib (TAK 165)

>  <Synonyms> (367)
TAK 165, TAK165

>  <Target> (367)
HER2

>  <Form> (367)
Free Base

>  <CAS> (367)
366017-09-6

>  <URL> (367)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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csChFnd80/09292410502D

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370

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>  <Name> (368)
Momelotinib (CYT387)

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>  <Target> (368)
JAK 

>  <Form> (368)
Free Base

>  <CAS> (368)
1056634-68-4

>  <URL> (368)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (369)
371

>  <Formula> (369)
C27H27N5O2

>  <MolWeight> (369)
453.53558

>  <Cat> (369)
S2220

>  <Name> (369)
SB590885

>  <Synonyms> (369)
GSK2118436 

>  <Target> (369)
Raf

>  <Form> (369)
Free Base

>  <CAS> (369)
405554-55-4 

>  <URL> (369)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
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>  <Mol_ID> (370)
372

>  <Formula> (370)
C22H18O11

>  <MolWeight> (370)
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>  <Cat> (370)
S2250

>  <Name> (370)
(-)-Epigallocatechin gallate

>  <Synonyms> (370)
EGCG

>  <Target> (370)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (370)
Free Base

>  <CAS> (370)
989-51-5

>  <URL> (370)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
AESCULIN.cdx
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>  <Mol_ID> (371)
373

>  <Formula> (371)
C15H16O9

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>  <Cat> (371)
S2258

>  <Name> (371)
Aesculin (Esculin)

>  <Synonyms> (371)
Esculin

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
531-75-9

>  <URL> (371)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
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M  END
>  <Mol_ID> (372)
374

>  <Formula> (372)
C20H30O5

>  <MolWeight> (372)
350.4492

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S2261

>  <Name> (372)
Andrographolide

>  <Synonyms> (372)
N/A

>  <Target> (372)
NF-¦ÊB

>  <Form> (372)
Free Base

>  <CAS> (372)
5508-58-7

>  <URL> (372)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (373)
375

>  <Formula> (373)
C15H10O5

>  <MolWeight> (373)
270.2369

>  <Cat> (373)
S2262

>  <Name> (373)
Apigenin

>  <Synonyms> (373)
N/A

>  <Target> (373)
P450

>  <Form> (373)
Free Base

>  <CAS> (373)
520-36-5

>  <URL> (373)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (374)
376

>  <Formula> (374)
C12H16O7

>  <MolWeight> (374)
272.25124

>  <Cat> (374)
S2263

>  <Name> (374)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (374)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (374)
Estrogen/progestogen Receptor

>  <Form> (374)
Free Base

>  <CAS> (374)
497-76-7

>  <URL> (374)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/09292410502D

 38 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (375)
377

>  <Formula> (375)
C30H48O5

>  <MolWeight> (375)
488.69912

>  <Cat> (375)
S2266

>  <Name> (375)
Asiatic acid

>  <Synonyms> (375)
N/A

>  <Target> (375)
p38 MAPK

>  <Form> (375)
Free Base

>  <CAS> (375)
464-92-6

>  <URL> (375)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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378

>  <Formula> (376)
C15H10O5

>  <MolWeight> (376)
270.2369

>  <Cat> (376)
S2268

>  <Name> (376)
Baicalein

>  <Synonyms> (376)
N/A

>  <Target> (376)
P450

>  <Form> (376)
Free Base

>  <CAS> (376)
491-67-8

>  <URL> (376)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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
  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
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (377)
379

>  <Formula> (377)
C21H18O11

>  <MolWeight> (377)
446.36102

>  <Cat> (377)
S2269

>  <Name> (377)
Baicalin

>  <Synonyms> (377)
N/A

>  <Target> (377)
GABA Receptor

>  <Form> (377)
Free Base

>  <CAS> (377)
21967-41-9

>  <URL> (377)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/09292410502D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
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  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (378)
380

>  <Formula> (378)
C38H72N2O12

>  <MolWeight> (378)
748.98448

>  <Cat> (378)
s1835

>  <Name> (378)
Azithromycin

>  <Synonyms> (378)
CP-62993, XZ-450

>  <Target> (378)
autophagy

>  <Form> (378)
Free Base

>  <CAS> (378)
83905-01-5

>  <URL> (378)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/09292410502D

 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
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3681    8.0406    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
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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 10 12  1  0  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
 16 18  1  0  0  0  0
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 15 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 15  1  0  0  0  0
 20 24  1  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (379)
381

>  <Formula> (379)
C24H33ClN4O6

>  <MolWeight> (379)
508.99502

>  <Cat> (379)
S2228

>  <Name> (379)
Belnacasan (VX-765)

>  <Synonyms> (379)
N/A

>  <Target> (379)
Caspase

>  <Form> (379)
Free Base

>  <CAS> (379)
273404-37-8

>  <URL> (379)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2704    3.4951    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
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   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    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   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
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    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
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  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  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
  2 15  1  6  0  0  0
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 17 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (380)
382

>  <Formula> (380)
C14H16O9

>  <MolWeight> (380)
328.27144

>  <Cat> (380)
S2270

>  <Name> (380)
Bergenin (Cuscutin)

>  <Synonyms> (380)
Cuscutin

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <CAS> (380)
477-90-7

>  <URL> (380)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1927    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
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    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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  4  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  5  1  0  0  0  0
  8 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  9  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 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (381)
383

>  <Formula> (381)
C20H18ClNO4

>  <MolWeight> (381)
371.81422

>  <Cat> (381)
S2271

>  <Name> (381)
Berberine chloride

>  <Synonyms> (381)
N/A

>  <Target> (381)
Antifection

>  <Form> (381)
chloride

>  <CAS> (381)
633-65-8

>  <URL> (381)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3269    3.4147    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
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  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
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
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 19 22  1  0  0  0  0
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  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (382)
384

>  <Formula> (382)
C15H18O8

>  <MolWeight> (382)
326.29862

>  <Cat> (382)
S2276

>  <Name> (382)
Bilobalide

>  <Synonyms> (382)
N/A

>  <Target> (382)
Others

>  <Form> (382)
Free Base

>  <CAS> (382)
33570-04-6

>  <URL> (382)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Caffeic acid.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  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
M  END
>  <Mol_ID> (383)
385

>  <Formula> (383)
C9H8O4

>  <MolWeight> (383)
180.15742

>  <Cat> (383)
S2277

>  <Name> (383)
Caffeic acid

>  <Synonyms> (383)
N/A

>  <Target> (383)
Others

>  <Form> (383)
Free Base

>  <CAS> (383)
331-39-5

>  <URL> (383)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   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
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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
  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
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (384)
386

>  <Formula> (384)
C16H18O9

>  <MolWeight> (384)
354.30872

>  <Cat> (384)
S2280

>  <Name> (384)
Chlorogenic acid

>  <Synonyms> (384)
N/A

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <CAS> (384)
327-97-9

>  <URL> (384)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/09292410502D

 24 27  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
    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
    4.8497    0.7000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  2  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  3  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
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (385)
387

>  <Formula> (385)
C19H22N2O

>  <MolWeight> (385)
294.39078

>  <Cat> (385)
S2282

>  <Name> (385)
Cinchonidine

>  <Synonyms> (385)
N/A

>  <Target> (385)
Antifection

>  <Form> (385)
Free Base

>  <CAS> (385)
485-71-2

>  <URL> (385)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
Cryptotanshinone.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    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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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
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 11 12  2  0  0  0  0
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 16 17  1  0  0  0  0
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 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (386)
388

>  <Formula> (386)
C19H20O3

>  <MolWeight> (386)
296.3603

>  <Cat> (386)
S2285

>  <Name> (386)
Cryptotanshinone

>  <Synonyms> (386)
N/A

>  <Target> (386)
STAT

>  <Form> (386)
Free Base

>  <CAS> (386)
35825-57-1

>  <URL> (386)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/09292410502D

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    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    7.0122    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
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   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
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.1049    0.0000 C   0  0  0  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
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   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    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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 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (387)
389

>  <Formula> (387)
C62H111N11O12

>  <MolWeight> (387)
1202.61124

>  <Cat> (387)
S2286

>  <Name> (387)
Cyclosporin A

>  <Synonyms> (387)
Cyclosporine A

>  <Target> (387)
phosphatase

>  <Form> (387)
Free Base

>  <CAS> (387)
59865-13-3

>  <URL> (387)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/09292410502D

 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
    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  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8843    3.6338    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  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
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 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (388)
390

>  <Formula> (388)
C15H24O5

>  <MolWeight> (388)
284.34806

>  <Cat> (388)
S2290

>  <Name> (388)
Dihydroartemisinin (DHA)

>  <Synonyms> (388)
N/A 

>  <Target> (388)
Others

>  <Form> (388)
Free Base

>  <CAS> (388)
71939-50-9

>  <URL> (388)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/09292410502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  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
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (389)
391

>  <Formula> (389)
C7H16ClNO3

>  <MolWeight> (389)
197.65984

>  <Cat> (389)
S2293

>  <Name> (389)
DL-Carnitine hydrochloride

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
Hydrochloride

>  <CAS> (389)
461-05-2

>  <URL> (389)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Enoxolone.cdx
csChFnd80/09292410502D

 38 42  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  1  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  1  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  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
    7.2704    5.5951    0.0000 C   0  0  0  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
    8.4828    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
 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
  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> (390)
392

>  <Formula> (390)
C30H46O4

>  <MolWeight> (390)
470.68384

>  <Cat> (390)
S2296

>  <Name> (390)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (390)
Glycyrrhetin, Uralenic acid 

>  <Target> (390)
Dehydrogenase

>  <Form> (390)
Free Base

>  <CAS> (390)
471-53-4

>  <URL> (390)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
Fisetin.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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 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
    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
   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
  1  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  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  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
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (391)
393

>  <Formula> (391)
C15H10O6

>  <MolWeight> (391)
286.2363

>  <Cat> (391)
S2298

>  <Name> (391)
Fisetin (Fustel)

>  <Synonyms> (391)
Fustel, Viset

>  <Target> (391)
Sirtuin

>  <Form> (391)
Free Base

>  <CAS> (391)
528-48-3

>  <URL> (391)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/09292410502D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  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
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    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  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
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  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
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (392)
394

>  <Formula> (392)
C42H62O16

>  <MolWeight> (392)
822.93208

>  <Cat> (392)
S2302

>  <Name> (392)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (392)
N/A

>  <Target> (392)
Others

>  <Form> (392)
Free Base

>  <CAS> (392)
1405-86-3

>  <URL> (392)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$

csChFnd80/09292410502D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (393)
395

>  <Formula> (393)
C47H80O17

>  <MolWeight> (393)
917.1279

>  <Cat> (393)
S2306

>  <Name> (393)
Gynostemma Extract

>  <Synonyms> (393)
N/A

>  <Target> (393)
Others

>  <Form> (393)
Free Base

>  <CAS> (393)
80321-63-7 

>  <URL> (393)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (394)
396

>  <Formula> (394)
C12H18N2O3S

>  <MolWeight> (394)
270.34792

>  <Cat> (394)
S2443

>  <Name> (394)
Tolbutamide

>  <Synonyms> (394)
N/A 

>  <Target> (394)
Potassium Channel 

>  <Form> (394)
Free Base

>  <CAS> (394)
64-77-7

>  <URL> (394)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (395)
397

>  <Formula> (395)
C16H14O6

>  <MolWeight> (395)
302.27876

>  <Cat> (395)
S2308

>  <Name> (395)
Hesperetin

>  <Synonyms> (395)
N/A

>  <Target> (395)
Histamine Receptor

>  <Form> (395)
Free Base

>  <CAS> (395)
520-33-2

>  <URL> (395)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/09292410502D

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 10  8  1  1  0  0  0
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M  END
>  <Mol_ID> (396)
398

>  <Formula> (396)
C28H34O15

>  <MolWeight> (396)
610.56056

>  <Cat> (396)
S2309

>  <Name> (396)
Hesperidin

>  <Synonyms> (396)
N/A

>  <Target> (396)
NULL

>  <Form> (396)
Free Base

>  <CAS> (396)
520-26-3

>  <URL> (396)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (397)
399

>  <Formula> (397)
C18H18O2

>  <MolWeight> (397)
266.33432

>  <Cat> (397)
S2310

>  <Name> (397)
Honokiol

>  <Synonyms> (397)
N/A

>  <Target> (397)
Akt, MEK

>  <Form> (397)
Free Base

>  <CAS> (397)
35354-74-6

>  <URL> (397)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/09292410502D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
400

>  <Formula> (398)
C33H40O15

>  <MolWeight> (398)
676.6617

>  <Cat> (398)
S2312

>  <Name> (398)
Icariin

>  <Synonyms> (398)
N/A

>  <Target> (398)
PDE

>  <Form> (398)
Free Base

>  <CAS> (398)
489-32-7

>  <URL> (398)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (399)
401

>  <Formula> (399)
C9H9NO

>  <MolWeight> (399)
147.17386

>  <Cat> (399)
S2313

>  <Name> (399)
Indole-3-carbinol

>  <Synonyms> (399)
N/A

>  <Target> (399)
NF-¦ÊB

>  <Form> (399)
Free Base

>  <CAS> (399)
700-06-1

>  <URL> (399)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
402

>  <Formula> (400)
C15H10O6

>  <MolWeight> (400)
286.2363

>  <Cat> (400)
S2314

>  <Name> (400)
Kaempferol

>  <Synonyms> (400)
N/A

>  <Target> (400)
Estrogen/progestogen Receptor modulator

>  <Form> (400)
Free Base

>  <CAS> (400)
520-18-3

>  <URL> (400)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (401)
403

>  <Formula> (401)
C6H14O6

>  <MolWeight> (401)
182.17176

>  <Cat> (401)
S2317

>  <Name> (401)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (401)
N/A

>  <Target> (401)
Others

>  <Form> (401)
Monohydrate

>  <CAS> (401)
10030-85-0 

>  <URL> (401)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Limonin.cdx
csChFnd80/09292410502D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 14 25  2  0  0  0  0
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  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (402)
404

>  <Formula> (402)
C26H30O8

>  <MolWeight> (402)
470.5116

>  <Cat> (402)
S2319

>  <Name> (402)
Limonin

>  <Synonyms> (402)
N/A

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <CAS> (402)
1180-71-8

>  <URL> (402)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/09292410502D

 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
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M  END
>  <Mol_ID> (403)
405

>  <Formula> (403)
C15H10O6

>  <MolWeight> (403)
286.2363

>  <Cat> (403)
S2320

>  <Name> (403)
Luteolin

>  <Synonyms> (403)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (403)
PDE

>  <Form> (403)
Free Base

>  <CAS> (403)
491-70-3 

>  <URL> (403)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (404)
406

>  <Formula> (404)
C18H18O2

>  <MolWeight> (404)
266.33432

>  <Cat> (404)
S2321

>  <Name> (404)
Magnolol

>  <Synonyms> (404)
2,2'-Bichavicol

>  <Target> (404)
NF-¦ÊB

>  <Form> (404)
Free Base

>  <CAS> (404)
528-43-8

>  <URL> (404)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    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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M  END
>  <Mol_ID> (405)
407

>  <Formula> (405)
C15H12O8

>  <MolWeight> (405)
320.25098

>  <Cat> (405)
S2325

>  <Name> (405)
Morin hydrate (Aurantica)

>  <Synonyms> (405)
N/A

>  <Target> (405)
Others

>  <Form> (405)
Hydrate

>  <CAS> (405)
6202-27-3

>  <URL> (405)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/09292410502D

 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
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 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
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (406)
408

>  <Formula> (406)
C15H10O8

>  <MolWeight> (406)
318.2351

>  <Cat> (406)
S2326

>  <Name> (406)
Myricetin (Cannabiscetin)

>  <Synonyms> (406)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (406)
NULL

>  <Form> (406)
Free Base

>  <CAS> (406)
529-44-2

>  <URL> (406)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Nalidixic acid.cdx
csChFnd80/09292410502D

 17 18  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
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   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
    3.6289    5.5903    0.0000 C   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
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   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
    1.2082    0.0024    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  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 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (407)
409

>  <Formula> (407)
C12H12N2O3

>  <MolWeight> (407)
232.23528

>  <Cat> (407)
S2328

>  <Name> (407)
Nalidixic acid (NegGram)

>  <Synonyms> (407)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (407)
Topoisomerase

>  <Form> (407)
Free Base

>  <CAS> (407)
389-08-2

>  <URL> (407)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/09292410502D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    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
   15.7575    7.6951    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
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    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
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  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
    3.6331    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
    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  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    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
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  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 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  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  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 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
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (408)
410

>  <Formula> (408)
C28H36O15

>  <MolWeight> (408)
612.57644

>  <Cat> (408)
S2331

>  <Name> (408)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (408)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (408)
Others

>  <Form> (408)
Free Base

>  <CAS> (408)
20702-77-6 

>  <URL> (408)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    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
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   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
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    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
  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
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (409)
411

>  <Formula> (409)
C21H22O8

>  <MolWeight> (409)
402.39458

>  <Cat> (409)
S2333

>  <Name> (409)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (409)
N/A 

>  <Target> (409)
MMP

>  <Form> (409)
Free Base

>  <CAS> (409)
478-01-3

>  <URL> (409)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/09292410502D

 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> (410)
412

>  <Formula> (410)
C30H48O3

>  <MolWeight> (410)
456.70032

>  <Cat> (410)
S2334

>  <Name> (410)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (410)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (410)
Antifection

>  <Form> (410)
Free Base

>  <CAS> (410)
508-02-1

>  <URL> (410)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/09292410502D

 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> (411)
413

>  <Formula> (411)
C20H28O6

>  <MolWeight> (411)
364.43272

>  <Cat> (411)
S2335

>  <Name> (411)
Oridonin (Isodonol)

>  <Synonyms> (411)
Isodonol

>  <Target> (411)
Others

>  <Form> (411)
Free Base

>  <CAS> (411)
28957-04-2

>  <URL> (411)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    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
    1.2082    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  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
  6  7  2  0  0  0  0
  4  8  2  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
M  END
>  <Mol_ID> (412)
414

>  <Formula> (412)
C5H4N2O4

>  <MolWeight> (412)
156.09626

>  <Cat> (412)
S2336

>  <Name> (412)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (412)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <CAS> (412)
65-86-1

>  <URL> (412)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    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 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
    6.0580    0.0000    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
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    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
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    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  1  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
  6 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
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (413)
415

>  <Formula> (413)
C15H16O3

>  <MolWeight> (413)
244.28574

>  <Cat> (413)
S2337

>  <Name> (413)
Osthole (Osthol)

>  <Synonyms> (413)
Osthol, Ostole, Ostol

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <CAS> (413)
484-12-8

>  <URL> (413)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/09292410502D

 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
    2.4249    5.6000    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
    4.8497    5.6000    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    7.7000    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
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (414)
416

>  <Formula> (414)
C15H24N2O2

>  <MolWeight> (414)
264.36326

>  <Cat> (414)
S2338

>  <Name> (414)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (414)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (414)
Others

>  <Form> (414)
Free Base

>  <CAS> (414)
16837-52-8 

>  <URL> (414)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    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
    1.2082    4.1927    0.0000 O   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    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  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (415)
417

>  <Formula> (415)
C9H10O3

>  <MolWeight> (415)
166.1739

>  <Cat> (415)
S2339

>  <Name> (415)
Paeonol (Peonol)

>  <Synonyms> (415)
Peonol

>  <Target> (415)
MAO

>  <Form> (415)
Free Base

>  <CAS> (415)
552-41-0 

>  <URL> (415)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/09292410502D

 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> (416)
418

>  <Formula> (416)
C15H20O3

>  <MolWeight> (416)
248.3175

>  <Cat> (416)
S2341

>  <Name> (416)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (416)
N/A 

>  <Target> (416)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (416)
Free Base

>  <CAS> (416)
20554-84-1

>  <URL> (416)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    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
    1.2124    4.2000    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    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 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
    8.4870    2.8000    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
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    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
  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  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
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (417)
419

>  <Formula> (417)
C17H19NO3

>  <MolWeight> (417)
285.33766

>  <Cat> (417)
S2344

>  <Name> (417)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (417)
Piperin 

>  <Target> (417)
P450 (e.g. CYP17)

>  <Form> (417)
Free Base

>  <CAS> (417)
94-62-2 

>  <URL> (417)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  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
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (418)
420

>  <Formula> (418)
C21H20O10

>  <MolWeight> (418)
432.3775

>  <Cat> (418)
S2346

>  <Name> (418)
Puerarin (Kakonein)

>  <Synonyms> (418)
NPI-31G 

>  <Target> (418)
5-HT Receptor

>  <Form> (418)
Free Base

>  <CAS> (418)
3681-99-0

>  <URL> (418)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/09292410502D

 24 24  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 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
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    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
  3 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
 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
M  END
>  <Mol_ID> (419)
421

>  <Formula> (419)
C15H14O9

>  <MolWeight> (419)
338.26626

>  <Cat> (419)
S2347

>  <Name> (419)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (419)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (419)
Others

>  <Form> (419)
Dihydrate

>  <CAS> (419)
6151-25-3

>  <URL> (419)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/09292410502D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    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  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  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (420)
422

>  <Formula> (420)
C18H13N3O

>  <MolWeight> (420)
287.31532

>  <Cat> (420)
S2349

>  <Name> (420)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (420)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (420)
COX

>  <Form> (420)
Free Base

>  <CAS> (420)
84-26-4

>  <URL> (420)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/09292410502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  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    3.4951    0.0000 C   0  0  2  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
    1.2082    3.4951    0.0000 C   0  0  2  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
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    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
    0.0000    4.1927    0.0000 C   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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    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  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 10  2  0  0  0  0
 10  5  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 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  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 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 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
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (421)
423

>  <Formula> (421)
C27H30O16

>  <MolWeight> (421)
610.5175

>  <Cat> (421)
S2350

>  <Name> (421)
Rutin (Rutoside)

>  <Synonyms> (421)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (421)
NULL

>  <Form> (421)
Free Base

>  <CAS> (421)
153-18-4

>  <URL> (421)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   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    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    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
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (422)
424

>  <Formula> (422)
C13H18O7

>  <MolWeight> (422)
286.27782

>  <Cat> (422)
S2351

>  <Name> (422)
Salicin (Salicoside, Salicine)

>  <Synonyms> (422)
Salicoside, Salicine

>  <Target> (422)
COX

>  <Form> (422)
Free Base

>  <CAS> (422)
138-52-3

>  <URL> (422)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    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
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  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
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (423)
425

>  <Formula> (423)
C20H36O2

>  <MolWeight> (423)
308.49864

>  <Cat> (423)
S2354

>  <Name> (423)
Sclareol

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <CAS> (423)
515-03-7

>  <URL> (423)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/09292410502D

 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> (424)
426

>  <Formula> (424)
C15H12O8

>  <MolWeight> (424)
320.25098

>  <Cat> (424)
S2399

>  <Name> (424)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (424)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (424)
Others

>  <Form> (424)
Free Base

>  <CAS> (424)
27200-12-0

>  <URL> (424)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/09292410502D

 19 20  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
    0.0000    0.0024    0.0000 O   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
    6.0496    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    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
  5  8  1  0  0  0  0
  8  9  2  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  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 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (425)
427

>  <Formula> (425)
C15H12O4

>  <MolWeight> (425)
256.25338

>  <Cat> (425)
S2404

>  <Name> (425)
Isoliquiritigenin

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
Free Base

>  <CAS> (425)
961-29-5

>  <URL> (425)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   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
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    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  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
  8 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (426)
428

>  <Formula> (426)
C15H22N2O

>  <MolWeight> (426)
246.34798

>  <Cat> (426)
S2405

>  <Name> (426)
Sophocarpine

>  <Synonyms> (426)
N/A

>  <Target> (426)
Others

>  <Form> (426)
Free Base

>  <CAS> (426)
6483-15-4

>  <URL> (426)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   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
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    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
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    8.4828    4.1927    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  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
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (427)
429

>  <Formula> (427)
C15H10O4

>  <MolWeight> (427)
254.2375

>  <Cat> (427)
S2406

>  <Name> (427)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (427)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (427)
EGFR, mTOR

>  <Form> (427)
Free Base

>  <CAS> (427)
481-74-3

>  <URL> (427)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    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  1  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
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (428)
430

>  <Formula> (428)
C15H24O2

>  <MolWeight> (428)
236.34986

>  <Cat> (428)
S2407

>  <Name> (428)
Curcumol

>  <Synonyms> (428)
N/A

>  <Target> (428)
JAK

>  <Form> (428)
Free Base

>  <CAS> (428)
4871-97-0

>  <URL> (428)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    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
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (429)
431

>  <Formula> (429)
C10H18ClN

>  <MolWeight> (429)
187.70962

>  <Cat> (429)
S2451

>  <Name> (429)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (429)
Symmetrel

>  <Target> (429)
Dopamine Receptor

>  <Form> (429)
Hydrochloride

>  <CAS> (429)
665-66-7

>  <URL> (429)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    2.1000    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
    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
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  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
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (430)
432

>  <Formula> (430)
C17H20Cl2N2S

>  <MolWeight> (430)
355.3251

>  <Cat> (430)
S2456

>  <Name> (430)
Chlorpromazine HCl

>  <Synonyms> (430)
Sonazine

>  <Target> (430)
Dopamine Receptor, Potassium Channel

>  <Form> (430)
Hydrochloride

>  <CAS> (430)
69-09-0

>  <URL> (430)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   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
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
    0.0000    0.7000    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
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (431)
433

>  <Formula> (431)
C16H14O4

>  <MolWeight> (431)
270.27996

>  <Cat> (431)
S3942

>  <Name> (431)
Cardamonin

>  <Synonyms> (431)
Alpinetin chalcone

>  <Target> (431)
Calcium Channel

>  <Form> (431)
free base

>  <CAS> (431)
18956-16-6

>  <URL> (431)
http://selleckchem.com/products/cardamonin.html

$$$$
Estriol.cdx
csChFnd80/09292410502D

 24 27  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  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
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    7.2704    1.4000    0.0000 H   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
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    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
  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  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (432)
434

>  <Formula> (432)
C18H24O3

>  <MolWeight> (432)
288.38136

>  <Cat> (432)
S2466

>  <Name> (432)
Estriol

>  <Synonyms> (432)
Oestriol

>  <Target> (432)
Estrogen/progestogen Receptor

>  <Form> (432)
Free Base

>  <CAS> (432)
50-27-1

>  <URL> (432)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/09292410502D

 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
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    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
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    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> (433)
435

>  <Formula> (433)
C14H19N5O4

>  <MolWeight> (433)
321.33176

>  <Cat> (433)
S2467

>  <Name> (433)
Famciclovir (Famvir)

>  <Synonyms> (433)
Famvir

>  <Target> (433)
Antifection

>  <Form> (433)
Free Base

>  <CAS> (433)
104227-87-4

>  <URL> (433)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/09292410502D

 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
    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    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    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
 10 14  1  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
 15 17  1  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (434)
436

>  <Formula> (434)
C15H13N3O2S

>  <MolWeight> (434)
299.34762

>  <Cat> (434)
S2468

>  <Name> (434)
Fenbendazole (Panacur)

>  <Synonyms> (434)
 Panacur, Safe-Guard

>  <Target> (434)
Antifection

>  <Form> (434)
Free Base

>  <CAS> (434)
43210-67-9

>  <URL> (434)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/09292410502D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   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
  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
  5 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
  1 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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (435)
437

>  <Formula> (435)
C30H60I3N3O3

>  <MolWeight> (435)
891.52911

>  <Cat> (435)
S2471

>  <Name> (435)
Gallamine triethiodide (Flaxedil)

>  <Synonyms> (435)
Flaxedil

>  <Target> (435)
AChR

>  <Form> (435)
tri-quaternary-N iodide salt

>  <CAS> (435)
65-29-2

>  <URL> (435)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Imatinib.cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    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
  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
  7 10  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  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  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 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (436)
438

>  <Formula> (436)
C29H31N7O

>  <MolWeight> (436)
493.60274

>  <Cat> (436)
S2475

>  <Name> (436)
Imatinib (STI571) 

>  <Synonyms> (436)
STI571, Glivec

>  <Form> (436)
Free Base

>  <CAS> (436)
152459-95-5

>  <URL> (436)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/09292410502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (437)
439

>  <Formula> (437)
C18H35ClN2O6S

>  <MolWeight> (437)
442.9983

>  <Cat> (437)
S2479

>  <Name> (437)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (437)
Lincocin

>  <Target> (437)
Antifection

>  <Form> (437)
Hydrochloride

>  <CAS> (437)
859-18-7

>  <URL> (437)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$
Loperamide HCl.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (438)
440

>  <Formula> (438)
C29H34Cl2N2O2

>  <MolWeight> (438)
513.49846

>  <Cat> (438)
S2480

>  <Name> (438)
Loperamide hydrochloride

>  <Synonyms> (438)
N/A

>  <Target> (438)
Opioid Receptor

>  <Form> (438)
Hydrochloride

>  <CAS> (438)
34552-83-5

>  <URL> (438)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
TG1012009.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (439)
441

>  <Formula> (439)
C26H35N7O2S

>  <MolWeight> (439)
509.6668

>  <Cat> (439)
S2692

>  <Name> (439)
TG101209

>  <Synonyms> (439)
N/A

>  <Target> (439)
Flt, JAK, c-RET

>  <Form> (439)
Free Base

>  <CAS> (439)
936091-14-4

>  <URL> (439)
http://www.selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (440)
442

>  <Formula> (440)
C25H24F2N2O3

>  <MolWeight> (440)
438.4664664

>  <Cat> (440)
S2694

>  <Name> (440)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (440)
N/A

>  <Target> (440)
FXR

>  <Form> (440)
Free Base

>  <CAS> (440)
629664-81-9

>  <URL> (440)
http://www.selleckchem.com/products/way-362450.html

$$$$
Moroxydine HCl.cdx
csChFnd80/09292410502D

 13 12  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 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
    2.4249    2.1000    0.0000 N   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 N   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
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    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
  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
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (441)
443

>  <Formula> (441)
C6H14ClN5O

>  <MolWeight> (441)
207.66126

>  <Cat> (441)
S2486

>  <Name> (441)
Moroxydine HCl

>  <Synonyms> (441)
N/A

>  <Target> (441)
Antifection

>  <Form> (441)
Hydrochloride

>  <CAS> (441)
3160-91-6

>  <URL> (441)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/09292410502D

 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> (442)
444

>  <Formula> (442)
C17H20O6

>  <MolWeight> (442)
320.3371

>  <Cat> (442)
S2487

>  <Name> (442)
Mycophenolic acid

>  <Synonyms> (442)
Mycophenolate, RS-61443

>  <Target> (442)
Dehydrogenase

>  <Form> (442)
Free Base

>  <CAS> (442)
24280-93-1

>  <URL> (442)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
   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  2  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
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    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
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  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
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    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  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  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  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 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 15  1  0  0  0  0
M  END
>  <Mol_ID> (443)
445

>  <Formula> (443)
C19H27NO3

>  <MolWeight> (443)
317.42258

>  <Cat> (443)
S2489

>  <Name> (443)
Nateglinide (Starlix)

>  <Synonyms> (443)
Starlix

>  <Target> (443)
Potassium Channel

>  <Form> (443)
Free Base

>  <CAS> (443)
105816-04-4

>  <URL> (443)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/09292410502D

 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
  4  7  1  1  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  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
 11 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 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (444)
446

>  <Formula> (444)
C31H35N2NaO11

>  <MolWeight> (444)
634.60617

>  <Cat> (444)
S2492

>  <Name> (444)
Novobiocin sodium (Albamycin)

>  <Synonyms> (444)
Albamycin, Cathomycin

>  <Target> (444)
Topoisomerase

>  <Form> (444)
Sodium Salt

>  <CAS> (444)
1476-53-5

>  <URL> (444)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olopatadine HCl.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  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
  3  4  2  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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  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 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
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (445)
447

>  <Formula> (445)
C21H24ClNO3

>  <MolWeight> (445)
373.87316

>  <Cat> (445)
S2494

>  <Name> (445)
Olopatadine hydrochloride (Opatanol)

>  <Synonyms> (445)
Opatanol, Pataday, Patanase, Allelock 

>  <Target> (445)
Histamine Receptor

>  <Form> (445)
Hydrochloride

>  <CAS> (445)
140462-76-6

>  <URL> (445)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    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
  5  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
  9 11  2  0  0  0  0
  2 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (446)
448

>  <Formula> (446)
C13H12N2O2

>  <MolWeight> (446)
228.24658

>  <Cat> (446)
S2496

>  <Name> (446)
Ozagrel

>  <Synonyms> (446)
OKY 046 

>  <Target> (446)
Factor Xa

>  <Form> (446)
Free Base

>  <CAS> (446)
82571-53-7

>  <URL> (446)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/09292410502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    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  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (447)
449

>  <Formula> (447)
C20H29ClN2O4

>  <MolWeight> (447)
396.90826

>  <Cat> (447)
S2502

>  <Name> (447)
Quinine hydrochloride dihydrate

>  <Synonyms> (447)
N/A

>  <Target> (447)
Potassium Channel

>  <Form> (447)
Hydrochloride dihydrate

>  <CAS> (447)
6119-47-7 

>  <URL> (447)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  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
    5.0612    4.2599    0.0000 N   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
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    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
  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
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  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  7  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
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (448)
450

>  <Formula> (448)
C8H12N4O5

>  <MolWeight> (448)
244.20468

>  <Cat> (448)
S2504

>  <Name> (448)
Ribavirin (Copegus)

>  <Synonyms> (448)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (448)
Antifection

>  <Form> (448)
Free Base

>  <CAS> (448)
36791-04-5

>  <URL> (448)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/09292410502D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    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
  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
  7 12  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  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 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (449)
451

>  <Formula> (449)
C22H23N3O7S

>  <MolWeight> (449)
473.49892

>  <Cat> (449)
S2505

>  <Name> (449)
Rosiglitazone maleate

>  <Synonyms> (449)
N/A

>  <Target> (449)
PPAR

>  <Form> (449)
Maleate

>  <CAS> (449)
155141-29-0

>  <URL> (449)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/09292410502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  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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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 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
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (450)
452

>  <Formula> (450)
C14H26Cl2N2O7

>  <MolWeight> (450)
405.27144

>  <Cat> (450)
S2510

>  <Name> (450)
Spectinomycin 2HCl

>  <Synonyms> (450)
Actinospectacin

>  <Target> (450)
Antifection

>  <Form> (450)
dihydrochloride

>  <CAS> (450)
21736-83-4

>  <URL> (450)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/09292410502D

 21 22  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    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
 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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (451)
453

>  <Formula> (451)
C12H14N4O4S

>  <MolWeight> (451)
310.32896

>  <Cat> (451)
S2511

>  <Name> (451)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (451)
Sulphadoxine

>  <Target> (451)
Antifection

>  <Form> (451)
Free Base

>  <CAS> (451)
2447-57-6

>  <URL> (451)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    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
  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
 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  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
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (452)
454

>  <Formula> (452)
C21H26ClN

>  <MolWeight> (452)
327.89084

>  <Cat> (452)
S2557

>  <Name> (452)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (452)
Zabel

>  <Target> (452)
Antifection

>  <Form> (452)
Hydrochloride

>  <CAS> (452)
78628-80-5

>  <URL> (452)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/09292410502D

 22 24  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 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
    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 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
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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
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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
 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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (453)
455

>  <Formula> (453)
C20H24ClN

>  <MolWeight> (453)
313.86426

>  <Cat> (453)
S2517

>  <Name> (453)
Maprotiline hydrochloride

>  <Synonyms> (453)
Deprilept, Ludiomil, Psymion

>  <Target> (453)
Reuptake inhibitor

>  <Form> (453)
Hydrochloride

>  <CAS> (453)
10347-81-6

>  <URL> (453)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/09292410502D

 17 18  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 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
    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    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
    4.8455    2.7976    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
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    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
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (454)
456

>  <Formula> (454)
C14H15ClN2

>  <MolWeight> (454)
246.7353

>  <Cat> (454)
S2519

>  <Name> (454)
Naphazoline hydrochloride (Naphcon)

>  <Synonyms> (454)
Naphcon, Albalon

>  <Target> (454)
Adrenergic Receptor

>  <Form> (454)
Hydrochloride

>  <CAS> (454)
550-99-2

>  <URL> (454)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/09292410502D

 15 16  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
    4.8455    2.0976    0.0000 N   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
    3.6331    4.1976    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
    7.2662    2.1000    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
  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  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  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (455)
457

>  <Formula> (455)
C12H17NO2

>  <MolWeight> (455)
207.26888

>  <Cat> (455)
S2528

>  <Name> (455)
Ciclopirox (Penlac)

>  <Synonyms> (455)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (455)
ATPase

>  <Form> (455)
Free Base

>  <CAS> (455)
29342-05-0

>  <URL> (455)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Asaraldehyde.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   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
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    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
    6.0706    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (456)
458

>  <Formula> (456)
C10H12O4

>  <MolWeight> (456)
196.19988

>  <Cat> (456)
S2531

>  <Name> (456)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (456)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (456)
COX

>  <Form> (456)
Free Base

>  <CAS> (456)
4460-86-0 

>  <URL> (456)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/09292410502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  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
 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
 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
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (457)
459

>  <Formula> (457)
C22H38O7

>  <MolWeight> (457)
414.53292

>  <Cat> (457)
S2532

>  <Name> (457)
L-Ascorbyl 6-palmitate

>  <Synonyms> (457)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <CAS> (457)
137-66-6

>  <URL> (457)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/09292410502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    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
  5  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
  4 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 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 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  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> (458)
460

>  <Formula> (458)
C18H15Cl4N3O4

>  <MolWeight> (458)
479.1414

>  <Cat> (458)
S2534

>  <Name> (458)
Isoconazole nitrate (Travogen)

>  <Synonyms> (458)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn 

>  <Target> (458)
Antifection

>  <Form> (458)
Nitrate 

>  <CAS> (458)
24168-96-5

>  <URL> (458)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/09292410502D

 28 29  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
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  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
    6.0496    2.1000    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
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    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
  4  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
 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 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
 10 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
 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> (459)
461

>  <Formula> (459)
C18H16Cl3N3O4

>  <MolWeight> (459)
444.69634

>  <Cat> (459)
S2535

>  <Name> (459)
Econazole nitrate (Spectazole)

>  <Synonyms> (459)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (459)
Calcium Channel

>  <Form> (459)
Nitrate

>  <CAS> (459)
24169-02-6

>  <URL> (459)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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
  5  8  1  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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 12  1  0  0  0  0
 14 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 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (460)
462

>  <Formula> (460)
C18H14Cl4N2O

>  <MolWeight> (460)
416.12856

>  <Cat> (460)
S2536

>  <Name> (460)
Miconazole (Monistat)

>  <Synonyms> (460)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <CAS> (460)
22916-47-8

>  <URL> (460)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    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  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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M  END
>  <Mol_ID> (461)
463

>  <Formula> (461)
C7H11N3O3

>  <MolWeight> (461)
185.18054

>  <Cat> (461)
S2537

>  <Name> (461)
Secnidazole (Flagentyl)

>  <Synonyms> (461)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (461)
Antifection

>  <Form> (461)
Free Base

>  <CAS> (461)
3366-95-8

>  <URL> (461)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
fty720.cdx
csChFnd80/09292410502D

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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 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
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (462)
464

>  <Formula> (462)
C19H34ClNO2

>  <MolWeight> (462)
343.93176

>  <Cat> (462)
S5002

>  <Name> (462)
Fingolimod (FTY720) HCl

>  <Synonyms> (462)
Gilenia 

>  <Target> (462)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (462)
Hydrochloride

>  <URL> (462)
http://www.selleckchem.com/products/FTY720.html

$$$$
P.cdx
csChFnd80/09292410502D

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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (463)
465

>  <Formula> (463)
C43H68ClNO11

>  <MolWeight> (463)
810.45312

>  <Cat> (463)
S5004

>  <Name> (463)
Pimecrolimus

>  <Synonyms> (463)
Elidel, SDZ-ASM-981

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
137071-32-0

>  <URL> (463)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
CP-690550 citrate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (464)
466

>  <Formula> (464)
C22H28N6O8

>  <MolWeight> (464)
504.49312

>  <Cat> (464)
S5001

>  <Name> (464)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (464)
N/A 

>  <Target> (464)
JAK

>  <Form> (464)
Citrate

>  <CAS> (464)
540737-29-9

>  <URL> (464)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/09292410502D

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 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (465)
467

>  <Formula> (465)
C22H18FN7O

>  <MolWeight> (465)
415.4230232

>  <Cat> (465)
S2226

>  <Name> (465)
CAL-101 (GS-1101)

>  <Synonyms> (465)
CAL101

>  <Target> (465)
PI3K 

>  <Form> (465)
Free Base

>  <CAS> (465)
870281-82-6

>  <URL> (465)
http://www.selleckchem.com/products/CAL-101.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9073    2.1544    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (466)
468

>  <Formula> (466)
C20H16ClN5O3

>  <MolWeight> (466)
409.82574

>  <Cat> (466)
S2231

>  <Name> (466)
Telatinib (BAY 57-9352)

>  <Synonyms> (466)
N/A 

>  <Target> (466)
VEGFR, PDGFR, c-Kit

>  <Form> (466)
Free Base

>  <CAS> (466)
332012-40-5

>  <URL> (466)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (467)
469

>  <Formula> (467)
C28H34O15

>  <MolWeight> (467)
610.56056

>  <Cat> (467)
S2332

>  <Name> (467)
Neohesperidin

>  <Synonyms> (467)
N/A

>  <Target> (467)
ROS

>  <Form> (467)
Free Base

>  <CAS> (467)
13241-33-3 

>  <URL> (467)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (468)
470

>  <Formula> (468)
C19H18ClN5O7S3

>  <MolWeight> (468)
560.02352

>  <Cat> (468)
S2543

>  <Name> (468)
Ceftiofur hydrochloride 

>  <Synonyms> (468)
N/A

>  <Target> (468)
Antifection

>  <Form> (468)
Hydrochloride 

>  <CAS> (468)
103980-44-5

>  <URL> (468)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/09292410502D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2951    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    9.6679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951   10.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   10.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    8.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   12.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    8.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7951    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9927   12.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9927    7.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2931    0.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5932    2.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388    1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3622    4.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7083    5.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7627    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4165    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9932    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6454    1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521    3.7835    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  1  0  0  0
  4  7  1  1  0  0  0
  5  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 19 20  1  0  0  0  0
 15 21  1  6  0  0  0
 14 22  1  6  0  0  0
 16 23  1  6  0  0  0
  2 24  1  6  0  0  0
  3 25  2  0  0  0  0
 12 26  1  1  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28  1  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
 28 46  1  1  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (469)
471

>  <Formula> (469)
C37H67NO13

>  <MolWeight> (469)
733.92678

>  <Cat> (469)
s1635

>  <Name> (469)
Erythromycin

>  <Synonyms> (469)
E-Mycin

>  <Target> (469)
Antifection

>  <Form> (469)
Free Base

>  <CAS> (469)
114-07-8

>  <URL> (469)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
PP121.cdx
csChFnd80/09292410502D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  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 10  1  0  0  0  0
  1 11  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 15  1  0  0  0  0
 12 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 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (470)
472

>  <Formula> (470)
C17H17N7

>  <MolWeight> (470)
319.36378

>  <Cat> (470)
S2622

>  <Name> (470)
PP-121

>  <Synonyms> (470)
N/A

>  <Target> (470)
DNA-PK, mTOR, PDGF

>  <Form> (470)
Free Base

>  <CAS> (470)
1092788-83-4

>  <URL> (470)
http://www.selleckchem.com/products/PP121.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  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
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (471)
473

>  <Formula> (471)
C19H19ClN3NaO6S

>  <MolWeight> (471)
475.87843

>  <Cat> (471)
S2564

>  <Name> (471)
Cloxacillin sodium

>  <Synonyms> (471)
Cloxapen, Cloxacap, Orbenin

>  <Target> (471)
Antifection

>  <Form> (471)
Sodium Salt & hydrate

>  <CAS> (471)
7081-44-9

>  <URL> (471)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/09292410502D

 32 35  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  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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (472)
474

>  <Formula> (472)
C23H30O6

>  <MolWeight> (472)
402.4807

>  <Cat> (472)
S2559

>  <Name> (472)
Cortisone acetate (Cortone)

>  <Synonyms> (472)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (472)
Glucocorticoid Receptor

>  <Form> (472)
Free Base

>  <CAS> (472)
18357

>  <URL> (472)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (473)
475

>  <Formula> (473)
C18H19N3O3S

>  <MolWeight> (473)
357.42676

>  <Cat> (473)
S2556

>  <Name> (473)
Rosiglitazone (Avandia)

>  <Synonyms> (473)
Avandia, BRL-49653

>  <Target> (473)
PPAR

>  <Form> (473)
Free Base

>  <CAS> (473)
122320-73-4

>  <URL> (473)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (474)
476

>  <Formula> (474)
C33H32Cl2F3NO3

>  <MolWeight> (474)
618.5132896

>  <Cat> (474)
S2630

>  <Name> (474)
GW3965 HCl

>  <Synonyms> (474)
GW-3965

>  <Target> (474)
Liver X Receptor

>  <Form> (474)
hydrochloride

>  <CAS> (474)
405911-17-3

>  <URL> (474)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (475)
477

>  <Formula> (475)
C22H19N5O

>  <MolWeight> (475)
369.41916

>  <Cat> (475)
S2230

>  <Name> (475)
Galunisertib (LY2157299)

>  <Synonyms> (475)
N/A 

>  <Target> (475)
TGF-beta/Smad

>  <Form> (475)
Free Base

>  <CAS> (475)
700874-72-2

>  <URL> (475)
http://www.selleckchem.com/products/ly2157299.html

$$$$
TAK733.cdx
csChFnd80/09292410502D

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483

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Dolutegravir (GSK1349572)

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S/GSK1349572

>  <Target> (481)
Integrase

>  <Form> (481)
Free Base

>  <CAS> (481)
1051375-16-6

>  <URL> (481)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
WAY-600.cdx
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484

>  <Formula> (482)
C28H30N8O

>  <MolWeight> (482)
494.5908

>  <Cat> (482)
S2689

>  <Name> (482)
WAY-600

>  <Synonyms> (482)
N/A 

>  <Target> (482)
mTOR

>  <Form> (482)
Free Base

>  <CAS> (482)
1062159-35-6 

>  <URL> (482)
http://www.selleckchem.com/products/way-600.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (483)
485

>  <Formula> (483)
C25H27F4N3O3S

>  <MolWeight> (483)
525.5587928

>  <Cat> (483)
S1115

>  <Name> (483)
Odanacatib (MK 0822)

>  <Synonyms> (483)
MK0822

>  <Target> (483)
Cathepsin K

>  <Form> (483)
Free Base

>  <CAS> (483)
603139-19-1

>  <URL> (483)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
BMS-754807.cdx
csChFnd80/09292410502D

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IGF-1R

>  <Form> (484)
Free Base

>  <CAS> (484)
1001350-96-4

>  <URL> (484)
http://www.selleckchem.com/products/BMS-754807.html

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487

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>  <Name> (485)
Suplatast tosylate

>  <Synonyms> (485)
IPD 1151T

>  <Target> (485)
IL Receptor

>  <Form> (485)
Tosylate

>  <CAS> (485)
94055-76-2

>  <URL> (485)
http://www.selleckchem.com/products/suplatast-tosilate.html

$$$$
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TWS119

>  <Synonyms> (486)
N/A

>  <Target> (486)
GSK-3

>  <Form> (486)
Free Base

>  <CAS> (486)
601514-19-6

>  <URL> (486)
http://www.selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
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489

>  <Formula> (487)
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>  <Synonyms> (487)
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>  <Target> (487)
IGF-1R

>  <Form> (487)
Free Base

>  <CAS> (487)
468740-43-4

>  <URL> (487)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
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 18 17  1  1  0  0  0
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  8 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (488)
490

>  <Formula> (488)
C21H27N7O3

>  <MolWeight> (488)
425.48418

>  <Cat> (488)
S1113

>  <Name> (488)
GSK690693

>  <Synonyms> (488)
N/A

>  <Target> (488)
Akt

>  <Form> (488)
Free Base

>  <CAS> (488)
937174-76-0

>  <URL> (488)
http://www.selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6295   10.7949    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 26  1  6  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (489)
491

>  <Formula> (489)
C26H32F2O7

>  <MolWeight> (489)
494.5248864

>  <Cat> (489)
S2608

>  <Name> (489)
Fluocinonide (Vanos)

>  <Synonyms> (489)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm 

>  <Target> (489)
Glucocorticoid Receptor

>  <Form> (489)
Free Base

>  <CAS> (489)
356-12-7

>  <URL> (489)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Ginkgolide A.cdx
csChFnd80/09292410502D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  2  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  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  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
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  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
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 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (490)
492

>  <Formula> (490)
C20H24O9

>  <MolWeight> (490)
408.39916

>  <Cat> (490)
S2026

>  <Name> (490)
Ginkgolide A

>  <Synonyms> (490)
BN52020

>  <Target> (490)
GABA Receptor

>  <Form> (490)
Free Base

>  <CAS> (490)
15291-75-5

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

$$$$
Curcumin.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    2.8098    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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  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
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 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (491)
493

>  <Formula> (491)
C21H20O6

>  <MolWeight> (491)
368.3799

>  <Cat> (491)
S1848

>  <Name> (491)
Curcumin

>  <Synonyms> (491)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (491)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (491)
Free Base

>  <CAS> (491)
458-37-7

>  <URL> (491)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/09292410502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (492)
494

>  <Formula> (492)
C20H22N2O6

>  <MolWeight> (492)
386.39848

>  <Cat> (492)
S2813

>  <Name> (492)
Ciproxifan Maleate

>  <Synonyms> (492)
FUB 359

>  <Target> (492)
Histamine Receptor 

>  <Form> (492)
Maleate

>  <CAS> (492)
184025-19-2

>  <URL> (492)
http://www.selleckchem.com/products/ciproxifan.html

$$$$
Prednisolone acetate.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
495

>  <Formula> (493)
C23H30O6

>  <MolWeight> (493)
402.4807

>  <Cat> (493)
S2570

>  <Name> (493)
Prednisolone acetate (Omnipred)

>  <Synonyms> (493)
Omnipred

>  <Target> (493)
Glucocorticoid Receptor

>  <Form> (493)
Free Base

>  <CAS> (493)
52-21-1

>  <URL> (493)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/09292410502D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (494)
496

>  <Formula> (494)
C6H8O4

>  <MolWeight> (494)
144.12532

>  <Cat> (494)
S2586

>  <Name> (494)
Dimethyl Fumarate

>  <Synonyms> (494)
N/A

>  <Target> (494)
Others

>  <Form> (494)
Free Base

>  <CAS> (494)
624-49-7

>  <URL> (494)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (495)
497

>  <Formula> (495)
C26H23FIN5O4

>  <MolWeight> (495)
615.3947932

>  <Cat> (495)
S2673

>  <Name> (495)
GSK1120212 (Trametinib)

>  <Synonyms> (495)
GSK212 

>  <Target> (495)
MEK 

>  <Form> (495)
Free Base

>  <CAS> (495)
871700-17-3

>  <URL> (495)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
PF3845.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (496)
498

>  <Formula> (496)
C24H23F3N4O2

>  <MolWeight> (496)
456.4602296

>  <Cat> (496)
S2666

>  <Name> (496)
PF-3845

>  <Synonyms> (496)
N/A

>  <Target> (496)
FAAH

>  <Form> (496)
Free Base

>  <CAS> (496)
1196109-52-0

>  <URL> (496)
http://www.selleckchem.com/products/pf-3845.html

$$$$
PHA-665752.cdx
csChFnd80/09292410502D

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    8.4744   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0239    9.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    5.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    7.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    7.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4970    4.6869    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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 28 24  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
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 37 32  1  0  0  0  0
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 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (497)
499

>  <Formula> (497)
C32H34Cl2N4O4S

>  <MolWeight> (497)
641.60776

>  <Cat> (497)
S1070

>  <Name> (497)
PHA-665752

>  <Synonyms> (497)
N/A 

>  <Target> (497)
c-Met

>  <Form> (497)
Free Base

>  <CAS> (497)
477575-56-7

>  <URL> (497)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.0927    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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M  END
>  <Mol_ID> (498)
500

>  <Formula> (498)
C16H18N3NaO5S

>  <MolWeight> (498)
387.38599

>  <Cat> (498)
S2565

>  <Name> (498)
Amoxicillin sodium (Amox)

>  <Synonyms> (498)
Amoxycillin 

>  <Target> (498)
Antifection

>  <Form> (498)
Sodium Salt

>  <CAS> (498)
34642-77-8

>  <URL> (498)
http://www.selleckchem.com/products/amoxicillin-(amox).html

$$$$
Geldanamycin.cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0  0  0  0
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 25  4  1  0  0  0  0
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M  END
>  <Mol_ID> (499)
501

>  <Formula> (499)
C29H40N2O9

>  <MolWeight> (499)
560.6359

>  <Cat> (499)
S2713

>  <Name> (499)
Geldanamycin

>  <Synonyms> (499)
N/A

>  <Target> (499)
HSP

>  <Form> (499)
Free Base

>  <CAS> (499)
30562-34-6

>  <URL> (499)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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1116235-97-2

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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 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  1  1  0  0  0  0
 16 19  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  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (504)
506

>  <Formula> (504)
C20H23BrN2O4

>  <MolWeight> (504)
435.31162

>  <Cat> (504)
S2585

>  <Name> (504)
Brompheniramine hydrogen maleate

>  <Synonyms> (504)
N/A

>  <Target> (504)
Histamine Receptor

>  <Form> (504)
Maleate

>  <CAS> (504)
980-71-2

>  <URL> (504)
http://www.selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  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  8  1  0  0  0  0
  5 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
 16 22  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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (505)
507

>  <Formula> (505)
C24H26N2O4

>  <MolWeight> (505)
406.47424

>  <Cat> (505)
S1831

>  <Name> (505)
Carvedilol

>  <Synonyms> (505)
Coreg, Dilatrend

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Free Base

>  <CAS> (505)
72956-09-3

>  <URL> (505)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/09292410502D

 14 13  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
    0.0000    2.7976    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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   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
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    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
  5  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
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (506)
508

>  <Formula> (506)
C9H14ClNO2

>  <MolWeight> (506)
203.66596

>  <Cat> (506)
S2569

>  <Name> (506)
Phenylephrine hydrochloride

>  <Synonyms> (506)
N/A

>  <Target> (506)
Adrenergic Receptor

>  <Form> (506)
Hydrochloride

>  <CAS> (506)
61-76-7

>  <URL> (506)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
ADONITOL.cdx
csChFnd80/09292410502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   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
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   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
    3.6415    3.5000    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
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (507)
509

>  <Formula> (507)
C5H12O5

>  <MolWeight> (507)
152.14578

>  <Cat> (507)
S2612

>  <Name> (507)
Ribitol (Adonitol)

>  <Synonyms> (507)
Adonite 
)

>  <Target> (507)
Antifection

>  <Form> (507)
Free Base

>  <CAS> (507)
488-81-3 

>  <URL> (507)
http://www.selleckchem.com/products/ribitol-adonitol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    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  0  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
    3.6331    7.2455    0.0000 C   0  0  0  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
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    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
  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
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 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 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 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
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (508)
510

>  <Formula> (508)
C21H21Cl2NO5

>  <MolWeight> (508)
438.30114

>  <Cat> (508)
S2679

>  <Name> (508)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (508)
N/A

>  <Target> (508)
CDK

>  <Form> (508)
Hydrochloride

>  <CAS> (508)
131740-09-5

>  <URL> (508)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    6.0496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    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
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 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
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (509)
511

>  <Formula> (509)
C22H19BrF2N2O3

>  <MolWeight> (509)
477.2986664

>  <Cat> (509)
S2726

>  <Name> (509)
PH-797804

>  <Synonyms> (509)
N/A

>  <Target> (509)
p38 MAPK

>  <Form> (509)
Free Base

>  <CAS> (509)
586379-66-0

>  <URL> (509)
http://www.selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (510)
512

>  <Formula> (510)
C24H25ClFN5O2

>  <MolWeight> (510)
469.9390032

>  <Cat> (510)
S2727

>  <Name> (510)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (510)
N/A

>  <Target> (510)
EGFR

>  <Form> (510)
Free Base

>  <CAS> (510)
1110813-31-4

>  <URL> (510)
http://www.selleckchem.com/products/pf299804.html

$$$$
SB415286.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (511)
513

>  <Formula> (511)
C16H10ClN3O5

>  <MolWeight> (511)
359.7207

>  <Cat> (511)
S2729

>  <Name> (511)
SB 415286

>  <Synonyms> (511)
N/A

>  <Target> (511)
GSK-3

>  <Form> (511)
Free Base

>  <CAS> (511)
264218-23-7

>  <URL> (511)
http://www.selleckchem.com/products/sb-415286.html

$$$$
CP868569.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (512)
514

>  <Formula> (512)
C26H29N5O2

>  <MolWeight> (512)
443.54076

>  <Cat> (512)
S2730

>  <Name> (512)
Crenolanib (CP-868596)

>  <Synonyms> (512)
N/A 

>  <Target> (512)
PDGFR

>  <Form> (512)
Free Base

>  <CAS> (512)
670220-88-9

>  <URL> (512)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
515

>  <Formula> (513)
C8H11NO4S2

>  <MolWeight> (513)
249.30724

>  <Cat> (513)
S1825

>  <Name> (513)
Erdosteine

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
Free Base

>  <CAS> (513)
84611-23-4 

>  <URL> (513)
http://www.selleckchem.com/products/erdosteine.html

$$$$
Fenoprofen calcium.cdx
csChFnd80/09292410502D

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    3.5790    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    0.1860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6209    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -2.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.0264    0.0000 O   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
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  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14  3  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
 17 18  1  0  0  0  0
 17 19  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
 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
 21 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 21  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (514)
516

>  <Formula> (514)
C30H26CaO6

>  <MolWeight> (514)
522.60184

>  <Cat> (514)
S1823

>  <Name> (514)
Fenoprofen calcium

>  <Synonyms> (514)
Nalfon

>  <Target> (514)
Immunology & Inflammation related

>  <Form> (514)
Calcium salt

>  <CAS> (514)
34597-40-5 

>  <URL> (514)
http://www.selleckchem.com/products/fenoprofen-calcium.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4157    1.0573    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  1  0  0  0  0
  7 10  2  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  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 16  1  0  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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (515)
517

>  <Formula> (515)
C20H22ClN3O2

>  <MolWeight> (515)
371.86058

>  <Cat> (515)
S2627

>  <Name> (515)
Tubastatin A hydrochloride

>  <Synonyms> (515)
N/A

>  <Target> (515)
HDAC

>  <Form> (515)
Hydrochloride

>  <CAS> (515)
1310693-92-5

>  <URL> (515)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 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 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (516)
518

>  <Formula> (516)
C16H14ClN3O2

>  <MolWeight> (516)
315.75426

>  <Cat> (516)
S2728

>  <Name> (516)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (516)
Tyrphostin AG-1478

>  <Target> (516)
EGFR

>  <Form> (516)
Free Base

>  <CAS> (516)
153436-53-4

>  <URL> (516)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Clorsulon.cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    1.9100    0.0000 N   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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (517)
519

>  <Formula> (517)
C8H8Cl3N3O4S2

>  <MolWeight> (517)
380.65582

>  <Cat> (517)
S2613

>  <Name> (517)
Clorsulon

>  <Synonyms> (517)
N/A

>  <Target> (517)
Antifection

>  <Form> (517)
Free Base

>  <CAS> (517)
60200-06-8

>  <URL> (517)
http://www.selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/09292410502D

 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
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    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
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    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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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  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> (518)
520

>  <Formula> (518)
C25H31F3O5S

>  <MolWeight> (518)
500.5708496

>  <Cat> (518)
S1992

>  <Name> (518)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (518)
N/A 

>  <Target> (518)
Glucocorticoid Receptor

>  <Form> (518)
Free Base

>  <CAS> (518)
80474-14-2

>  <URL> (518)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/09292410502D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256   11.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   10.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374   10.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   14.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   13.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449   16.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   13.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1256    2.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353    1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4374    1.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6417    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3406    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    6.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2438    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5449    7.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4481    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471    5.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5342    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.9011    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
  5  7  2  0  0  0  0
  2  8  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  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 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (519)
521

>  <Formula> (519)
C42H52N4O12

>  <MolWeight> (519)
804.88188

>  <Cat> (519)
S2020

>  <Name> (519)
Formoterol hemifumarate

>  <Synonyms> (519)
N/A

>  <Target> (519)
Adrenergic Receptor

>  <Form> (519)
Hemifumarate

>  <CAS> (519)
43229-80-7

>  <URL> (519)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    6.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    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  7  1  0  0  0  0
  7  1  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
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  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  5  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
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (520)
522

>  <Formula> (520)
C23H23NO5S

>  <MolWeight> (520)
425.49742

>  <Cat> (520)
S2024

>  <Name> (520)
Ketotifen fumarate (Zaditor)

>  <Synonyms> (520)
N/A 

>  <Target> (520)
Histamine Receptor

>  <Form> (520)
Fumarate 

>  <CAS> (520)
34580-14-8

>  <URL> (520)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/09292410502D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    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
  8  9  2  0  0  0  0
  9 10  1  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
  9 13  1  0  0  0  0
 11 14  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 18  1  0  0  0  0
 15 19  2  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
  5 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
 26 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
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (521)
523

>  <Formula> (521)
C26H33NO6

>  <MolWeight> (521)
455.54332

>  <Cat> (521)
S1994

>  <Name> (521)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (521)
Lacipil, Motens

>  <Target> (521)
Calcium Channel 

>  <Form> (521)
Free Base

>  <CAS> (521)
103890-78-4

>  <URL> (521)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/09292410502D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    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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 15  3  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (522)
524

>  <Formula> (522)
C17H19N3

>  <MolWeight> (522)
265.35286

>  <Cat> (522)
S2016

>  <Name> (522)
Mirtazapine (Remeron, Avanza)

>  <Synonyms> (522)
N/A 

>  <Target> (522)
5-HT Receptor

>  <Form> (522)
Free Base

>  <CAS> (522)
85650-52-8 

>  <URL> (522)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/09292410502D

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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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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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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    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
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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
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 10  5  1  0  0  0  0
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 14 21  1  1  0  0  0
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 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
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (523)
525

>  <Formula> (523)
C27H30Cl2O6

>  <MolWeight> (523)
521.4295

>  <Cat> (523)
S1987

>  <Name> (523)
Mometasone furoate

>  <Synonyms> (523)
N/A

>  <Target> (523)
Glucocorticoid Receptor

>  <Form> (523)
Furoate

>  <CAS> (523)
83919-23-7

>  <URL> (523)
http://www.selleckchem.com/products/mometasone-furoate.html

$$$$
Pidotimod.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    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
  6  7  2  0  0  0  0
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 11 12  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (524)
526

>  <Formula> (524)
C9H12N2O4S

>  <MolWeight> (524)
244.26758

>  <Cat> (524)
S3106

>  <Name> (524)
Pidotimod

>  <Synonyms> (524)
N/A 

>  <Target> (524)
Others

>  <Form> (524)
Free Base

>  <CAS> (524)
121808-62-6

>  <URL> (524)
http://www.selleckchem.com/products/pidotimod.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (525)
527

>  <Formula> (525)
C8H12ClNO3

>  <MolWeight> (525)
205.63878

>  <Cat> (525)
S3113

>  <Name> (525)
Pyridoxine hydrochloride

>  <Synonyms> (525)
N/A 

>  <Target> (525)
Vitamin

>  <Form> (525)
Hydrochloride

>  <CAS> (525)
58-56-0

>  <URL> (525)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Aspartame.cdx
csChFnd80/09292410502D

 21 21  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
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   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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 20 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (526)
528

>  <Formula> (526)
C14H18N2O5

>  <MolWeight> (526)
294.30312

>  <Cat> (526)
S2036

>  <Name> (526)
Aspartame

>  <Synonyms> (526)
Nutrasweet

>  <Target> (526)
Others

>  <Form> (526)
Free Base

>  <CAS> (526)
22839-47-0

>  <URL> (526)
http://www.selleckchem.com/products/aspartame.html

$$$$
Bifonazole.cdx
csChFnd80/09292410502D

 24 27  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
    3.6331    4.8951    0.0000 C   0  0  3  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
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   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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 18  8  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (527)
529

>  <Formula> (527)
C22H18N2

>  <MolWeight> (527)
310.39172

>  <Cat> (527)
S1854

>  <Name> (527)
Bifonazole

>  <Synonyms> (527)
N/A

>  <Target> (527)
Antifection

>  <Form> (527)
Free Base

>  <CAS> (527)
60628-96-8

>  <URL> (527)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/09292410502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    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
  8  9  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 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 15  1  0  0  0  0
 22 25  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> (528)
530

>  <Formula> (528)
C19H18Cl3N3O3S

>  <MolWeight> (528)
474.78852

>  <Cat> (528)
S1833

>  <Name> (528)
Butoconazole nitrate

>  <Synonyms> (528)
N/A

>  <Target> (528)
Antifection

>  <Form> (528)
Nitrate

>  <CAS> (528)
64872-77-1

>  <URL> (528)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    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  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
  6 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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (529)
531

>  <Formula> (529)
C9H13N5O4

>  <MolWeight> (529)
255.23062

>  <Cat> (529)
S1878

>  <Name> (529)
Ganciclovir

>  <Synonyms> (529)
Cytovene

>  <Target> (529)
Antifection

>  <Form> (529)
Free Base

>  <CAS> (529)
82410-32-0

>  <URL> (529)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    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  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 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  2  1  0  0  0  0
  9 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
M  END
>  <Mol_ID> (530)
532

>  <Formula> (530)
C12H14N4O4S

>  <MolWeight> (530)
310.32896

>  <Cat> (530)
S1962

>  <Name> (530)
Sulphadimethoxine

>  <Synonyms> (530)
Di-Methox, Albon

>  <Target> (530)
Antifection

>  <Form> (530)
Free Base

>  <CAS> (530)
122-11-2

>  <URL> (530)
http://www.selleckchem.com/products/sulphadimethoxine.html

$$$$
Cefoperazone acid.cdx
csChFnd80/09292410502D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    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  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  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  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 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  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  1  0  0  0
 24 26  1  0  0  0  0
 26 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  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
 25 35  2  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 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (531)
533

>  <Formula> (531)
C25H27N9O8S2

>  <MolWeight> (531)
645.66738

>  <Cat> (531)
S1611

>  <Name> (531)
Cefoperazone (Cefobid)

>  <Synonyms> (531)
N/A 

>  <Target> (531)
Antifection

>  <Form> (531)
Free Base

>  <CAS> (531)
62893-19-0

>  <URL> (531)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
Acemetacin.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (532)
534

>  <Formula> (532)
C21H18ClNO6

>  <MolWeight> (532)
415.82372

>  <Cat> (532)
S2602

>  <Name> (532)
Acemetacin (Emflex)

>  <Synonyms> (532)
N/A 

>  <Target> (532)
COX

>  <Form> (532)
Free Base

>  <CAS> (532)
53164-05-9

>  <URL> (532)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/09292410502D

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    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (533)
535

>  <Formula> (533)
C33H47NO13

>  <MolWeight> (533)
665.72518

>  <Cat> (533)
S1517

>  <Name> (533)
Natamycin

>  <Synonyms> (533)
Pimaricin

>  <Target> (533)
Antifection

>  <Form> (533)
Free Base

>  <CAS> (533)
7681-93-8

>  <URL> (533)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/09292410502D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
536

>  <Formula> (534)
C47H75NO17

>  <MolWeight> (534)
926.0949

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S1934

>  <Name> (534)
Nystatin (Fungicidin)

>  <Synonyms> (534)
N/A

>  <Target> (534)
Others

>  <Form> (534)
Free Base

>  <CAS> (534)
1400-61-9

>  <URL> (534)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Clobetasol propionate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (535)
537

>  <Formula> (535)
C25H32ClFO5

>  <MolWeight> (535)
466.9699832

>  <Cat> (535)
S2584

>  <Name> (535)
Clobetasol propionate

>  <Synonyms> (535)
N/A

>  <Target> (535)
Glucocorticoid Receptor

>  <Form> (535)
Free Base

>  <CAS> (535)
25122-46-7

>  <URL> (535)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Phenacetin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (536)
538

>  <Formula> (536)
C10H13NO2

>  <MolWeight> (536)
179.21572

>  <Cat> (536)
S2577

>  <Name> (536)
Phenacetin

>  <Synonyms> (536)
N/A

>  <Target> (536)
COX

>  <Form> (536)
Free Base

>  <CAS> (536)
62-44-2

>  <URL> (536)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (537)
539

>  <Formula> (537)
C19H20N2O3S

>  <MolWeight> (537)
356.4387

>  <Cat> (537)
S2590

>  <Name> (537)
Pioglitazone (Actos)

>  <Synonyms> (537)
N/A 

>  <Target> (537)
PPAR

>  <Form> (537)
Free Base

>  <CAS> (537)
111025-46-8

>  <URL> (537)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (538)
540

>  <Formula> (538)
C22H25ClN2O8

>  <MolWeight> (538)
480.8955

>  <Cat> (538)
S2574

>  <Name> (538)
Tetracycline hydrochloride

>  <Synonyms> (538)
N/A

>  <Target> (538)
Antifection

>  <Form> (538)
Hydrochloride

>  <CAS> (538)
64-75-5

>  <URL> (538)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/09292410502D

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    6.0706    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
M  END
>  <Mol_ID> (539)
541

>  <Formula> (539)
C12H15Cl2NO5S

>  <MolWeight> (539)
356.2222

>  <Cat> (539)
S2583

>  <Name> (539)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (539)
N/A 

>  <Target> (539)
Antifection

>  <Form> (539)
Free Base

>  <CAS> (539)
15318-45-3

>  <URL> (539)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Tolfenamic acid.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    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
    4.8455    2.1024    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 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
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   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
    8.4786    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  1  0  0  0  0
  1  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  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  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (540)
542

>  <Formula> (540)
C14H12ClNO2

>  <MolWeight> (540)
261.70358

>  <Cat> (540)
S1959

>  <Name> (540)
Tolfenamic acid

>  <Synonyms> (540)
N/A

>  <Target> (540)
COX

>  <Form> (540)
Free Base

>  <CAS> (540)
13710-19-5

>  <URL> (540)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Zidovudine.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   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  2  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
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  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
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (541)
543

>  <Formula> (541)
C10H13N5O4

>  <MolWeight> (541)
267.24132

>  <Cat> (541)
S2579

>  <Name> (541)
Zidovudine (Retrovir)

>  <Synonyms> (541)
azidothymidine

>  <Target> (541)
Reverse Transcriptase

>  <Form> (541)
Free Base

>  <CAS> (541)
30516-87-1

>  <URL> (541)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Genipin.cdx
csChFnd80/09292410502D

 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> (542)
544

>  <Formula> (542)
C11H14O5

>  <MolWeight> (542)
226.22586

>  <Cat> (542)
S2412

>  <Name> (542)
Genipin

>  <Synonyms> (542)
N/A

>  <Target> (542)
Others

>  <Form> (542)
Free Base

>  <CAS> (542)
6902-77-8

>  <URL> (542)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.3927    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  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 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  1  0  0  0  0
 18 10  1  0  0  0  0
 16 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (543)
545

>  <Formula> (543)
C17H24O10

>  <MolWeight> (543)
388.36646

>  <Cat> (543)
S2411

>  <Name> (543)
Geniposide

>  <Synonyms> (543)
N/A

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <CAS> (543)
24512-63-8

>  <URL> (543)
http://www.selleckchem.com/products/geniposide.html

$$$$
Geniposidic acid.cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    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  2  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
  3 10  1  6  0  0  0
 11 10  1  1  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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  5 21  1  6  0  0  0
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  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (544)
546

>  <Formula> (544)
C16H22O10

>  <MolWeight> (544)
374.33988

>  <Cat> (544)
S2413

>  <Name> (544)
Geniposidic acid

>  <Synonyms> (544)
N/A

>  <Target> (544)
Immunology & Inflammation related

>  <Form> (544)
Free Base

>  <CAS> (544)
27741-01-1

>  <URL> (544)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/09292410502D

 22 24  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
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   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 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 12  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 18  1  0  0  0  0
M  END
>  <Mol_ID> (545)
547

>  <Formula> (545)
C15H21N3O3S

>  <MolWeight> (545)
323.41054

>  <Cat> (545)
S2601

>  <Name> (545)
Gliclazide (Diamicron)

>  <Synonyms> (545)
N/A 

>  <Target> (545)
Potassium Channel

>  <Form> (545)
Free Base

>  <CAS> (545)
21187-98-4

>  <URL> (545)
http://www.selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    4.9073    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
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (546)
548

>  <Formula> (546)
C19H30O5

>  <MolWeight> (546)
338.4385

>  <Cat> (546)
S2605

>  <Name> (546)
Idebenone

>  <Synonyms> (546)
N/A

>  <Target> (546)
ROS

>  <Form> (546)
Free Base

>  <CAS> (546)
58186-27-9

>  <URL> (546)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/09292410502D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4295    5.0387    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
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  1  7  1  1  0  0  0
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  4 11  1  6  0  0  0
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 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  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
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (547)
549

>  <Formula> (547)
C23H28O11

>  <MolWeight> (547)
480.46182

>  <Cat> (547)
S2410

>  <Name> (547)
Paeoniflorin

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
Free Base

>  <CAS> (547)
23180-57-6 

>  <URL> (547)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0263    7.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5624    5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  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  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (548)
550

>  <Formula> (548)
C21H22ClN

>  <MolWeight> (548)
323.85908

>  <Cat> (548)
S2044

>  <Name> (548)
Cyproheptadine hydrochloride (Periactin)

>  <Synonyms> (548)
N/A 

>  <Target> (548)
Histamine Receptor

>  <Form> (548)
Hydrochloride

>  <CAS> (548)
969-33-5 

>  <URL> (548)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cytidine.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
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  9  2  1  1  0  0  0
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 10 11  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (549)
551

>  <Formula> (549)
C9H13N3O5

>  <MolWeight> (549)
243.21662

>  <Cat> (549)
S2053

>  <Name> (549)
Cytidine

>  <Synonyms> (549)
N/A

>  <Target> (549)
Others

>  <Form> (549)
Free Base

>  <CAS> (549)
65-46-3

>  <URL> (549)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (550)
552

>  <Formula> (550)
C9H11FN2O5

>  <MolWeight> (550)
246.1924432

>  <Cat> (550)
S2045

>  <Name> (550)
Doxifluridine

>  <Synonyms> (550)
N/A

>  <Target> (550)
Phosphorylase

>  <Form> (550)
Free Base

>  <CAS> (550)
436349

>  <URL> (550)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
ML133 HCL.cdx
csChFnd80/09292410502D

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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (551)
553

>  <Formula> (551)
C19H20ClNO

>  <MolWeight> (551)
313.8212

>  <Cat> (551)
S2825

>  <Name> (551)
ML133 HCL

>  <Synonyms> (551)
N/A 

>  <Target> (551)
Potassium Channel

>  <Form> (551)
Hydrochloride

>  <CAS> (551)
1222781-70-5

>  <URL> (551)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/09292410502D

 31 35  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> (552)
554

>  <Formula> (552)
C24H27N5O2

>  <MolWeight> (552)
417.50348

>  <Cat> (552)
S1536

>  <Name> (552)
CP 673451

>  <Synonyms> (552)
CP673451 

>  <Target> (552)
Others

>  <Form> (552)
Free Base

>  <CAS> (552)
343787-29-1

>  <URL> (552)
http://www.selleckchem.com/products/CP-673451.html

$$$$
Thalidomide.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (553)
555

>  <Formula> (553)
C13H10N2O4

>  <MolWeight> (553)
258.2295

>  <Cat> (553)
S1193

>  <Name> (553)
Thalidomide

>  <Synonyms> (553)
Thalomid 

>  <Target> (553)
E3 Ligase ,TNF-alpha

>  <Form> (553)
Free Base

>  <CAS> (553)
50-35-1

>  <URL> (553)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/09292410502D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (554)
556

>  <Formula> (554)
C22H35NO8

>  <MolWeight> (554)
441.5152

>  <Cat> (554)
S1206

>  <Name> (554)
Bisoprolol fumarate

>  <Synonyms> (554)
EMD33512

>  <Target> (554)
Adrenergic Receptor

>  <Form> (554)
fumarate

>  <CAS> (554)
104344-23-2

>  <URL> (554)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    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  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  2  0  0  0  0
  4  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
  2 11  1  0  0  0  0
  8 12  1  6  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 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (555)
557

>  <Formula> (555)
C12H17N5O4

>  <MolWeight> (555)
295.29448

>  <Cat> (555)
S1252

>  <Name> (555)
Entecavir hydrate

>  <Synonyms> (555)
Baraclude 

>  <Target> (555)
Reverse Transcriptase

>  <Form> (555)
Hydrate

>  <CAS> (555)
209216-23-9

>  <URL> (555)
http://www.selleckchem.com/products/Entecavir.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/09292410502D

 17 17  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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   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
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   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
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    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
  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> (556)
558

>  <Formula> (556)
C14H22N2O

>  <MolWeight> (556)
234.33728

>  <Cat> (556)
S1357

>  <Name> (556)
Lidocaine (Alphacaine)

>  <Synonyms> (556)
Alphacaine, Xylocaine, lignocaine

>  <Target> (556)
Histamine Receptor

>  <Form> (556)
Free Base

>  <CAS> (556)
137-58-6

>  <URL> (556)
http://www.selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  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
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  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 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 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 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (557)
559

>  <Formula> (557)
C19H24BrNO5S2

>  <MolWeight> (557)
490.43156

>  <Cat> (557)
S2547

>  <Name> (557)
Tiotropium Bromide hydrate

>  <Synonyms> (557)
N/A 

>  <Target> (557)
AChR

>  <Form> (557)
quaternary-N bromide salt&hydr

>  <CAS> (557)
139404-48-1

>  <URL> (557)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/09292410502D

 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
    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 S   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    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
  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  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (558)
560

>  <Formula> (558)
C7H4O3S

>  <MolWeight> (558)
168.16986

>  <Cat> (558)
S2603

>  <Name> (558)
Tioxolone

>  <Synonyms> (558)
N/A 

>  <Target> (558)
Carbonic Anhydrase

>  <Form> (558)
Free Base

>  <CAS> (558)
4991-65-5

>  <URL> (558)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/09292410502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  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
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (559)
561

>  <Formula> (559)
C7H6NaO3

>  <MolWeight> (559)
161.11051

>  <Cat> (559)
S3137

>  <Name> (559)
Sodium salicylate

>  <Synonyms> (559)
N/A 

>  <Target> (559)
NF-¦ÊB

>  <Form> (559)
sodium salt

>  <CAS> (559)
54-21-7

>  <URL> (559)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   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
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  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
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (560)
562

>  <Formula> (560)
C11H12N4O2S

>  <MolWeight> (560)
264.30358

>  <Cat> (560)
S3132

>  <Name> (560)
Sulfamerazine

>  <Synonyms> (560)
N/A 

>  <Target> (560)
Antifection

>  <Form> (560)
Free Base

>  <CAS> (560)
127-79-7

>  <URL> (560)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/09292410502D

 19 20  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    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
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  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
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (561)
563

>  <Formula> (561)
C12H14N4O2S

>  <MolWeight> (561)
278.33016

>  <Cat> (561)
S3133

>  <Name> (561)
Sulfamethazine

>  <Synonyms> (561)
N/A 

>  <Target> (561)
Antifection

>  <Form> (561)
Free Base

>  <CAS> (561)
57-68-1

>  <URL> (561)
http://www.selleckchem.com/products/sulfamethazine.html

$$$$
TPCA-1.cdx
csChFnd80/09292410502D

 19 20  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
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   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
    1.2124    0.7000    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
    2.4249    0.0000    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  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
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (562)
564

>  <Formula> (562)
C12H10FN3O2S

>  <MolWeight> (562)
279.2901032

>  <Cat> (562)
S2824

>  <Name> (562)
TPCA-1

>  <Synonyms> (562)
N/A 

>  <Target> (562)
IKK

>  <Form> (562)
Free Base

>  <CAS> (562)
507475-17-4

>  <URL> (562)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   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
    6.0622    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
    8.4870    4.2000    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
    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
    7.2746    0.7000    0.0000 O   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    2.1000    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
    9.6995    4.9000    0.0000 O   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
  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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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (563)
565

>  <Formula> (563)
C14H18N4O3

>  <MolWeight> (563)
290.31772

>  <Cat> (563)
S3129

>  <Name> (563)
Trimethoprim

>  <Synonyms> (563)
N/A 

>  <Target> (563)
Antifection

>  <Form> (563)
Free Base

>  <CAS> (563)
738-70-5

>  <URL> (563)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Gliquidone.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   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
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    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
    2.6124    3.5000    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
    3.8249    1.4000    0.0000 C   0  0  0  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
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    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    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
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  1  6  2  0  0  0  0
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  1  7  1  0  0  0  0
 11 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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
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 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  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
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (564)
566

>  <Formula> (564)
C27H33N3O6S

>  <MolWeight> (564)
527.63242

>  <Cat> (564)
S3151

>  <Name> (564)
Gliquidone

>  <Synonyms> (564)
Glurenorm 

>  <Target> (564)
Potassium Channel

>  <Form> (564)
Free Base

>  <CAS> (564)
33342-05-1

>  <URL> (564)
http://www.selleckchem.com/products/gliquidone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4000    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
  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
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (565)
567

>  <Formula> (565)
C23H28ClN

>  <MolWeight> (565)
353.92812

>  <Cat> (565)
S3154

>  <Name> (565)
Butenafine HCl

>  <Synonyms> (565)
N/A 

>  <Target> (565)
Antifection

>  <Form> (565)
HCl

>  <CAS> (565)
101827-46-7

>  <URL> (565)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/09292410502D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331   12.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   13.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   14.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   13.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   11.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   15.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   16.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   11.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5444    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7568    5.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9692    7.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7568    8.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1775    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7568    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3857    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6941    9.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3361    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1237    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4324    1.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6449    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    3.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.2552    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
  5  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  2  0  0  0  0
 14 19  1  6  0  0  0
 10 20  1  6  0  0  0
  8 21  1  6  0  0  0
  2 22  1  6  0  0  0
 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 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  1  0  0  0
 31 35  1  1  0  0  0
 32 36  1  6  0  0  0
 34 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
  7 40  1  6  0  0  0
  9 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
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 44 49  1  6  0  0  0
 43 50  1  1  0  0  0
 45 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 41 47  1  0  0  0  0
 47 54  1  6  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 57 61  1  6  0  0  0
 59 62  1  6  0  0  0
 59 63  1  1  0  0  0
 58 64  1  1  0  0  0
 55 65  1  6  0  0  0
 24 66  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 70 73  2  0  0  0  0
 70 74  1  0  0  0  0
 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (566)
568

>  <Formula> (566)
C50H83NO23

>  <MolWeight> (566)
1066.18692

>  <Cat> (566)
S3162

>  <Name> (566)
Tylosin tartrate

>  <Synonyms> (566)
N/A 

>  <Target> (566)
Antifection

>  <Form> (566)
Tartrate

>  <CAS> (566)
74610-55-2

>  <URL> (566)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    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  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 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 12  1  0  0  0  0
 13 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 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (567)
569

>  <Formula> (567)
C22H29NO4S

>  <MolWeight> (567)
403.53496

>  <Cat> (567)
S3163

>  <Name> (567)
Benztropine mesylate

>  <Synonyms> (567)
N/A 

>  <Target> (567)
Histamine Receptor

>  <Form> (567)
Mesylate

>  <CAS> (567)
132-17-2

>  <URL> (567)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/09292410502D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (568)
570

>  <Formula> (568)
C8H14Cl2N2

>  <MolWeight> (568)
209.11616

>  <Cat> (568)
S3176

>  <Name> (568)
Betahistine 2HCl

>  <Synonyms> (568)
N/A 

>  <Target> (568)
Histamine Receptor

>  <Form> (568)
2HCl

>  <CAS> (568)
5579-84-0

>  <URL> (568)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/09292410502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    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  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  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
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (569)
571

>  <Formula> (569)
C17H16N2Na2O6S

>  <MolWeight> (569)
422.36328

>  <Cat> (569)
S3179

>  <Name> (569)
Carbenicillin disodium

>  <Synonyms> (569)
N/A 

>  <Target> (569)
Antifection

>  <Form> (569)
Disodium

>  <CAS> (569)
4800-94-6

>  <URL> (569)
http://www.selleckchem.com/products/carbenicillin-disodium.html

$$$$
Flumequine.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    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  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
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (570)
572

>  <Formula> (570)
C14H12FNO3

>  <MolWeight> (570)
261.2483832

>  <Cat> (570)
S3181

>  <Name> (570)
Flumequine

>  <Synonyms> (570)
N/A 

>  <Target> (570)
Topoisomerase

>  <Form> (570)
Free Base

>  <CAS> (570)
42835-25-6

>  <URL> (570)
http://www.selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/09292410502D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771    5.5943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4710    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7376    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    2.9784    0.0000 Na  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
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  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
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (571)
573

>  <Formula> (571)
C15H16N2Na2O6S2

>  <MolWeight> (571)
430.40688

>  <Cat> (571)
S3193

>  <Name> (571)
Ticarcillin sodium

>  <Synonyms> (571)
N/A 

>  <Target> (571)
Others

>  <Form> (571)
Sodium

>  <CAS> (571)
29457-07-6

>  <URL> (571)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  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
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  8  1  0  0  0  0
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 15 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (572)
574

>  <Formula> (572)
C20H23N5NaO6S

>  <MolWeight> (572)
484.48129

>  <Cat> (572)
S3195

>  <Name> (572)
Azlocillin sodium salt

>  <Synonyms> (572)
N/A 

>  <Target> (572)
Antifection

>  <Form> (572)
Sodium Salt

>  <CAS> (572)
37091-65-9

>  <URL> (572)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Triflusal.cdx
csChFnd80/09292410502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 F   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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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (573)
575

>  <Formula> (573)
C10H7F3O4

>  <MolWeight> (573)
248.1553896

>  <Cat> (573)
S3200

>  <Name> (573)
Triflusal

>  <Synonyms> (573)
N/A 

>  <Target> (573)
COX

>  <Form> (573)
Free Base

>  <CAS> (573)
322-79-2

>  <URL> (573)
http://www.selleckchem.com/products/triflusal.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/09292410502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 12  2  0  0  0  0
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M  END
>  <Mol_ID> (574)
576

>  <Formula> (574)
C22H19ClN6O2S

>  <MolWeight> (574)
466.94326

>  <Cat> (574)
S2755

>  <Name> (574)
Varlitinib

>  <Synonyms> (574)
ARRY334543

>  <Target> (574)
EGFR

>  <Form> (574)
Free Base

>  <CAS> (574)
845272-21-1

>  <URL> (574)
http://www.selleckchem.com/products/arry334543.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (575)
577

>  <Formula> (575)
C32H40ClNO4

>  <MolWeight> (575)
538.1173

>  <Cat> (575)
S3208

>  <Name> (575)
Fexofenadine HCl

>  <Synonyms> (575)
N/A 

>  <Target> (575)
Histamine Receptor

>  <Form> (575)
hydrochloride

>  <CAS> (575)
153439-40-8

>  <URL> (575)
http://www.selleckchem.com/products/fexofenadine-hcl.html

$$$$
Tideglusib.cdx
csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (576)
578

>  <Formula> (576)
C19H14N2O2S

>  <MolWeight> (576)
334.39166

>  <Cat> (576)
S2823

>  <Name> (576)
Tideglusib

>  <Synonyms> (576)
N/A 

>  <Target> (576)
GSK-3

>  <Form> (576)
Free Base

>  <CAS> (576)
865854-05-3 

>  <URL> (576)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    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> (577)
579

>  <Formula> (577)
C6H8O6

>  <MolWeight> (577)
176.12412

>  <Cat> (577)
S3114

>  <Name> (577)
Vitamin C (Ascorbic acid)

>  <Synonyms> (577)
N/A 

>  <Target> (577)
Vitamin

>  <Form> (577)
Free Base

>  <CAS> (577)
50-81-7

>  <URL> (577)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Sulfathiazole.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    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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 14 15  2  0  0  0  0
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  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (578)
580

>  <Formula> (578)
C9H9N3O2S2

>  <MolWeight> (578)
255.31666

>  <Cat> (578)
S3116

>  <Name> (578)
Sulfathiazole

>  <Synonyms> (578)
N/A 

>  <Target> (578)
Antifection

>  <Form> (578)
Free Base

>  <CAS> (578)
72-14-0

>  <URL> (578)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/09292410502D

 52 55  0  0  0  0  0  0  0  0999 V2000
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581

>  <Formula> (579)
C40H57N5O7

>  <MolWeight> (579)
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>  <Name> (579)
Carfilzomib (PR-171)

>  <Synonyms> (579)
N/A 

>  <Target> (579)
Proteasome

>  <Form> (579)
Free Base

>  <CAS> (579)
868540-17-4

>  <URL> (579)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (580)
582

>  <Formula> (580)
C17H14O4S

>  <MolWeight> (580)
314.35566

>  <Cat> (580)
S3043

>  <Name> (580)
Rofecoxib (Vioxx)

>  <Synonyms> (580)
N/A 

>  <Target> (580)
COX

>  <Form> (580)
Free Base

>  <CAS> (580)
N/A 

>  <URL> (580)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Semaxanib.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (581)
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>  <Formula> (581)
C15H14N2O

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>  <Cat> (581)
S2845

>  <Name> (581)
Semaxanib (SU5416)

>  <Synonyms> (581)
N/A 

>  <Target> (581)
VEGFR

>  <Form> (581)
Free Base

>  <CAS> (581)
194413-58-6

>  <URL> (581)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/09292410502D

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584

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C18H22N4O4

>  <MolWeight> (582)
358.39168

>  <Cat> (582)
S2842

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SAR131675

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N/A 

>  <Target> (582)
VEGFR

>  <Form> (582)
Free Base

>  <CAS> (582)
N/A

>  <URL> (582)
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$$$$
StemRegenin 1.cdx
csChFnd80/09292410502D

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585

>  <Formula> (583)
C24H23N5OS

>  <MolWeight> (583)
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>  <Cat> (583)
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>  <Name> (583)
StemRegenin 1

>  <Synonyms> (583)
N/A 

>  <Target> (583)
AhR

>  <Form> (583)
Free Base

>  <CAS> (583)
1227633-49-9

>  <URL> (583)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/09292410502D

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Cyclocytidine HCl

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DNA/RNA Synthesis

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Hydrochloride

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10212-25-6

>  <URL> (584)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

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587

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IMD0354

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N/A

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IKK

>  <Form> (585)
Free Base

>  <CAS> (585)
978-62-1

>  <URL> (585)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/09292410502D

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588

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C14H13N3O2S

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ML130

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N/A

>  <Target> (586)
NOD1

>  <Form> (586)
Free Base

>  <CAS> (586)
799264-47-4

>  <URL> (586)
http://www.selleckchem.com/products/ml130.html

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E7050.cdx
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589

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>  <Name> (587)
Golvatinib (E7050) 

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E7050

>  <Target> (587)
c-Met, VEGFR

>  <Form> (587)
Free Base

>  <CAS> (587)
928037-13-2

>  <URL> (587)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
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   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (588)
590

>  <Formula> (588)
C27H31N5O7S

>  <MolWeight> (588)
569.62934

>  <Cat> (588)
S3051

>  <Name> (588)
Bosentan Hydrate

>  <Synonyms> (588)
N/A

>  <Target> (588)
ETA Receptor

>  <Form> (588)
Hydrate

>  <CAS> (588)
157212-55-0

>  <URL> (588)
http://www.selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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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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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  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
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (589)
591

>  <Formula> (589)
C16H14BrN3O3

>  <MolWeight> (589)
376.20466

>  <Cat> (589)
S2867

>  <Name> (589)
WHI-P154

>  <Synonyms> (589)
N/A

>  <Target> (589)
JAK, EGFR

>  <Form> (589)
Free Base

>  <CAS> (589)
211555-04-3

>  <URL> (589)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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
    1.2124    1.4000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  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 C   0  0  2  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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    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
  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
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
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  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
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  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (590)
592

>  <Formula> (590)
C22H34O7

>  <MolWeight> (590)
410.50116

>  <Cat> (590)
S2449

>  <Name> (590)
Forskolin

>  <Synonyms> (590)
Coleonol

>  <Target> (590)
cAMP

>  <Form> (590)
Free Base

>  <CAS> (590)
66575-29-9

>  <URL> (590)
http://www.selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/09292410502D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (591)
593

>  <Formula> (591)
C22H32Cl4N10

>  <MolWeight> (591)
578.36848

>  <Cat> (591)
S3067

>  <Name> (591)
Chlorhexidine HCl

>  <Synonyms> (591)
N/A

>  <Target> (591)
Antifection

>  <Form> (591)
Dihydrochlorid

>  <CAS> (591)
3697-42-5

>  <URL> (591)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/09292410502D

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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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (592)
594

>  <Formula> (592)
C18H22Cl2N2O2

>  <MolWeight> (592)
369.28548

>  <Cat> (592)
S3063

>  <Name> (592)
Diclofenac Diethylamine

>  <Synonyms> (592)
N/A

>  <Target> (592)
COX

>  <Form> (592)
Diethylamine

>  <CAS> (592)
78213-16-8

>  <URL> (592)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    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
    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
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (593)
595

>  <Formula> (593)
C14H10Cl2KNO2

>  <MolWeight> (593)
334.239

>  <Cat> (593)
S3062

>  <Name> (593)
Diclofenac Potassium

>  <Synonyms> (593)
N/A

>  <Target> (593)
Immunology & Inflammation related

>  <Form> (593)
Potassium

>  <CAS> (593)
15307-81-0

>  <URL> (593)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Inosine.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    6.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1905    5.4249    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
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  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 10  1  0  0  0  0
  5 14  1  1  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 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (594)
596

>  <Formula> (594)
C10H12N4O5

>  <MolWeight> (594)
268.22608

>  <Cat> (594)
S2442

>  <Name> (594)
Inosine

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
Free Base

>  <CAS> (594)
58-63-9

>  <URL> (594)
http://www.selleckchem.com/products/inosine.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/09292410502D

 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
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   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
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  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
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   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
  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
 22 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
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (595)
597

>  <Formula> (595)
C28H37ClO7

>  <MolWeight> (595)
521.04218

>  <Cat> (595)
S3078

>  <Name> (595)
Beclomethasone dipropionate 

>  <Synonyms> (595)
Beclometasone dipropionate

>  <Target> (595)
Glucocorticoid Receptor

>  <Form> (595)
Free Base

>  <CAS> (595)
1327543

>  <URL> (595)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/09292410502D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  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
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (596)
598

>  <Formula> (596)
CNa3O5P

>  <MolWeight> (596)
191.950771

>  <Cat> (596)
S3076

>  <Name> (596)
Foscarnet Sodium

>  <Synonyms> (596)
N/A

>  <Target> (596)
Reverse Transcriptase

>  <Form> (596)
Sodium

>  <CAS> (596)
63585-09-1
63585-09-1

>  <URL> (596)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    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
    4.9000    1.2124    0.0000 O   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
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (597)
599

>  <Formula> (597)
C9H10O3

>  <MolWeight> (597)
166.1739

>  <Cat> (597)
S2425

>  <Name> (597)
Apocynin (Acetovanillone)

>  <Synonyms> (597)
N/A

>  <Target> (597)
NADPH oxidase

>  <Form> (597)
Free Base

>  <CAS> (597)
498-02-2

>  <URL> (597)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (598)
600

>  <Formula> (598)
C23H28O6

>  <MolWeight> (598)
400.46482

>  <Cat> (598)
S3600

>  <Name> (598)
Schisandrin B

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
61281-37-6

>  <URL> (598)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (599)
601

>  <Formula> (599)
C22H19ClO3

>  <MolWeight> (599)
366.83746

>  <Cat> (599)
S3079

>  <Name> (599)
Atovaquone (Atavaquone)

>  <Synonyms> (599)
N/A

>  <Target> (599)
Antifection

>  <Form> (599)
Free Base

>  <CAS> (599)
95233-18-4

>  <URL> (599)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (600)
602

>  <Formula> (600)
C20H15BrN6O

>  <MolWeight> (600)
435.2767

>  <Cat> (600)
S3080

>  <Name> (600)
Etravirine (TMC125)

>  <Synonyms> (600)
N/A

>  <Target> (600)
Reverse Transcriptase

>  <Form> (600)
Free Base

>  <CAS> (600)
269055-15-4

>  <URL> (600)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Camostat mesilate.cdx
csChFnd80/09292410502D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (601)
603

>  <Formula> (601)
C21H26N4O8S

>  <MolWeight> (601)
494.51814

>  <Cat> (601)
S2874

>  <Name> (601)
Camostat Mesilate (FOY-305)

>  <Synonyms> (601)
N/A

>  <Target> (601)
HCV Protease

>  <Form> (601)
Mesilate

>  <CAS> (601)
59721-29-8

>  <URL> (601)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (602)
604

>  <Formula> (602)
C30H30ClN3O4

>  <MolWeight> (602)
532.0299

>  <Cat> (602)
S3052

>  <Name> (602)
Rupatadine Fumarate

>  <Synonyms> (602)
N/A

>  <Target> (602)
Histamine Receptor

>  <Form> (602)
Fumarate

>  <CAS> (602)
182349-12-8

>  <URL> (602)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
Guanosine.cdx
csChFnd80/09292410502D

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605

>  <Formula> (603)
C10H13N5O5

>  <MolWeight> (603)
283.24072

>  <Cat> (603)
S2439

>  <Name> (603)
Guanosine

>  <Synonyms> (603)
N/A

>  <Target> (603)
Others

>  <Form> (603)
Free base

>  <CAS> (603)
118-00-3

>  <URL> (603)
http://www.selleckchem.com/products/guanosine.html

$$$$
A 205804.cdx
csChFnd80/09292410502D

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606

>  <Formula> (604)
C15H12N2OS2

>  <MolWeight> (604)
300.39858

>  <Cat> (604)
S2885

>  <Name> (604)
A 205804

>  <Synonyms> (604)
N/A

>  <Target> (604)
Integrin

>  <Form> (604)
Free Base

>  <CAS> (604)
251992-66-2

>  <URL> (604)
http://www.selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (605)
607

>  <Formula> (605)
C28H29N5OS

>  <MolWeight> (605)
483.62776

>  <Cat> (605)
S2882

>  <Name> (605)
IKK-16

>  <Synonyms> (605)
N/A

>  <Target> (605)
IKK

>  <Form> (605)
Free Base

>  <CAS> (605)
873225-46-8

>  <URL> (605)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/09292410502D

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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (606)
608

>  <Formula> (606)
C28H32N2O7

>  <MolWeight> (606)
508.56288

>  <Cat> (606)
S3083

>  <Name> (606)
Indacaterol Maleate

>  <Synonyms> (606)
N/A

>  <Target> (606)
Adrenergic Receptor

>  <Form> (606)
Maleate

>  <CAS> (606)
753498-25-8

>  <URL> (606)
http://www.selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (607)
609

>  <Formula> (607)
C30H48O3

>  <MolWeight> (607)
456.70032

>  <Cat> (607)
S3603

>  <Name> (607)
Betulinic acid

>  <Target> (607)
N/A

>  <Form> (607)
Free Base

>  <CAS> (607)
472-15-1

>  <URL> (607)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/09292410502D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8156    5.6827    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  1  0  0  0  0
  2  7  1  1  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
  5  7  1  1  0  0  0
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  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
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 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (608)
610

>  <Formula> (608)
C20H24O6

>  <MolWeight> (608)
360.40096

>  <Cat> (608)
S3604

>  <Name> (608)
Triptolide

>  <Synonyms> (608)
N/A

>  <Target> (608)
NF-¦ÊB

>  <Form> (608)
Free Base

>  <CAS> (608)
38748-32-2

>  <URL> (608)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3036    3.6284    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
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  2  5  1  0  0  0  0
  2  6  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
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (609)
611

>  <Formula> (609)
C12H11NO

>  <MolWeight> (609)
185.22184

>  <Cat> (609)
S2907

>  <Name> (609)
Pirfenidone

>  <Synonyms> (609)
N/A

>  <Target> (609)
TGF-beta/Smad

>  <Form> (609)
Free Base

>  <CAS> (609)
53179-13-8

>  <URL> (609)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    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  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  RAD  1   7   2
M  END
>  <Mol_ID> (610)
612

>  <Formula> (610)
C9H18NO2 *

>  <MolWeight> (610)
172.24472

>  <Cat> (610)
S2910

>  <Name> (610)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (610)
N/A

>  <Target> (610)
Immunology & Inflammation related

>  <Form> (610)
Free Base

>  <CAS> (610)
2226-96-2

>  <URL> (610)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
GW 441756.cdx
csChFnd80/09292410502D

 21 24  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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  1  2  2  0  0  0  0
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 10 11  1  4  0  0  0
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  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (611)
613

>  <Formula> (611)
C17H13N3O

>  <MolWeight> (611)
275.30462

>  <Cat> (611)
S2891

>  <Name> (611)
GW 441756

>  <Synonyms> (611)
N/A

>  <Target> (611)
Others

>  <Form> (611)
Free Base

>  <CAS> (611)
504433-23-2

>  <URL> (611)
http://www.selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S6 Kinase

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Free Base

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501437-28-1

>  <URL> (612)
http://www.selleckchem.com/products/bi-d1870.html

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csChFnd80/09292410502D

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615

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EGFR

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Free Base

>  <CAS> (613)
10537-47-0

>  <URL> (613)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM323881 HCl.cdx
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>  <Mol_ID> (614)
616

>  <Formula> (614)
C22H19ClFN3O2

>  <MolWeight> (614)
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>  <Cat> (614)
S2896

>  <Name> (614)
ZM 323881 HCl

>  <Synonyms> (614)
N/A

>  <Target> (614)
VEGFR

>  <Form> (614)
Hydrochloride

>  <CAS> (614)
193000-39-4

>  <URL> (614)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/09292410502D

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>  <Formula> (615)
C16H13ClFN3O2

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ZM 306416

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VEGFR

>  <Form> (615)
Free Base

>  <CAS> (615)
690206-97-4

>  <URL> (615)
http://www.selleckchem.com/products/zm-306416.html

$$$$
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618

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CCG 50014

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N/A

>  <Target> (616)
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883050-24-6

>  <URL> (616)
http://www.selleckchem.com/products/ccg-50014.html

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>  <Mol_ID> (617)
619

>  <Formula> (617)
C17H18N6

>  <MolWeight> (617)
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>  <Cat> (617)
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S-Ruxolitinib

>  <Synonyms> (617)
N/A

>  <Target> (617)
JAK

>  <Form> (617)
Free Base

>  <CAS> (617)
941685-37-6

>  <URL> (617)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
Lumiracoxib.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (618)
620

>  <Formula> (618)
C15H13ClFNO2

>  <MolWeight> (618)
293.7206232

>  <Cat> (618)
S2903

>  <Name> (618)
Lumiracoxib (COX-189)

>  <Synonyms> (618)
N/A

>  <Target> (618)
COX

>  <Form> (618)
Free Base

>  <CAS> (618)
220991-20-8

>  <URL> (618)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (619)
621

>  <Formula> (619)
C14H16ClN3O

>  <MolWeight> (619)
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>  <Cat> (619)
S2905

>  <Name> (619)
JNJ-7777120

>  <Synonyms> (619)
JNJ 7777120

>  <Target> (619)
Histamine Receptor

>  <Form> (619)
Free Base

>  <CAS> (619)
459168-41-3

>  <URL> (619)
http://www.selleckchem.com/products/jnj-7777120.html

$$$$
Dapivirine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (620)
622

>  <Formula> (620)
C20H19N5

>  <MolWeight> (620)
329.39836

>  <Cat> (620)
S2914

>  <Name> (620)
Dapivirine (TMC120)

>  <Synonyms> (620)
N/A

>  <Target> (620)
Reverse Transcriptase

>  <Form> (620)
Free Base

>  <CAS> (620)
244767-67-7

>  <URL> (620)
http://www.selleckchem.com/products/dapivirine.html

$$$$
HC 030031.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (621)
623

>  <Formula> (621)
C18H21N5O3

>  <MolWeight> (621)
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>  <Cat> (621)
S2918

>  <Name> (621)
HC-030031

>  <Synonyms> (621)
N/A

>  <Target> (621)
Calcium Channel

>  <Form> (621)
Free Base

>  <CAS> (621)
349085-38-7

>  <URL> (621)
http://www.selleckchem.com/products/hc-030031.html

$$$$
IOX2.cdx
csChFnd80/09292410502D

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931398-72-0

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http://www.selleckchem.com/products/iox2.html

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WZ 811.cdx
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55778-02-4

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http://www.selleckchem.com/products/wz-811.html

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Salubrinal.cdx
csChFnd80/09292410502D

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N/A

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137975-06-5

>  <URL> (624)
http://www.selleckchem.com/products/salubrinal.html

$$$$
icotinib.cdx
csChFnd80/09292410502D

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610798-31-7

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$$$$
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p38 MAPK

>  <Form> (626)
Free Base

>  <CAS> (626)
303162-79-0

>  <URL> (626)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/09292410502D

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TDZD-8

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N/A

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GSK-3

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Free Base

>  <CAS> (627)
327036-89-5 

>  <URL> (627)
http://www.selleckchem.com/products/tdzd-8.html

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Melatonin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (628)
630

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C13H16N2O2

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S1204

>  <Name> (628)
Melatonin

>  <Synonyms> (628)
Melatonex

>  <Target> (628)
MT Receptor

>  <Form> (628)
Free Base

>  <CAS> (628)
73-31-4

>  <URL> (628)
http://www.selleckchem.com/products/Melatonin.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/09292410502D

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631

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C14H12O3S

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>  <Cat> (629)
S1761

>  <Name> (629)
Suprofen (Profenal)

>  <Synonyms> (629)
Profenal, Topalgic, Suprol

>  <Target> (629)
COX

>  <Form> (629)
Free Base

>  <CAS> (629)
40828-46-4

>  <URL> (629)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/09292410502D

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C27H23N5O4

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Pranlukast

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N/A

>  <Target> (630)
Others

>  <Form> (630)
Free Base

>  <CAS> (630)
103177-37-3

>  <URL> (630)
http://www.selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/09292410502D

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633

>  <Formula> (631)
C15H13N3O3S

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>  <Synonyms> (631)
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>  <Target> (631)
Antifection

>  <Form> (631)
Free Base

>  <CAS> (631)
53716-50-0

>  <URL> (631)
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$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (632)
634

>  <Formula> (632)
C43H75NO16

>  <MolWeight> (632)
862.0527

>  <Cat> (632)
S4060

>  <Name> (632)
Erythromycin Ethylsuccinate

>  <Synonyms> (632)
N/A

>  <Target> (632)
Antifection

>  <Form> (632)
Free Base

>  <CAS> (632)
1264-62-6

>  <URL> (632)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/09292410502D

 25 25  0  0  0  0  0  0  0  0999 V2000
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    3.3668    1.3951    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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  1  6  1  6  0  0  0
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M  END
>  <Mol_ID> (633)
635

>  <Formula> (633)
C20H34O5

>  <MolWeight> (633)
354.48096

>  <Cat> (633)
S1508

>  <Name> (633)
Alprostadil(Caverject)

>  <Synonyms> (633)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (633)
Immunology & Inflammation related

>  <Form> (633)
Free Base

>  <CAS> (633)
745-65-3

>  <URL> (633)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/09292410502D

 26 26  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (634)
636

>  <Formula> (634)
C19H29ClN2O4

>  <MolWeight> (634)
384.89756

>  <Cat> (634)
S1880

>  <Name> (634)
Roxatidine acetate HCl

>  <Synonyms> (634)
N/A

>  <Target> (634)
Histamine Receptor

>  <Form> (634)
Hydrochloride

>  <CAS> (634)
93793-83-0

>  <URL> (634)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
Protionamide.cdx
csChFnd80/09292410502D

 12 12  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
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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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    7.2578    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (635)
637

>  <Formula> (635)
C9H12N2S

>  <MolWeight> (635)
180.26998

>  <Cat> (635)
S1881

>  <Name> (635)
Protionamide (Prothionamide)

>  <Synonyms> (635)
N/A

>  <Target> (635)
Antifection

>  <Form> (635)
Free Base

>  <CAS> (635)
14222-60-7

>  <URL> (635)
http://www.selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0024    0.0000 N   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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 10 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  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (636)
638

>  <Formula> (636)
C9H10N4O2S2

>  <MolWeight> (636)
270.3313

>  <Cat> (636)
S1957

>  <Name> (636)
Sulfamethizole (Proklar)

>  <Synonyms> (636)
Proklar

>  <Target> (636)
Antifection

>  <Form> (636)
Free Base

>  <CAS> (636)
144-82-1

>  <URL> (636)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Sulbactam.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (637)
639

>  <Formula> (637)
C8H11NO5S

>  <MolWeight> (637)
233.24164

>  <Cat> (637)
S1958

>  <Name> (637)
Sulbactam

>  <Synonyms> (637)
N/A

>  <Target> (637)
Antifection

>  <Form> (637)
Free Base

>  <CAS> (637)
68373-14-8

>  <URL> (637)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Pranoprofen.cdx
csChFnd80/09292410502D

 19 21  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
    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 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
    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 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
    8.4828    2.7976    0.0000 C   0  0  3  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
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    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  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
 13 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
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (638)
640

>  <Formula> (638)
C15H13NO3

>  <MolWeight> (638)
255.26862

>  <Cat> (638)
S1960

>  <Name> (638)
Pranoprofen

>  <Synonyms> (638)
N/A

>  <Target> (638)
COX

>  <Form> (638)
Free Base

>  <CAS> (638)
52549-17-4

>  <URL> (638)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rimantadine.cdx
csChFnd80/09292410502D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    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
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (639)
641

>  <Formula> (639)
C12H21N

>  <MolWeight> (639)
179.30184

>  <Cat> (639)
S1964

>  <Name> (639)
Rimantadine (Flumadine)

>  <Synonyms> (639)
N/A

>  <Target> (639)
Antifection

>  <Form> (639)
Free Base

>  <CAS> (639)
13392-28-4

>  <URL> (639)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Diclazuril.cdx
csChFnd80/09292410502D

 26 28  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 Cl  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  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   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
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    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
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    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
  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
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (640)
642

>  <Formula> (640)
C17H9Cl3N4O2

>  <MolWeight> (640)
407.63796

>  <Cat> (640)
S2028

>  <Name> (640)
Diclazuril

>  <Synonyms> (640)
N/A

>  <Target> (640)
Antifection

>  <Form> (640)
Free Base

>  <CAS> (640)
101831-37-2

>  <URL> (640)
http://www.selleckchem.com/products/diclazuril.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/09292410502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    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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  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
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 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
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  7 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (641)
643

>  <Formula> (641)
C24H21Cl2N3O4S

>  <MolWeight> (641)
518.41224

>  <Cat> (641)
S2031

>  <Name> (641)
Fenticonazole nitrate

>  <Synonyms> (641)
N/A

>  <Target> (641)
Antifection

>  <Form> (641)
Nitrate

>  <CAS> (641)
73151-29-8

>  <URL> (641)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Rebamipide.cdx
csChFnd80/09292410502D

 26 28  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
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    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 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
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  7  8  2  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 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 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (642)
644

>  <Formula> (642)
C19H15ClN2O4

>  <MolWeight> (642)
370.7864

>  <Cat> (642)
S2032

>  <Name> (642)
Rebamipide

>  <Synonyms> (642)
N/A

>  <Target> (642)
Others

>  <Form> (642)
Free Base

>  <CAS> (642)
90098-04-7

>  <URL> (642)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/09292410502D

 19 19  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 N   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 N   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
    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
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
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 16 11  1  0  0  0  0
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  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (643)
645

>  <Formula> (643)
C14H21Br2ClN2

>  <MolWeight> (643)
412.59094

>  <Cat> (643)
S2060

>  <Name> (643)
Bromhexine HCl

>  <Synonyms> (643)
N/A

>  <Target> (643)
Others

>  <Form> (643)
HCl

>  <CAS> (643)
611-75-6

>  <URL> (643)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/09292410502D

 10  9  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
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    2.4249    2.1000    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
    0.0000    2.1000    0.0000 O   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  3  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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (644)
646

>  <Formula> (644)
C5H9NO3S

>  <MolWeight> (644)
163.19486

>  <Cat> (644)
S2062

>  <Name> (644)
Tiopronin (Thiola)

>  <Synonyms> (644)
N/A

>  <Target> (644)
ROS

>  <Form> (644)
Free Base

>  <CAS> (644)
19392

>  <URL> (644)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.7076    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  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  2  1  0  0  0  0
  4  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  5  1  0  0  0  0
  1 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  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (645)
647

>  <Formula> (645)
C20H24FN3O4

>  <MolWeight> (645)
389.4206632

>  <Cat> (645)
S2064

>  <Name> (645)
Balofloxacin

>  <Synonyms> (645)
N/A

>  <Target> (645)
Topoisomerase

>  <Form> (645)
Free Base

>  <CAS> (645)
127294-70-6

>  <URL> (645)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    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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  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
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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 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> (646)
648

>  <Formula> (646)
C22H29N3O4S

>  <MolWeight> (646)
431.54836

>  <Cat> (646)
S2065

>  <Name> (646)
Lafutidine

>  <Synonyms> (646)
N/A

>  <Target> (646)
Histamine Receptor

>  <Form> (646)
Free Base

>  <CAS> (646)
118288-08-7

>  <URL> (646)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Mecarbinate.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (647)
649

>  <Formula> (647)
C13H15NO3

>  <MolWeight> (647)
233.2631

>  <Cat> (647)
S2074

>  <Name> (647)
Mecarbinate

>  <Synonyms> (647)
N/A

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <CAS> (647)
15574-49-9

>  <URL> (647)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/09292410502D

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    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    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
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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
  7 12  1  0  0  0  0
 11 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 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (648)
650

>  <Formula> (648)
C18H20ClN3O3S

>  <MolWeight> (648)
393.8877

>  <Cat> (648)
S2075

>  <Name> (648)
Rosiglitazone HCl

>  <Synonyms> (648)
N/A

>  <Target> (648)
PPAR

>  <Form> (648)
HCl

>  <CAS> (648)
302543-62-0

>  <URL> (648)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/09292410502D

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   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (649)
651

>  <Formula> (649)
C66H68CaF2N4O10

>  <MolWeight> (649)
1155.3417264

>  <Cat> (649)
S2077

>  <Name> (649)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (649)
N/A

>  <Target> (649)
HMG-CoA Reductase

>  <Form> (649)
Calcium 

>  <CAS> (649)
134523-03-8

>  <URL> (649)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (650)
652

>  <Formula> (650)
C8H15N7O2S3

>  <MolWeight> (650)
337.4454

>  <Cat> (650)
S2078

>  <Name> (650)
Famotidine (Pepcid)

>  <Synonyms> (650)
N/A

>  <Target> (650)
Histamine Receptor

>  <Form> (650)
Free Base

>  <CAS> (650)
76824-35-6

>  <URL> (650)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    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
  2  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  4  1  0  0  0  0
  3 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  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  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
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (651)
653

>  <Formula> (651)
C20H26ClNO2

>  <MolWeight> (651)
347.87894

>  <Cat> (651)
S2082

>  <Name> (651)
Adiphenine HCl

>  <Synonyms> (651)
N/A

>  <Target> (651)
AChR

>  <Form> (651)
HCl

>  <CAS> (651)
50-42-0

>  <URL> (651)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/09292410502D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    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
  1  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
 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
 16 18  2  0  0  0  0
  4 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
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (652)
654

>  <Formula> (652)
C17H27N3O7S

>  <MolWeight> (652)
417.47718

>  <Cat> (652)
S2101

>  <Name> (652)
Gabexate mesylate

>  <Synonyms> (652)
N/A

>  <Target> (652)
Proteasome

>  <Form> (652)
Mesylate

>  <CAS> (652)
56974-61-9

>  <URL> (652)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/09292410502D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    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
  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (653)
655

>  <Formula> (653)
C21H28F3N3O7

>  <MolWeight> (653)
491.4581296

>  <Cat> (653)
S2108

>  <Name> (653)
Flunixin meglumin

>  <Synonyms> (653)
N/A

>  <Target> (653)
COX

>  <Form> (653)
Meglumin

>  <CAS> (653)
42461-84-7

>  <URL> (653)
http://www.selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    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  2  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  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 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  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (654)
656

>  <Formula> (654)
C31H45ClN2O5S

>  <MolWeight> (654)
593.2174

>  <Cat> (654)
S2114

>  <Name> (654)
Dronedarone HCl (Multaq)

>  <Synonyms> (654)
N/A

>  <Target> (654)
Potassium Channel,Sodium

>  <Form> (654)
HCl

>  <CAS> (654)
141625-93-6

>  <URL> (654)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7441    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7957    6.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5757    7.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  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  5  1  0  0  0  0
 13 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
 17 21  2  0  0  0  0
 14 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 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
M  END
>  <Mol_ID> (655)
657

>  <Formula> (655)
C22H26BrClN2O3S

>  <MolWeight> (655)
513.87544

>  <Cat> (655)
S2120

>  <Name> (655)
Arbidol HCl

>  <Synonyms> (655)
N/A

>  <Target> (655)
Antifection

>  <Form> (655)
Hydrochloride

>  <CAS> (655)
131707-23-8

>  <URL> (655)
http://www.selleckchem.com/products/Arbidol-hcl.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/09292410502D

 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  0  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  0  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  1  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  2  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  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  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
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    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
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (656)
658

>  <Formula> (656)
C24H30F2O6

>  <MolWeight> (656)
452.4882064

>  <Cat> (656)
S2470

>  <Name> (656)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (656)
Flucort-N

>  <Target> (656)
Glucocorticoid Receptor

>  <Form> (656)
Free Base

>  <CAS> (656)
67-73-2

>  <URL> (656)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Roxithromycin.cdx
csChFnd80/09292410502D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702   12.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   14.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   12.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634   10.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    9.7262    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
  1  4  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 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  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  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
 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 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
 40 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (657)
659

>  <Formula> (657)
C41H76N2O15

>  <MolWeight> (657)
837.04654

>  <Cat> (657)
S2506

>  <Name> (657)
Roxithromycin (Roxl-150)

>  <Synonyms> (657)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (657)
Antifection

>  <Form> (657)
Free Base

>  <CAS> (657)
80214-83-1

>  <URL> (657)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Tenoxicam.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.7451    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  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
  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  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 10  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (658)
660

>  <Formula> (658)
C13H11N3O4S2

>  <MolWeight> (658)
337.37414

>  <Cat> (658)
S2512

>  <Name> (658)
Tenoxicam(Mobiflex)

>  <Synonyms> (658)
Mobiflex

>  <Target> (658)
COX

>  <Form> (658)
Free Base

>  <CAS> (658)
59804-37-4

>  <URL> (658)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Sulbactam sodium.cdx
csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1728   10.6403    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
  7 14  1  6  0  0  0
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 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (659)
661

>  <Formula> (659)
C8H10NNaO5S

>  <MolWeight> (659)
255.22347

>  <Cat> (659)
S2551

>  <Name> (659)
Sulbactam sodium (Unasyn)

>  <Synonyms> (659)
N/A

>  <Target> (659)
Antifection

>  <Form> (659)
Sodium  salt

>  <CAS> (659)
69388-84-7

>  <URL> (659)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    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
    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
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    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
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    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (660)
662

>  <Formula> (660)
C16H25ClN2

>  <MolWeight> (660)
280.8361

>  <Cat> (660)
S2576

>  <Name> (660)
Xylometazoline HCl

>  <Synonyms> (660)
N/A

>  <Target> (660)
Adrenergic Receptor

>  <Form> (660)
HCl

>  <CAS> (660)
1218-35-5

>  <URL> (660)
http://www.selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/09292410502D

 18 19  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
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  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
    3.9509    6.5186    0.0000 F   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
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    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  6  0  0  0
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 13 16  1  1  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (661)
663

>  <Formula> (661)
C10H13FN2O5

>  <MolWeight> (661)
260.2190232

>  <Cat> (661)
S3001

>  <Name> (661)
Clevudine (Levovir)

>  <Synonyms> (661)
N/A

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <CAS> (661)
163252-36-6

>  <URL> (661)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    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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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (662)
664

>  <Formula> (662)
C17H14O3S

>  <MolWeight> (662)
298.35626

>  <Cat> (662)
S3008

>  <Name> (662)
Zaltoprofen

>  <Synonyms> (662)
N/A

>  <Target> (662)
COX

>  <Form> (662)
Free Base

>  <CAS> (662)
74711-43-6

>  <URL> (662)
http://www.selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (663)
665

>  <Formula> (663)
C21H23N7O2S

>  <MolWeight> (663)
437.51802

>  <Cat> (663)
S3012

>  <Name> (663)
Pazopanib

>  <Synonyms> (663)
N/A

>  <Target> (663)
VEGFR

>  <Form> (663)
Free Base

>  <CAS> (663)
444731-52-6

>  <URL> (663)
http://www.selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3910    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  8  1  0  0  0  0
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  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (664)
666

>  <Formula> (664)
C16H19N3O5S

>  <MolWeight> (664)
365.40416

>  <Cat> (664)
S3015

>  <Name> (664)
Amoxicillin (Amoxycillin)

>  <Synonyms> (664)
N/A

>  <Target> (664)
Antifection

>  <Form> (664)
Free Base

>  <CAS> (664)
26787-78-0

>  <URL> (664)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/09292410502D

 13 13  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    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    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  2  0  0  0  0
  7  9  1  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (665)
667

>  <Formula> (665)
C9H8O4

>  <MolWeight> (665)
180.15742

>  <Cat> (665)
S3017

>  <Name> (665)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (665)
N/A

>  <Target> (665)
COX

>  <Form> (665)
Free Base

>  <CAS> (665)
50-78-2

>  <URL> (665)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   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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  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
  7  8  2  0  0  0  0
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  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (666)
668

>  <Formula> (666)
C13H9F3N2O2

>  <MolWeight> (666)
282.2179696

>  <Cat> (666)
S3018

>  <Name> (666)
Niflumic acid

>  <Synonyms> (666)
N/A

>  <Target> (666)
GABA Receptor

>  <Form> (666)
Free Base

>  <CAS> (666)
4394-00-7

>  <URL> (666)
http://www.selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    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
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   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
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    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    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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 27 28  2  0  0  0  0
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 30 25  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (667)
669

>  <Formula> (667)
C25H35N3O6S

>  <MolWeight> (667)
505.6269

>  <Cat> (667)
S1639

>  <Name> (667)
Amprenavir (Agenerase)

>  <Synonyms> (667)
Agenerase

>  <Target> (667)
HIV Protease

>  <Form> (667)
Free Base

>  <CAS> (667)
161814-49-9

>  <URL> (667)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/09292410502D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (668)
670

>  <Formula> (668)
C29H43N3O8S

>  <MolWeight> (668)
593.73202

>  <Cat> (668)
S1620

>  <Name> (668)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (668)
Prezista, TMC114

>  <Target> (668)
HIV Protease

>  <Form> (668)
Ethanolate

>  <CAS> (668)
635728-49-3

>  <URL> (668)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/09292410502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
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M  END
>  <Mol_ID> (669)
671

>  <Formula> (669)
C16H27ClN2O3

>  <MolWeight> (669)
330.85018

>  <Cat> (669)
S1828

>  <Name> (669)
Proparacaine HCl

>  <Synonyms> (669)
N/A

>  <Target> (669)
Sodium Channel

>  <Form> (669)
Hydrochloride

>  <CAS> (669)
1452000

>  <URL> (669)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  4  7  2  0  0  0  0
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 11  4  1  0  0  0  0
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M  END
>  <Mol_ID> (670)
672

>  <Formula> (670)
C18H14N4O5S

>  <MolWeight> (670)
398.39256

>  <Cat> (670)
S1576

>  <Name> (670)
Sulfasalazine (Azulfidine)

>  <Synonyms> (670)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (670)
COX,NF-¦ÊB

>  <Form> (670)
Free Base

>  <CAS> (670)
599-79-1

>  <URL> (670)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (671)
673

>  <Formula> (671)
C10H9NO2S

>  <MolWeight> (671)
207.24896

>  <Cat> (671)
S2913

>  <Name> (671)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (671)
N/A

>  <Target> (671)
I¦ÊB/IKK

>  <Form> (671)
Free Base

>  <CAS> (671)
19542-67-7

>  <URL> (671)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/09292410502D

 21 22  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
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M  END
>  <Mol_ID> (672)
674

>  <Formula> (672)
C16H19BrN2OS

>  <MolWeight> (672)
367.30386

>  <Cat> (672)
S2929

>  <Name> (672)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (672)
N/A

>  <Target> (672)
p53

>  <Form> (672)
HBr

>  <CAS> (672)
63208-82-2

>  <URL> (672)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   12.1075    5.5927    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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  3  4  1  0  0  0  0
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  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (673)
675

>  <Formula> (673)
C19H22F2N4O3

>  <MolWeight> (673)
392.3997864

>  <Cat> (673)
S1884

>  <Name> (673)
Sparfloxacin

>  <Synonyms> (673)
N/A

>  <Target> (673)
Antifection

>  <Form> (673)
Free Base

>  <CAS> (673)
110871-86-8

>  <URL> (673)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/09292410502D

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    9.6826    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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 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
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 12  5  1  0  0  0  0
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M  END
>  <Mol_ID> (674)
676

>  <Formula> (674)
C19H17NOS

>  <MolWeight> (674)
307.40938

>  <Cat> (674)
S2058

>  <Name> (674)
Tolnaftate

>  <Synonyms> (674)
N/A

>  <Target> (674)
Antifection

>  <Form> (674)
Free Base

>  <CAS> (674)
2398-96-1

>  <URL> (674)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (675)
677

>  <Formula> (675)
C13H13ClN2O2

>  <MolWeight> (675)
264.70752

>  <Cat> (675)
S2067

>  <Name> (675)
Ozagrel HCl 

>  <Synonyms> (675)
N/A

>  <Target> (675)
P450 (e.g. CYP17)

>  <Form> (675)
HCl 

>  <CAS> (675)
78712-43-3

>  <URL> (675)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/09292410502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  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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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (676)
678

>  <Formula> (676)
C26H23N5O

>  <MolWeight> (676)
421.49372

>  <Cat> (676)
S1091

>  <Name> (676)
OSI-906 (Linsitinib)

>  <Synonyms> (676)
N/A

>  <Target> (676)
IGF-1R

>  <Form> (676)
Free Base

>  <CAS> (676)
867160-71-2

>  <URL> (676)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
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 14  7  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (677)
679

>  <Formula> (677)
C9H14N4O5

>  <MolWeight> (677)
258.23126

>  <Cat> (677)
S1802

>  <Name> (677)
AICAR (Acadesine)

>  <Synonyms> (677)
AICAR, AICA-riboside

>  <Target> (677)
AMPK

>  <Form> (677)
Free Base

>  <CAS> (677)
2627-69-2

>  <URL> (677)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/09292410502D

 54 58  0  0  0  0  0  0  0  0999 V2000
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   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (678)
680

>  <Formula> (678)
C40H53N7O5S2

>  <MolWeight> (678)
776.02272

>  <Cat> (678)
S2900

>  <Name> (678)
Cobicistat (GS-9350)

>  <Synonyms> (678)
N/A

>  <Target> (678)
P450 (e.g. CYP17)

>  <Form> (678)
Free Base

>  <CAS> (678)
1004316-88-4

>  <URL> (678)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (679)
681

>  <Formula> (679)
C32H30FN3O10

>  <MolWeight> (679)
635.5931032

>  <Cat> (679)
S4001

>  <Name> (679)
Cabozantinib malate

>  <Synonyms> (679)
N/A

>  <Target> (679)
VEGFR

>  <Form> (679)
Malate

>  <CAS> (679)
1140909-48-3

>  <URL> (679)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (680)
682

>  <Formula> (680)
C19H21F3N6

>  <MolWeight> (680)
390.4054496

>  <Cat> (680)
S2163

>  <Name> (680)
PF-4708671

>  <Synonyms> (680)
PF-04708671

>  <Target> (680)
S6 Kinase

>  <Form> (680)
Free Base

>  <CAS> (680)
1255517-76-0

>  <URL> (680)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
SL327.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (681)
683

>  <Formula> (681)
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>  <Cat> (681)
S1066

>  <Name> (681)
SL327

>  <Synonyms> (681)
N/A

>  <Target> (681)
MEK

>  <Form> (681)
Free Base

>  <CAS> (681)
305350-87-2

>  <URL> (681)
http://www.selleckchem.com/products/SL327.html

$$$$
Ampiroxicam.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (682)
684

>  <Formula> (682)
C20H21N3O7S

>  <MolWeight> (682)
447.46164

>  <Cat> (682)
S4011

>  <Name> (682)
Ampiroxicam

>  <Synonyms> (682)
N/A

>  <Target> (682)
COX

>  <Form> (682)
Free Base

>  <CAS> (682)
99464-64-9

>  <URL> (682)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Allylthiourea.cdx
csChFnd80/09292410502D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
685

>  <Formula> (683)
C4H8N2S

>  <MolWeight> (683)
116.18472

>  <Cat> (683)
S4017

>  <Name> (683)
Allylthiourea

>  <Synonyms> (683)
N/A

>  <Target> (683)
Others

>  <Form> (683)
Free Base

>  <CAS> (683)
109-57-9

>  <URL> (683)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (684)
686

>  <Formula> (684)
C13H19NO4S

>  <MolWeight> (684)
285.35926

>  <Cat> (684)
S4022

>  <Name> (684)
Probenecid (Benemid) 

>  <Synonyms> (684)
Probalan

>  <Target> (684)
TRPV

>  <Form> (684)
Free Base

>  <CAS> (684)
57-66-9

>  <URL> (684)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/09292410502D

 18 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (685)
687

>  <Formula> (685)
C13H21ClN2O2

>  <MolWeight> (685)
272.77104

>  <Cat> (685)
S4023

>  <Name> (685)
Procaine (Novocaine) HCl

>  <Synonyms> (685)
N/A

>  <Target> (685)
Sodium Channel

>  <Form> (685)
HCl

>  <CAS> (685)
18756

>  <URL> (685)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside B.cdx
csChFnd80/09292410502D

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128-57-4

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http://www.selleckchem.com/products/sennoside-b.html

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1410880-22-6

>  <URL> (687)
http://www.selleckchem.com/products/jnk-in-8.html

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methazolamide.cdx
csChFnd80/09292410502D

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Methazolamide

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N/A

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Carbonic Anhydrase

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Free Base

>  <CAS> (688)
554-57-4

>  <URL> (688)
http://www.selleckchem.com/products/methazolamide.html

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QNZ (EVP4593)

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545380-34-5

>  <URL> (689)
http://www.selleckchem.com/products/qnz-evp4593.html

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csChFnd80/09292410502D

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I¦ÊB/IKK

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Free Base

>  <CAS> (690)
354812-17-2

>  <URL> (690)
http://www.selleckchem.com/products/sc-514.html

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    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  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
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (691)
693

>  <Formula> (691)
C22H20N2O5

>  <MolWeight> (691)
392.4046

>  <Cat> (691)
S4908

>  <Name> (691)
SN-38

>  <Synonyms> (691)
N/A

>  <Target> (691)
Topoisomerase

>  <Form> (691)
Free Base

>  <CAS> (691)
86639-52-3

>  <URL> (691)
http://www.selleckchem.com/products/sn-38.html

$$$$
Nabumetone.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.4249    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
    8.4000    2.4249    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
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    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
  8 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  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (692)
694

>  <Formula> (692)
C15H16O2

>  <MolWeight> (692)
228.28634

>  <Cat> (692)
S4051

>  <Name> (692)
Nabumetone

>  <Synonyms> (692)
Arthaxan, Relafen

>  <Target> (692)
COX

>  <Form> (692)
Free Base

>  <CAS> (692)
42924-53-8

>  <URL> (692)
http://www.selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  3  8  1  1  0  0  0
  1  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  2  1  0  0  0  0
  8 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  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (693)
695

>  <Formula> (693)
C17H18Cl3N

>  <MolWeight> (693)
342.69052

>  <Cat> (693)
S4053

>  <Name> (693)
Sertraline HCl

>  <Synonyms> (693)
N/A

>  <Target> (693)
5-HT Receptor

>  <Form> (693)
HCl

>  <CAS> (693)
79559-97-0

>  <URL> (693)
http://www.selleckchem.com/products/sertraline-hcl.html

$$$$
retapamulin.cdx
csChFnd80/09292410502D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    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
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  8 12  1  1  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
 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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
 20 34  1  6  0  0  0
 22 35  1  6  0  0  0
 24 36  1  6  0  0  0
 24 37  1  1  0  0  0
 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (694)
696

>  <Formula> (694)
C30H47NO4S

>  <MolWeight> (694)
517.76348

>  <Cat> (694)
S4056

>  <Name> (694)
Retapamulin

>  <Synonyms> (694)
N/A

>  <Target> (694)
Antifection

>  <Form> (694)
Free Base

>  <CAS> (694)
224452-66-8

>  <URL> (694)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 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
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (695)
697

>  <Formula> (695)
C6H8N4O4

>  <MolWeight> (695)
200.15212

>  <Cat> (695)
S4062

>  <Name> (695)
Ronidazole

>  <Synonyms> (695)
N/A

>  <Target> (695)
Antifection

>  <Form> (695)
Free Base

>  <CAS> (695)
7681-76-7

>  <URL> (695)
http://www.selleckchem.com/products/ronidazole.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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
    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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    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    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> (696)
698

>  <Formula> (696)
C21H23N2NaO6S

>  <MolWeight> (696)
454.47189

>  <Cat> (696)
S4042

>  <Name> (696)
Nafcillin Sodium

>  <Synonyms> (696)
N/A

>  <Target> (696)
Antifection

>  <Form> (696)
sodium Salt

>  <CAS> (696)
7177-50-6

>  <URL> (696)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
olsalazine sodium.cdx
csChFnd80/09292410502D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (697)
699

>  <Formula> (697)
C14H8N2Na2O6

>  <MolWeight> (697)
346.20266

>  <Cat> (697)
S4041

>  <Name> (697)
Olsalazine Sodium

>  <Synonyms> (697)
N/A

>  <Target> (697)
Antifection

>  <Form> (697)
Disodium Salt

>  <CAS> (697)
6054-98-4

>  <URL> (697)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  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  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (698)
700

>  <Formula> (698)
C13H17ClN2

>  <MolWeight> (698)
236.74048

>  <Cat> (698)
S4043

>  <Name> (698)
Tetrahydrozoline HCl

>  <Synonyms> (698)
N/A

>  <Target> (698)
Adrenergic Receptor

>  <Form> (698)
hydrochloride

>  <CAS> (698)
522-48-5

>  <URL> (698)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Toltrazuril.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    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
   12.1244    2.1000    0.0000 C   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
    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
    8.4870    0.0000    0.0000 O   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    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
    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
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   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
    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 N   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    2.8000    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
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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    0.7000    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
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  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
  5 15  1  0  0  0  0
 12 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 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  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
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (699)
701

>  <Formula> (699)
C18H14F3N3O4S

>  <MolWeight> (699)
425.3816696

>  <Cat> (699)
S4044

>  <Name> (699)
Toltrazuril

>  <Synonyms> (699)
N/A

>  <Target> (699)
Antifection

>  <Form> (699)
Free Base

>  <CAS> (699)
69004-03-1

>  <URL> (699)
http://www.selleckchem.com/products/toltrazuril.html

$$$$
Doxapram HCl.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (700)
702

>  <Formula> (700)
C24H33ClN2O3

>  <MolWeight> (700)
432.98342

>  <Cat> (700)
S4037

>  <Name> (700)
Doxapram HCl

>  <Synonyms> (700)
N/A

>  <Target> (700)
Potassium Channel

>  <Form> (700)
HCl

>  <CAS> (700)
7081-53-0

>  <URL> (700)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    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
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 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  9  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
 15 17  2  0  0  0  0
 18 16  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 18  1  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
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (701)
703

>  <Formula> (701)
C19H18Cl2N3NaO6S

>  <MolWeight> (701)
510.32349

>  <Cat> (701)
S4111

>  <Name> (701)
Dicloxacillin Sodium

>  <Synonyms> (701)
Diclocil

>  <Target> (701)
Antifection

>  <Form> (701)
Sodium Salt

>  <CAS> (701)
13412-64-1

>  <URL> (701)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    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
  2  4  2  0  0  0  0
  3  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (702)
704

>  <Formula> (702)
C7H6NNaO3

>  <MolWeight> (702)
175.11721

>  <Cat> (702)
S4073

>  <Name> (702)
Sodium 4-Aminosalicylate

>  <Synonyms> (702)
N/A

>  <Target> (702)
NF-¦ÊB

>  <Form> (702)
Sodium Salt

>  <CAS> (702)
133-10-8

>  <URL> (702)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    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
  5  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 11  2  0  0  0  0
 11  7  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
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (703)
705

>  <Formula> (703)
C16H14N2O3S

>  <MolWeight> (703)
314.35896

>  <Cat> (703)
S4049

>  <Name> (703)
Valdecoxib

>  <Synonyms> (703)
SC-65872, YM-974

>  <Target> (703)
COX

>  <Form> (703)
Free Base

>  <CAS> (703)
181695-72-7

>  <URL> (703)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Carbimazole.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (704)
706

>  <Formula> (704)
C7H10N2O2S

>  <MolWeight> (704)
186.2315

>  <Cat> (704)
S4048

>  <Name> (704)
Carbimazole

>  <Synonyms> (704)
N/A

>  <Target> (704)
Others

>  <Form> (704)
Free Base

>  <CAS> (704)
22232-54-8

>  <URL> (704)
http://www.selleckchem.com/products/carbimazole.html

$$$$
Estradiol cypionate.cdx
csChFnd80/09292410502D

 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> (705)
707

>  <Formula> (705)
C26H36O3

>  <MolWeight> (705)
396.56224

>  <Cat> (705)
S4046

>  <Name> (705)
Estradiol Cypionate

>  <Synonyms> (705)
N/A

>  <Target> (705)
Estrogen/progestogen Receptor

>  <Form> (705)
Free Base

>  <CAS> (705)
313-06-4

>  <URL> (705)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/09292410502D

 24 26  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
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    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
  9  5  1  0  0  0  0
  8 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  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (706)
708

>  <Formula> (706)
C17H17ClO6

>  <MolWeight> (706)
352.76628

>  <Cat> (706)
S4071

>  <Name> (706)
Griseofulvin

>  <Synonyms> (706)
N/A

>  <Target> (706)
Microtubule Associated

>  <Form> (706)
Free Base

>  <CAS> (706)
126-07-8

>  <URL> (706)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/09292410502D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    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
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (707)
709

>  <Formula> (707)
CH6ClN3

>  <MolWeight> (707)
95.53144

>  <Cat> (707)
S4070

>  <Name> (707)
Guanidine (Aminoformamidine) HCl

>  <Synonyms> (707)
N/A

>  <Target> (707)
Others

>  <Form> (707)
Hydrochloride

>  <CAS> (707)
18264

>  <URL> (707)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/09292410502D

 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> (708)
710

>  <Formula> (708)
C15H15NO2

>  <MolWeight> (708)
241.2851

>  <Cat> (708)
S4078

>  <Name> (708)
Mefenamic Acid

>  <Synonyms> (708)
N/A

>  <Target> (708)
COX

>  <Form> (708)
Free Base

>  <CAS> (708)
61-68-7

>  <URL> (708)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/09292410502D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    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
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  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
 10 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  2  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
 18 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 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (709)
711

>  <Formula> (709)
C14H25ClN6O5

>  <MolWeight> (709)
392.8385

>  <Cat> (709)
S4050

>  <Name> (709)
Valganciclovir Hydrochloride

>  <Synonyms> (709)
N/A

>  <Target> (709)
Antifection

>  <Form> (709)
Hydrochloride

>  <CAS> (709)
175865-59-5

>  <URL> (709)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    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
  8  9  1  0  0  0  0
  9  1  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
 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
 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
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (710)
712

>  <Formula> (710)
C22H23FN2O5

>  <MolWeight> (710)
414.4268232

>  <Cat> (710)
S4064

>  <Name> (710)
Escitalopram Oxalate

>  <Synonyms> (710)
S-(+)-Citalopram Oxalate

>  <Target> (710)
5-HT Receptor

>  <Form> (710)
Oxalate

>  <CAS> (710)
219861-08-2

>  <URL> (710)
http://www.selleckchem.com/products/escitalopram-oxalate.html

$$$$
tinidazole.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    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  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 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
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (711)
713

>  <Formula> (711)
C8H13N3O4S

>  <MolWeight> (711)
247.27152

>  <Cat> (711)
S4068

>  <Name> (711)
Tinidazole

>  <Synonyms> (711)
N/A

>  <Target> (711)
Antifection

>  <Form> (711)
Free Base

>  <CAS> (711)
19387-91-8

>  <URL> (711)
http://www.selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/09292410502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (712)
714

>  <Formula> (712)
C8H9N2NaO3S

>  <MolWeight> (712)
236.22343

>  <Cat> (712)
S4081

>  <Name> (712)
Sulfacetamide Sodium

>  <Synonyms> (712)
N/A

>  <Target> (712)
Autophagy

>  <Form> (712)
Sodium Salt

>  <CAS> (712)
127-56-0

>  <URL> (712)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/09292410502D

 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> (713)
715

>  <Formula> (713)
C12H11N7

>  <MolWeight> (713)
253.26264

>  <Cat> (713)
S4080

>  <Name> (713)
Triamterene

>  <Synonyms> (713)
N/A

>  <Target> (713)
Sodium Channel

>  <Form> (713)
Free Base

>  <CAS> (713)
396-01-0

>  <URL> (713)
http://www.selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/09292410502D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 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> (714)
716

>  <Formula> (714)
C10H26Cl2N2O2

>  <MolWeight> (714)
277.23164

>  <Cat> (714)
S4004

>  <Name> (714)
Ethambutol HCl

>  <Synonyms> (714)
N/A

>  <Target> (714)
Antifection

>  <Form> (714)
Dihydrochloride

>  <CAS> (714)
1070-11-7

>  <URL> (714)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/09292410502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    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  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
 18 21  1  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
M  END
>  <Mol_ID> (715)
717

>  <Formula> (715)
C21H29Cl3N2O2

>  <MolWeight> (715)
447.82616

>  <Cat> (715)
S4026

>  <Name> (715)
Hydroxyzine 2HCl

>  <Synonyms> (715)
N/A

>  <Target> (715)
Histamine Receptor

>  <Form> (715)
dihydrochloride

>  <CAS> (715)
2192-20-3

>  <URL> (715)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (716)
718

>  <Formula> (716)
C26H30BrNO4S2

>  <MolWeight> (716)
564.5547

>  <Cat> (716)
S4031

>  <Name> (716)
Aclidinium Bromide

>  <Synonyms> (716)
N/A

>  <Target> (716)
AChR

>  <Form> (716)
quaternary-N bromide salt

>  <CAS> (716)
320345-99-1

>  <URL> (716)
http://www.selleckchem.com/products/aclidinium-bromide.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/09292410502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    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  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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (717)
719

>  <Formula> (717)
C5H11Cl2N3

>  <MolWeight> (717)
184.06694

>  <Cat> (717)
S4118

>  <Name> (717)
Histamine 2HCl

>  <Synonyms> (717)
N/A

>  <Target> (717)
Histamine Receptor

>  <Form> (717)
Dihydrochloride

>  <CAS> (717)
56-92-8

>  <URL> (717)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/09292410502D

 17 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
    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 N   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 N   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
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    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  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  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (718)
720

>  <Formula> (718)
C13H20N2O2

>  <MolWeight> (718)
236.3101

>  <Cat> (718)
S4131

>  <Name> (718)
Levodropropizine

>  <Synonyms> (718)
N/A

>  <Target> (718)
Histamine Receptor

>  <Form> (718)
Free Base

>  <CAS> (718)
99291-25-5

>  <URL> (718)
https://www.selleckchem.com/products/levodropropizine.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/09292410502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.7297    0.0000 Cl  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 10  2  0  0  0  0
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  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (719)
721

>  <Formula> (719)
C18H16Cl3N3O3S

>  <MolWeight> (719)
460.76194

>  <Cat> (719)
S4120

>  <Name> (719)
Sulconazole Nitrate

>  <Synonyms> (719)
N/A

>  <Target> (719)
Antifection

>  <Form> (719)
Nitrate

>  <CAS> (719)
82382-23-8

>  <URL> (719)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (720)
722

>  <Formula> (720)
C46H80N2O13

>  <MolWeight> (720)
869.133

>  <Cat> (720)
S4122

>  <Name> (720)
Tilmicosin

>  <Synonyms> (720)
N/A

>  <Target> (720)
Antifection

>  <Form> (720)
Free Base

>  <CAS> (720)
108050-54-0

>  <URL> (720)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Troxipide.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (721)
723

>  <Formula> (721)
C15H22N2O4

>  <MolWeight> (721)
294.34618

>  <Cat> (721)
S4128

>  <Name> (721)
Troxipide

>  <Synonyms> (721)
N/A

>  <Target> (721)
Others

>  <Form> (721)
Free Base

>  <CAS> (721)
30751-05-4

>  <URL> (721)
https://www.selleckchem.com/products/troxipide.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/09292410502D

 28 27  0  0  0  0  0  0  0  0999 V2000
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 11  9  1  1  0  0  0
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M  END
>  <Mol_ID> (722)
724

>  <Formula> (722)
C16H25N3O7S

>  <MolWeight> (722)
403.4506

>  <Cat> (722)
S4148

>  <Name> (722)
Ampicillin Trihydrate

>  <Synonyms> (722)
N/A

>  <Target> (722)
Antifection

>  <Form> (722)
Free Base

>  <CAS> (722)
7177-48-2 

>  <URL> (722)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/09292410502D

 54 54  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 24 26  1  0  0  0  0
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 15 29  1  0  0  0  0
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 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
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 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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 45 46  1  0  0  0  0
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 47 42  1  0  0  0  0
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 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> (723)
725

>  <Formula> (723)
C38H76N2O14

>  <MolWeight> (723)
785.01504

>  <Cat> (723)
S4147

>  <Name> (723)
Azithromycin Dihydrate

>  <Synonyms> (723)
N/A

>  <Target> (723)
Antifection

>  <Form> (723)
Free Base

>  <CAS> (723)
117772-70-0

>  <URL> (723)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/09292410502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    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
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    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
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    4.8413    0.7000    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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 11 12  1  0  0  0  0
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 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (724)
726

>  <Formula> (724)
C18H24Cl2N2

>  <MolWeight> (724)
339.30256

>  <Cat> (724)
S4139

>  <Name> (724)
Cyclizine 2HCl

>  <Synonyms> (724)
N/A

>  <Target> (724)
Histamine Receptor

>  <Form> (724)
Hydrochloride

>  <CAS> (724)
5897-18-7

>  <URL> (724)
http://www.selleckchem.com/products/cyclizine-2hcl.html

$$$$
Dinitolmide.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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 10 12  2  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (725)
727

>  <Formula> (725)
C8H7N3O5

>  <MolWeight> (725)
225.15828

>  <Cat> (725)
S4141

>  <Name> (725)
Dinitolmide (Zoalene)

>  <Synonyms> (725)
N/A

>  <Target> (725)
Antifection

>  <Form> (725)
Free Base

>  <CAS> (725)
148-01-6

>  <URL> (725)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/09292410502D

 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
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    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
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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
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  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
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 10 14  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (726)
728

>  <Formula> (726)
C15H14NNaO4

>  <MolWeight> (726)
295.26573

>  <Cat> (726)
S4149

>  <Name> (726)
Amfenac Sodium (monohydrate)

>  <Synonyms> (726)
N/A

>  <Target> (726)
COX

>  <Form> (726)
Free Base

>  <CAS> (726)
61618-27-7

>  <URL> (726)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/09292410502D

 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
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    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  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> (727)
729

>  <Formula> (727)
C19H24ClN3O

>  <MolWeight> (727)
345.86636

>  <Cat> (727)
S4165

>  <Name> (727)
Benzydamine Hydrochloride

>  <Synonyms> (727)
N/A

>  <Target> (727)
Immunology & Inflammation related

>  <Form> (727)
Hydrochloride

>  <CAS> (727)
132-69-4

>  <URL> (727)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    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
  8 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  2  0  0  0  0
M  END
>  <Mol_ID> (728)
730

>  <Formula> (728)
C10H11NO3

>  <MolWeight> (728)
193.19924

>  <Cat> (728)
S4191

>  <Name> (728)
Betamipron

>  <Synonyms> (728)
N/A

>  <Target> (728)
Antifection

>  <Form> (728)
Free Base

>  <CAS> (728)
3440-28-6

>  <URL> (728)
http://www.selleckchem.com/products/betamipron.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   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
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    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
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    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
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    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
  3  5  1  0  0  0  0
  2  6  2  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 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 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
 12 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
M  END
>  <Mol_ID> (729)
731

>  <Formula> (729)
C15H12ClNO2

>  <MolWeight> (729)
273.71428

>  <Cat> (729)
S4136

>  <Name> (729)
Carprofen

>  <Synonyms> (729)
N/A

>  <Target> (729)
COX

>  <Form> (729)
Free Base

>  <CAS> (729)
53716-49-7

>  <URL> (729)
http://www.selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/09292410502D

 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
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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> (730)
732

>  <Formula> (730)
C21H38ClN

>  <MolWeight> (730)
339.98612

>  <Cat> (730)
S4172

>  <Name> (730)
Cetylpyridinium Chloride

>  <Synonyms> (730)
N/A

>  <Target> (730)
Antifection

>  <Form> (730)
Chloride

>  <CAS> (730)
123-03-5

>  <URL> (730)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorquinaldol.cdx
csChFnd80/09292410502D

 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> (731)
733

>  <Formula> (731)
C10H7Cl2NO

>  <MolWeight> (731)
228.07468

>  <Cat> (731)
S4192

>  <Name> (731)
Chlorquinaldol

>  <Synonyms> (731)
N/A

>  <Target> (731)
Antifection

>  <Form> (731)
Free Base

>  <CAS> (731)
72-80-0

>  <URL> (731)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (732)
734

>  <Formula> (732)
C7H4ClNO2

>  <MolWeight> (732)
169.56516

>  <Cat> (732)
S4155

>  <Name> (732)
Chlorzoxazone

>  <Synonyms> (732)
N/A

>  <Target> (732)
P450 (e.g. CYP17)

>  <Form> (732)
Free Base

>  <CAS> (732)
95-25-0

>  <URL> (732)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Cinchophen.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   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    3.6373    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
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   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
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    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    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   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
  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  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
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (733)
735

>  <Formula> (733)
C16H11NO2

>  <MolWeight> (733)
249.26404

>  <Cat> (733)
S4190

>  <Name> (733)
Cinchophen

>  <Synonyms> (733)
N/A

>  <Target> (733)
Others

>  <Form> (733)
Free Base

>  <CAS> (733)
132-60-5

>  <URL> (733)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    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
  4  8  1  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  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  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
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (734)
736

>  <Formula> (734)
C15H17ClN2O2

>  <MolWeight> (734)
292.76068

>  <Cat> (734)
S4178

>  <Name> (734)
Climbazole

>  <Synonyms> (734)
N/A

>  <Target> (734)
Antifection

>  <Form> (734)
Free Base

>  <CAS> (734)
38083-17-9

>  <URL> (734)
http://www.selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/09292410502D

 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
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    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  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  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
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (735)
737

>  <Formula> (735)
C27H22Cl2N4

>  <MolWeight> (735)
473.39638

>  <Cat> (735)
S4107

>  <Name> (735)
Clofazimine

>  <Synonyms> (735)
N/A

>  <Target> (735)
Phospholipase (e.g. PLA)

>  <Form> (735)
Free Base

>  <CAS> (735)
2030-63-9

>  <URL> (735)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/09292410502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    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
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  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
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   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
    6.7898    5.6024    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
  4  8  1  0  0  0  0
  8  9  1  0  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  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (736)
738

>  <Formula> (736)
C11H17Cl2NO

>  <MolWeight> (736)
250.16478

>  <Cat> (736)
S4135

>  <Name> (736)
Clorprenaline HCL

>  <Synonyms> (736)
N/A

>  <Target> (736)
Adrenergic Receptor

>  <Form> (736)
Hydrochloride

>  <CAS> (736)
6933-90-0

>  <URL> (736)
http://www.selleckchem.com/products/clorprenaline-hcl.html

$$$$
Closantel.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  3  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  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
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 21 24  2  0  0  0  0
 23 25  2  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
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (737)
739

>  <Formula> (737)
C22H14Cl2I2N2O2

>  <MolWeight> (737)
663.0737

>  <Cat> (737)
S4106

>  <Name> (737)
Closantel

>  <Synonyms> (737)
N/A

>  <Target> (737)
Antifection

>  <Form> (737)
Free Base

>  <CAS> (737)
57808-65-8

>  <URL> (737)
http://www.selleckchem.com/products/closantel.html

$$$$
Closantel sodium.cdx
csChFnd80/09292410502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.4639    0.0000 Na  0  3  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  3  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  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
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  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
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (738)
740

>  <Formula> (738)
C22H13Cl2I2N2NaO2

>  <MolWeight> (738)
685.05553

>  <Cat> (738)
S4105

>  <Name> (738)
Closantel Sodium

>  <Synonyms> (738)
N/A

>  <Target> (738)
Antifection

>  <Form> (738)
Sodium Salt

>  <CAS> (738)
61438-64-0

>  <URL> (738)
http://www.selleckchem.com/products/closantel-sodium.html

$$$$
Coumarin.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    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
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  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
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (739)
741

>  <Formula> (739)
C9H6O2

>  <MolWeight> (739)
146.14274

>  <Cat> (739)
S4170

>  <Name> (739)
Coumarin

>  <Synonyms> (739)
N/A

>  <Target> (739)
PARP

>  <Form> (739)
Free Base

>  <CAS> (739)
91-64-5

>  <URL> (739)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (740)
742

>  <Formula> (740)
C6H10N6

>  <MolWeight> (740)
166.1838

>  <Cat> (740)
S4167

>  <Name> (740)
Cyromazine

>  <Synonyms> (740)
N/A

>  <Target> (740)
Antifection

>  <Form> (740)
Free base

>  <CAS> (740)
66215-27-8

>  <URL> (740)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Dexlansoprazole.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    3.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    2.1000    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975    4.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0975    5.6928    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  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
 15  8  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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 16  1  0  0  0  0
 19 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (741)
743

>  <Formula> (741)
C16H14F3N3O2S

>  <MolWeight> (741)
369.3614696

>  <Cat> (741)
S4099

>  <Name> (741)
Dexlansoprazole

>  <Synonyms> (741)
N/A

>  <Target> (741)
Proton Pump

>  <Form> (741)
Free Base

>  <CAS> (741)
138530-94-6

>  <URL> (741)
http://www.selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/09292410502D

 19 21  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 N   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
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   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
    0.0000    4.1927    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
    5.3957    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8008    4.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    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
  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
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 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 15  1  0  0  0  0
M  END
>  <Mol_ID> (742)
744

>  <Formula> (742)
C11H14N4O4

>  <MolWeight> (742)
266.25326

>  <Cat> (742)
S4164

>  <Name> (742)
Doxofylline

>  <Synonyms> (742)
N/A

>  <Target> (742)
PDE

>  <Form> (742)
Free Base

>  <CAS> (742)
69975-86-6

>  <URL> (742)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Dropropizine.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    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  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  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (743)
745

>  <Formula> (743)
C13H20N2O2

>  <MolWeight> (743)
236.3101

>  <Cat> (743)
S4138

>  <Name> (743)
Dropropizine

>  <Synonyms> (743)
N/A

>  <Target> (743)
Others

>  <Form> (743)
Free Base

>  <CAS> (743)
17692-31-8

>  <URL> (743)
http://www.selleckchem.com/products/dropropizine.html

$$$$
Ethamsylate.cdx
csChFnd80/09292410502D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    3.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    5.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    5.8225    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
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
 13 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
M  END
>  <Mol_ID> (744)
746

>  <Formula> (744)
C10H17NO5S

>  <MolWeight> (744)
263.31068

>  <Cat> (744)
S4152

>  <Name> (744)
Ethamsylate

>  <Synonyms> (744)
N/A

>  <Target> (744)
Immunology & Inflammation related

>  <Form> (744)
Diethylamine

>  <CAS> (744)
2624-44-4

>  <URL> (744)
http://www.selleckchem.com/products/ethamsylate.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/09292410502D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.9934    4.8923    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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 20 21  2  0  0  0  0
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 15 22  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 24  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (745)
747

>  <Formula> (745)
C21H24N5NaO8S2

>  <MolWeight> (745)
561.56373

>  <Cat> (745)
S4179

>  <Name> (745)
Mezlocillin Sodium

>  <Synonyms> (745)
N/A

>  <Target> (745)
Antifection

>  <Form> (745)
Sodium Salt

>  <CAS> (745)
42057-22-7

>  <URL> (745)
http://www.selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (746)
748

>  <Formula> (746)
C12H9N3O5

>  <MolWeight> (746)
275.21696

>  <Cat> (746)
S4182

>  <Name> (746)
Nifuroxazide

>  <Synonyms> (746)
N/A

>  <Target> (746)
STAT

>  <Form> (746)
Free Base

>  <CAS> (746)
965-52-6

>  <URL> (746)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (747)
749

>  <Formula> (747)
C10H15N5O3

>  <MolWeight> (747)
253.2578

>  <Cat> (747)
S4184

>  <Name> (747)
Penciclovir

>  <Synonyms> (747)
N/A

>  <Target> (747)
Antifection

>  <Form> (747)
Free Base

>  <CAS> (747)
39809-25-1

>  <URL> (747)
http://www.selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   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
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   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
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    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
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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
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (748)
750

>  <Formula> (748)
C13H11NO2

>  <MolWeight> (748)
213.23194

>  <Cat> (748)
S4187

>  <Name> (748)
Salicylanilide

>  <Synonyms> (748)
N/A

>  <Target> (748)
Reverse Transcriptase

>  <Form> (748)
Free Base

>  <CAS> (748)
87-17-2

>  <URL> (748)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    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
    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
    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
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M  END
>  <Mol_ID> (749)
751

>  <Formula> (749)
C14H10O5

>  <MolWeight> (749)
258.2262

>  <Cat> (749)
S4188

>  <Name> (749)
Sasapyrine

>  <Synonyms> (749)
N/A

>  <Target> (749)
COX

>  <Form> (749)
Free Base

>  <CAS> (749)
552-94-3

>  <URL> (749)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    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  2  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
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M  END
>  <Mol_ID> (750)
752

>  <Formula> (750)
C7H10N4O2S

>  <MolWeight> (750)
214.2449

>  <Cat> (750)
S4175

>  <Name> (750)
Sulfaguanidine

>  <Synonyms> (750)
N/A

>  <Target> (750)
Antifection

>  <Form> (750)
Free Base

>  <CAS> (750)
57-67-0

>  <URL> (750)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
Trometamol.cdx
csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (751)
753

>  <Formula> (751)
C4H11NO3

>  <MolWeight> (751)
121.13504

>  <Cat> (751)
S4176

>  <Name> (751)
Trometamol

>  <Synonyms> (751)
N/A

>  <Target> (751)
COX

>  <Form> (751)
Free Base

>  <CAS> (751)
77-86-1

>  <URL> (751)
http://www.selleckchem.com/products/trometamol.html

$$$$
Uracil.cdx
csChFnd80/09292410502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    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
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (752)
754

>  <Formula> (752)
C4H4N2O2

>  <MolWeight> (752)
112.08676

>  <Cat> (752)
S4177

>  <Name> (752)
Uracil

>  <Synonyms> (752)
N/A

>  <Target> (752)
Others

>  <Form> (752)
Free Base

>  <CAS> (752)
66-22-8

>  <URL> (752)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/09292410502D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    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
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  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  1  0  0  0  0
M  END
>  <Mol_ID> (753)
755

>  <Formula> (753)
C15H27N3O9P2

>  <MolWeight> (753)
455.337102

>  <Cat> (753)
S4237

>  <Name> (753)
Primaquine Diphosphate

>  <Synonyms> (753)
N/A

>  <Target> (753)
Antifection

>  <Form> (753)
Diphosphate

>  <CAS> (753)
63-45-6

>  <URL> (753)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
Aminothiazole.cdx
csChFnd80/09292410502D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (754)
756

>  <Formula> (754)
C3H4N2S

>  <MolWeight> (754)
100.14226

>  <Cat> (754)
S4198

>  <Name> (754)
Aminothiazole

>  <Synonyms> (754)
N/A

>  <Target> (754)
Antifection

>  <Form> (754)
Free Base

>  <CAS> (754)
96-50-4

>  <URL> (754)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/09292410502D

 11 12  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   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  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  2  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
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (755)
757

>  <Formula> (755)
C4H4N6O

>  <MolWeight> (755)
152.11416

>  <Cat> (755)
S4194

>  <Name> (755)
Azaguanine-8

>  <Synonyms> (755)
N/A

>  <Target> (755)
Others

>  <Form> (755)
Free Base

>  <CAS> (755)
134-58-7

>  <URL> (755)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/09292410502D

 16 18  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 O   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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  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
    6.0538    4.8927    0.0000 C   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
  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  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (756)
758

>  <Formula> (756)
C12H8O4

>  <MolWeight> (756)
216.18952

>  <Cat> (756)
S4239

>  <Name> (756)
Bergapten

>  <Synonyms> (756)
N/A

>  <Target> (756)
DNA/RNA Synthesis

>  <Form> (756)
Free Base

>  <CAS> (756)
484-20-8

>  <URL> (756)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/09292410502D

 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
    4.8455    1.3951    0.0000 N   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
    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
  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
  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> (757)
759

>  <Formula> (757)
C9H5Br2NO

>  <MolWeight> (757)
302.9501

>  <Cat> (757)
S4195

>  <Name> (757)
Broxyquinoline

>  <Synonyms> (757)
N/A

>  <Target> (757)
Antifection

>  <Form> (757)
Free Base

>  <CAS> (757)
521-74-4

>  <URL> (757)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/09292410502D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    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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  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
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 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
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 20 21  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
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 41 42  2  0  0  0  0
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 44 35  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (758)
760

>  <Formula> (758)
C37H38N2O6

>  <MolWeight> (758)
606.70742

>  <Cat> (758)
S4238

>  <Name> (758)
Cepharanthine

>  <Synonyms> (758)
N/A

>  <Target> (758)
TNF-alpha

>  <Form> (758)
Free Base

>  <CAS> (758)
481-49-2

>  <URL> (758)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/09292410502D

 60 63  0  0  0  0  0  0  0  0999 V2000
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 18 44  1  0  0  0  0
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 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
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 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> (759)
761

>  <Formula> (759)
C42H78N2O14

>  <MolWeight> (759)
835.07372

>  <Cat> (759)
S4213

>  <Name> (759)
Dirithromycin

>  <Synonyms> (759)
N/A

>  <Target> (759)
Antifection

>  <Form> (759)
Free Base

>  <CAS> (759)
62013-04-1

>  <URL> (759)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/09292410502D

 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
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   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
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 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> (760)
762

>  <Formula> (760)
C22H40BrNO

>  <MolWeight> (760)
414.4631

>  <Cat> (760)
S4186

>  <Name> (760)
Domiphen Bromide

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
538-71-6

>  <URL> (760)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/09292410502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  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
  7 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
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (761)
763

>  <Formula> (761)
C21H28N2O5

>  <MolWeight> (761)
388.45742

>  <Cat> (761)
S4240

>  <Name> (761)
Doxylamine Succinate

>  <Synonyms> (761)
N/A

>  <Target> (761)
Histamine Receptor

>  <Form> (761)
Succinate

>  <CAS> (761)
562-10-7

>  <URL> (761)
http://www.selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/09292410502D

 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> (762)
764

>  <Formula> (762)
C18H23N3O5

>  <MolWeight> (762)
361.39232

>  <Cat> (762)
S4196

>  <Name> (762)
Ethacridine lactate monohydrate

>  <Synonyms> (762)
N/A

>  <Target> (762)
Antifection

>  <Form> (762)
Lactate

>  <CAS> (762)
6402-23-9

>  <URL> (762)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/09292410502D

 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> (763)
765

>  <Formula> (763)
C12H14Cl2FNO4S

>  <MolWeight> (763)
358.2132632

>  <Cat> (763)
S4201

>  <Name> (763)
Florfenicol

>  <Synonyms> (763)
N/A

>  <Target> (763)
Antifection

>  <Form> (763)
Free Base

>  <CAS> (763)
73231-34-2

>  <URL> (763)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    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  8  1  0  0  0  0
 10 13  2  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  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 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (764)
766

>  <Formula> (764)
C13H17ClN4O6

>  <MolWeight> (764)
360.75028

>  <Cat> (764)
S4203

>  <Name> (764)
Furaltadone HCl

>  <Synonyms> (764)
N/A

>  <Target> (764)
Antifection

>  <Form> (764)
Hydrochloride

>  <CAS> (764)
3759-92-0

>  <URL> (764)
http://www.selleckchem.com/products/furaltadone-hcl.html

$$$$
teriflunomide.cdx
csChFnd80/09292410502D

 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> (765)
767

>  <Formula> (765)
C12H9F3N2O2

>  <MolWeight> (765)
270.2072696

>  <Cat> (765)
S4169

>  <Name> (765)
Teriflunomide

>  <Synonyms> (765)
N/A

>  <Target> (765)
Dehydrogenase,Immunology & Inflammation

>  <Form> (765)
Free Base

>  <CAS> (765)
108605-62-5

>  <URL> (765)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/09292410502D

 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
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    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
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
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 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
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 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (766)
768

>  <Formula> (766)
C31H53ClN2O5S

>  <MolWeight> (766)
601.28092

>  <Cat> (766)
S4216

>  <Name> (766)
Valnemulin HCl

>  <Synonyms> (766)
N/A

>  <Target> (766)
Antifection

>  <Form> (766)
Hydrochloride

>  <CAS> (766)
133868-46-9

>  <URL> (766)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/09292410502D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  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
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  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
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (767)
769

>  <Formula> (767)
C19H42BrN

>  <MolWeight> (767)
364.44748

>  <Cat> (767)
S4242

>  <Name> (767)
Cetrimonium Bromide

>  <Synonyms> (767)
N/A

>  <Target> (767)
Antifection

>  <Form> (767)
Free Base

>  <CAS> (767)
57-09-0

>  <URL> (767)
http://www.selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.4316    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  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
  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  1  0  0  0  0
 10  4  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
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (768)
770

>  <Formula> (768)
C27H34F2O7

>  <MolWeight> (768)
508.5514664

>  <Cat> (768)
S4095

>  <Name> (768)
Difluprednate

>  <Synonyms> (768)
N/A

>  <Target> (768)
Others

>  <Form> (768)
Free Base

>  <CAS> (768)
23674-86-4

>  <URL> (768)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/09292410502D

 37 36  0  0  0  0  0  0  0  0999 V2000
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    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
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    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   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
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 31 33  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (769)
771

>  <Formula> (769)
C22H29N9O6

>  <MolWeight> (769)
515.52236

>  <Cat> (769)
S4104

>  <Name> (769)
Diminazene Aceturate

>  <Synonyms> (769)
N/A

>  <Target> (769)
Others

>  <Form> (769)
Aceturate

>  <CAS> (769)
908-54-3

>  <URL> (769)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (770)
772

>  <Formula> (770)
C15H21ClN2O2

>  <MolWeight> (770)
296.79244

>  <Cat> (770)
S4090

>  <Name> (770)
Fenspiride HCl 
Fenspiride HCl

>  <Synonyms> (770)
N/A

>  <Target> (770)
Phospholipase (e.g. PLA)

>  <Form> (770)
Hydrochloride

>  <CAS> (770)
5053-08-7, 5053-06-5(free base)

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

$$$$
flumethasone.cdx
csChFnd80/09292410502D

 31 34  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
    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 O   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
    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
   10.8199    4.8951    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
 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
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (771)
773

>  <Formula> (771)
C22H28F2O5

>  <MolWeight> (771)
410.4515264

>  <Cat> (771)
S4088

>  <Name> (771)
Flumethasone

>  <Synonyms> (771)
N/A

>  <Target> (771)
Glucocorticoid Receptor

>  <Form> (771)
Free Base

>  <CAS> (771)
2135-17-3

>  <URL> (771)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/09292410502D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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> (772)
774

>  <Formula> (772)
C24H32ClFO5

>  <MolWeight> (772)
454.9592832

>  <Cat> (772)
S4098

>  <Name> (772)
Halcinonide

>  <Synonyms> (772)
N/A

>  <Target> (772)
Immunology & Inflammation related

>  <Form> (772)
Free Base

>  <CAS> (772)
3093-35-4

>  <URL> (772)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/09292410502D

 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> (773)
775

>  <Formula> (773)
C25H31ClF2O5

>  <MolWeight> (773)
484.9604464

>  <Cat> (773)
S4089

>  <Name> (773)
Halobetasol Propionate

>  <Synonyms> (773)
N/A

>  <Target> (773)
Phospholipase (e.g. PLA)

>  <Form> (773)
Free Base

>  <CAS> (773)
66852-54-8

>  <URL> (773)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
Vitamin A acetate.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    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  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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 18  2  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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (774)
776

>  <Formula> (774)
C22H32O2

>  <MolWeight> (774)
328.48828

>  <Cat> (774)
S4083

>  <Name> (774)
Vitamin A Acetate

>  <Synonyms> (774)
N/A

>  <Target> (774)
Others

>  <Form> (774)
Free Base

>  <CAS> (774)
127-47-9

>  <URL> (774)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Benzethonium chloride.cdx
csChFnd80/09292410502D

 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
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    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
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    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
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   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  2  7  1  0  0  0  0
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  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> (775)
777

>  <Formula> (775)
C27H42ClNO2

>  <MolWeight> (775)
448.08088

>  <Cat> (775)
S4162

>  <Name> (775)
Benzethonium chloride

>  <Synonyms> (775)
N/A

>  <Target> (775)
AChR

>  <Form> (775)
Chloride

>  <CAS> (775)
121-54-0

>  <URL> (775)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    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
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    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
  4  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  1  0  0  0  0
M  END
>  <Mol_ID> (776)
778

>  <Formula> (776)
C9H11NO2

>  <MolWeight> (776)
165.18914

>  <Cat> (776)
S4210

>  <Name> (776)
Benzocaine

>  <Synonyms> (776)
N/A

>  <Target> (776)
Sodium Channel

>  <Form> (776)
Free Base

>  <CAS> (776)
34584

>  <URL> (776)
http://www.selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4597    3.9724    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
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  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (777)
779

>  <Formula> (777)
C16H17N2NaO4S

>  <MolWeight> (777)
356.37195

>  <Cat> (777)
S4160

>  <Name> (777)
Penicillin G Sodium

>  <Synonyms> (777)
N/A

>  <Target> (777)
Antifection

>  <Form> (777)
Sodium Salt

>  <CAS> (777)
69-57-8

>  <URL> (777)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4229    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    5.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6677    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6677    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3189    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0667    2.1691    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  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
 17 19  1  0  0  0  0
 18 20  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
M  END
>  <Mol_ID> (778)
780

>  <Formula> (778)
C21H26O3

>  <MolWeight> (778)
326.42934

>  <Cat> (778)
S4971

>  <Name> (778)
Buparvaquone

>  <Synonyms> (778)
Butalex

>  <Target> (778)
Anti-infection

>  <Form> (778)
free base

>  <CAS> (778)
88426-33-9

>  <URL> (778)
http://selleckchem.com/products/buparvaquone.html

$$$$
Chromocarb.cdx
csChFnd80/09292410502D

 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
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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  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> (779)
781

>  <Formula> (779)
C10H6O4

>  <MolWeight> (779)
190.15224

>  <Cat> (779)
S4208

>  <Name> (779)
Chromocarb

>  <Synonyms> (779)
N/A

>  <Target> (779)
Others

>  <Form> (779)
Free Base

>  <CAS> (779)
4940-39-0

>  <URL> (779)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Cysteamine HCl.cdx
csChFnd80/09292410502D

  5  3  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
    3.6415    0.0024    0.0000 S   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
    8.5143    0.6732    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
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (780)
782

>  <Formula> (780)
C2H8ClNS

>  <MolWeight> (780)
113.60962

>  <Cat> (780)
S4206

>  <Name> (780)
Cysteamine HCl

>  <Synonyms> (780)
N/A

>  <Target> (780)
Others

>  <Form> (780)
Hydrochloride

>  <CAS> (780)
156-57-0

>  <URL> (780)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    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  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  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 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (781)
783

>  <Formula> (781)
C24H31FO5

>  <MolWeight> (781)
418.4983432

>  <Cat> (781)
S4228

>  <Name> (781)
Fluorometholone Acetate

>  <Synonyms> (781)
N/A

>  <Target> (781)
Glucocorticoid Receptor

>  <Form> (781)
Free Base

>  <CAS> (781)
694485

>  <URL> (781)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
Nithiamide.cdx
csChFnd80/09292410502D

 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> (782)
785

>  <Formula> (782)
C5H5N3O3S

>  <MolWeight> (782)
187.1765

>  <Cat> (782)
S4232

>  <Name> (782)
Nithiamide

>  <Synonyms> (782)
N/A

>  <Target> (782)
Antifection

>  <Form> (782)
Free Base

>  <CAS> (782)
140-40-9

>  <URL> (782)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    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  1  1  0  0  0  0
  1  6  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
  9 10  1  0  0  0  0
  7 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  7  1  0  0  0  0
  6 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  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (783)
786

>  <Formula> (783)
C18H15NO3

>  <MolWeight> (783)
293.3166

>  <Cat> (783)
S4230

>  <Name> (783)
Oxaprozin

>  <Synonyms> (783)
N/A

>  <Target> (783)
COX

>  <Form> (783)
Free Base

>  <CAS> (783)
21256-18-8

>  <URL> (783)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/09292410502D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    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
  3  6  1  0  0  0  0
  4  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
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 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
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (784)
787

>  <Formula> (784)
C17H29ClN2O3

>  <MolWeight> (784)
344.87676

>  <Cat> (784)
S4229

>  <Name> (784)
Oxybuprocaine HCl

>  <Synonyms> (784)
N/A

>  <Target> (784)
Sodium Channel

>  <Form> (784)
Hydrochloride

>  <CAS> (784)
5987-82-6

>  <URL> (784)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/09292410502D

 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> (785)
788

>  <Formula> (785)
C20H24N2O4

>  <MolWeight> (785)
356.41556

>  <Cat> (785)
S4045

>  <Name> (785)
Pheniramine Maleate

>  <Synonyms> (785)
N/A

>  <Target> (785)
Histamine Receptor

>  <Form> (785)
Maleate

>  <CAS> (785)
132-20-7

>  <URL> (785)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/09292410502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 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
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (786)
789

>  <Formula> (786)
C23H26N5NaO7S

>  <MolWeight> (786)
539.53661

>  <Cat> (786)
S4222

>  <Name> (786)
Piperacillin Sodium

>  <Synonyms> (786)
N/A

>  <Target> (786)
Antifection

>  <Form> (786)
Sodium Salt

>  <CAS> (786)
59703-84-3

>  <URL> (786)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Bromfenac sodium.cdx
csChFnd80/09292410502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  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
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (787)
790

>  <Formula> (787)
C15H11BrNNaO3

>  <MolWeight> (787)
356.14651

>  <Cat> (787)
S4248

>  <Name> (787)
Bromfenac Sodium

>  <Synonyms> (787)
N/A

>  <Target> (787)
COX

>  <Form> (787)
Sodium Salt

>  <CAS> (787)
91714-93-1

>  <URL> (787)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    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
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    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  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
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  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
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (788)
791

>  <Formula> (788)
C11H12N4O3S

>  <MolWeight> (788)
280.30298

>  <Cat> (788)
S4250

>  <Name> (788)
Sulfamethoxypyridazine

>  <Synonyms> (788)
N/A

>  <Target> (788)
Antifection

>  <Form> (788)
Free Base

>  <CAS> (788)
80-35-3

>  <URL> (788)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/09292410502D

 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
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    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
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  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
  3 14  2  0  0  0  0
  4 11  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
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (789)
792

>  <Formula> (789)
C16H16ClN3

>  <MolWeight> (789)
285.77134

>  <Cat> (789)
S4253

>  <Name> (789)
Epinastine HCl

>  <Synonyms> (789)
N/A

>  <Target> (789)
Histamine Receptor

>  <Form> (789)
Hydrochloride

>  <CAS> (789)
108929-04-0

>  <URL> (789)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/09292410502D

 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
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    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  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
 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
 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
 20 22  1  0  0  0  0
 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> (790)
793

>  <Formula> (790)
C21H27Cl2N3

>  <MolWeight> (790)
392.36518

>  <Cat> (790)
S1245

>  <Name> (790)
Latrepirdine 2HCl

>  <Synonyms> (790)
Dimebolin

>  <Target> (790)
GluR

>  <Form> (790)
Dihydrochloride

>  <CAS> (790)
97657-92-6

>  <URL> (790)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (791)
794

>  <Formula> (791)
C15H10O5

>  <MolWeight> (791)
270.2369

>  <Cat> (791)
S2259

>  <Name> (791)
Aloe-emodin

>  <Synonyms> (791)
N/A

>  <Target> (791)
Antifection

>  <Form> (791)
Free Base

>  <CAS> (791)
481-72-1

>  <URL> (791)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (792)
795

>  <Formula> (792)
C21H17FN2O2

>  <MolWeight> (792)
348.3702832

>  <Cat> (792)
S2822

>  <Name> (792)
OC000459

>  <Synonyms> (792)
N/A

>  <Target> (792)
GPR
GPR

>  <Form> (792)
Free Base

>  <CAS> (792)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (792)
http://www.selleckchem.com/products/oc000459.html

$$$$
VX-745.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (793)
796

>  <Formula> (793)
C19H9Cl2F2N3OS

>  <MolWeight> (793)
436.2620664

>  <Cat> (793)
S1458

>  <Name> (793)
VX-745

>  <Synonyms> (793)
N/A

>  <Target> (793)
p38 MAPK 

>  <Form> (793)
Free Base

>  <CAS> (793)
209410-46-8

>  <URL> (793)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (794)
797

>  <Formula> (794)
C13H16N6O4

>  <MolWeight> (794)
320.30394

>  <Cat> (794)
S1117

>  <Name> (794)
Triciribine

>  <Synonyms> (794)
N/A

>  <Target> (794)
Akt

>  <Form> (794)
Free Base

>  <CAS> (794)
35943-35-2

>  <URL> (794)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (795)
798

>  <Formula> (795)
C23H32Cl3N3O

>  <MolWeight> (795)
472.87868

>  <Cat> (795)
S4255

>  <Name> (795)
Quinacrine 2HCl

>  <Synonyms> (795)
N/A

>  <Target> (795)
Phospholipase (e.g. PLA)

>  <Form> (795)
Dihydrochloride

>  <CAS> (795)
25329

>  <URL> (795)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/09292410502D

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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (796)
799

>  <Formula> (796)
C15H13FO2

>  <MolWeight> (796)
244.2609232

>  <Cat> (796)
S1679

>  <Name> (796)
Flurbiprofen

>  <Synonyms> (796)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (796)
COX

>  <Form> (796)
Free Base

>  <CAS> (796)
51543-39-6

>  <URL> (796)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/09292410502D

 27 27  0  0  0  0  0  0  0  0999 V2000
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   11.0150    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
800

>  <Formula> (797)
C20H23ClN2O4

>  <MolWeight> (797)
390.86062

>  <Cat> (797)
S1816

>  <Name> (797)
Chlorpheniramine Maleate

>  <Synonyms> (797)
Piriton

>  <Target> (797)
Histamine Receptor

>  <Form> (797)
Maleate

>  <CAS> (797)
113-92-8

>  <URL> (797)
http://www.selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/09292410502D

 16 17  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
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    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    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
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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (798)
801

>  <Formula> (798)
C8H10FN3O3S

>  <MolWeight> (798)
247.2467032

>  <Cat> (798)
S1704

>  <Name> (798)
Emtricitabine

>  <Synonyms> (798)
Atripla

>  <Target> (798)
Reverse Transcriptase

>  <Form> (798)
Free Base

>  <CAS> (798)
143491-57-0

>  <URL> (798)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/09292410502D

 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
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.1458    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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  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
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  4  9  2  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
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 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (799)
802

>  <Formula> (799)
C9H11IN2O5

>  <MolWeight> (799)
354.09851

>  <Cat> (799)
S1883

>  <Name> (799)
Idoxuridin

>  <Synonyms> (799)
N/A

>  <Target> (799)
Antifection

>  <Form> (799)
Free Base

>  <CAS> (799)
54-42-2

>  <URL> (799)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/09292410502D

 29 32  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
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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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    0.0000    0.0024    0.0000 O   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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 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
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 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (800)
803

>  <Formula> (800)
C21H28O5

>  <MolWeight> (800)
360.44402

>  <Cat> (800)
S1737

>  <Name> (800)
Prednisolone

>  <Synonyms> (800)
Decaprednil, Predonine

>  <Target> (800)
Glucocorticoid Receptor

>  <Form> (800)
Free Base

>  <CAS> (800)
50-24-8

>  <URL> (800)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifabutin.cdx
csChFnd80/09292410502D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (801)
804

>  <Formula> (801)
C46H62N4O11

>  <MolWeight> (801)
847.00468

>  <Cat> (801)
S1741

>  <Name> (801)
Rifabutin

>  <Synonyms> (801)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (801)
Antifection

>  <Form> (801)
Free Base

>  <CAS> (801)
72559-06-9

>  <URL> (801)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifapentine.cdx
csChFnd80/09292410502D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (802)
805

>  <Formula> (802)
C47H64N4O12

>  <MolWeight> (802)
877.03066

>  <Cat> (802)
S1760

>  <Name> (802)
Rifapentine

>  <Synonyms> (802)
Cyclopentylrifampicin

>  <Target> (802)
DNA/RNA Synthesis

>  <Form> (802)
Free Base

>  <CAS> (802)
61379-65-5

>  <URL> (802)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (803)
806

>  <Formula> (803)
C15H12O7

>  <MolWeight> (803)
304.25158

>  <Cat> (803)
S2366

>  <Name> (803)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (803)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (803)
VEGFR

>  <Form> (803)
Free Base

>  <CAS> (803)
480-18-2

>  <URL> (803)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Terbinafine.cdx
csChFnd80/09292410502D

 22 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
    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 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    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
    7.2662    4.8951    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
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    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
 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (804)
807

>  <Formula> (804)
C21H25N

>  <MolWeight> (804)
291.4299

>  <Cat> (804)
S1725

>  <Name> (804)
Terbinafine

>  <Synonyms> (804)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (804)
Antifection

>  <Form> (804)
Free Base

>  <CAS> (804)
91161-71-6

>  <URL> (804)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Diacerein.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   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
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  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
 11 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
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 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
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (805)
808

>  <Formula> (805)
C19H12O8

>  <MolWeight> (805)
368.29378

>  <Cat> (805)
S4267

>  <Name> (805)
Diacerein

>  <Synonyms> (805)
N/A

>  <Target> (805)
IL Receptor

>  <Form> (805)
Free Base

>  <CAS> (805)
13739-02-1

>  <URL> (805)
http://www.selleckchem.com/products/diacerein.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/09292410502D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    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
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 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
  2 25  1  6  0  0  0
  4 26  1  1  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  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (806)
809

>  <Formula> (806)
C22H29FN3O9P

>  <MolWeight> (806)
529.4525242

>  <Cat> (806)
S2794

>  <Name> (806)
Sofosbuvir(PSI-7977)

>  <Synonyms> (806)
N/A

>  <Target> (806)
DNA/RNA Synthesis

>  <Form> (806)
Free Base

>  <CAS> (806)
1190307-88-0

>  <URL> (806)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/09292410502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    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    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
    3.6373    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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
    7.2746    4.2000    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
    8.4870    3.5000    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
    9.6995    1.4000    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
   10.9119    3.5000    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
   12.1244    1.4000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  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
  3  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  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
 20 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 25  2  0  0  0  0
M  END
>  <Mol_ID> (807)
810

>  <Formula> (807)
C20H22NNaO4

>  <MolWeight> (807)
363.38275

>  <Cat> (807)
S4263

>  <Name> (807)
Efaproxiral sodium

>  <Synonyms> (807)
N/A

>  <Target> (807)
Others

>  <Form> (807)
Sodium salt

>  <CAS> (807)
170787-99-2

>  <URL> (807)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/09292410502D

 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
    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
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 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> (808)
811

>  <Formula> (808)
C14H10F3NO2

>  <MolWeight> (808)
281.2299096

>  <Cat> (808)
S4268

>  <Name> (808)
Flufenamic acid

>  <Synonyms> (808)
N/A

>  <Target> (808)
COX

>  <Form> (808)
Free Base

>  <CAS> (808)
530-78-9

>  <URL> (808)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    4.3041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0801    4.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937    5.8528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  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
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (809)
812

>  <Formula> (809)
C14H9Cl2N3S2

>  <MolWeight> (809)
354.27736

>  <Cat> (809)
S4258

>  <Name> (809)
Luliconazole

>  <Synonyms> (809)
N/A

>  <Target> (809)
Antifection

>  <Form> (809)
Free Base

>  <CAS> (809)
187164-19-8

>  <URL> (809)
http://www.selleckchem.com/products/luliconazole.html

$$$$
Tamibarotene.cdx
csChFnd80/09292410502D

 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
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    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
  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
 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
M  END
>  <Mol_ID> (810)
813

>  <Formula> (810)
C22H25NO3

>  <MolWeight> (810)
351.4388

>  <Cat> (810)
S4260

>  <Name> (810)
Tamibarotene

>  <Synonyms> (810)
N/A

>  <Target> (810)
Retinoid Receptor

>  <Form> (810)
Free Base

>  <CAS> (810)
94497-51-5

>  <URL> (810)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/09292410502D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    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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  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
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 23 21  1  0  0  0  0
 12 11  1  6  0  0  0
  5  9  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 33 43  1  6  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (811)
814

>  <Formula> (811)
C36H53N7O6

>  <MolWeight> (811)
679.84932

>  <Cat> (811)
S1538

>  <Name> (811)
Telaprevir (VX-950)

>  <Synonyms> (811)
LY-570310, MP-424

>  <Target> (811)
HCV Protease

>  <Form> (811)
Free Base

>  <CAS> (811)
402957-28-2

>  <URL> (811)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/09292410502D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (812)
815

>  <Formula> (812)
C46H58Cl2N4O18

>  <MolWeight> (812)
1025.87472

>  <Cat> (812)
S4163

>  <Name> (812)
Doxycycline hyclate

>  <Synonyms> (812)
N/A

>  <Target> (812)
MMP

>  <Form> (812)
hyclate

>  <CAS> (812)
24390-14-5

>  <URL> (812)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
LX1606.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (813)
816

>  <Formula> (813)
C36H35ClF3N7O6

>  <MolWeight> (813)
754.1546096

>  <Cat> (813)
S2173

>  <Name> (813)
LX1606 hippurate

>  <Synonyms> (813)
Telotristat Etiprate

>  <Target> (813)
Hydroxylase

>  <Form> (813)
Hippuric acid

>  <CAS> (813)
11137608-69-5

>  <URL> (813)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/09292410502D

 79 85  0  0  0  0  0  0  0  0999 V2000
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    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5357   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   12.0692    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    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
  7 10  1  0  0  0  0
  8 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
 13 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 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 46 38  1  0  0  0  0
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 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (814)
817

>  <Formula> (814)
C53H66N4O20

>  <MolWeight> (814)
1079.10594

>  <Cat> (814)
S4269

>  <Name> (814)
Vinorelbine Tartrate

>  <Synonyms> (814)
N/A

>  <Target> (814)
Microtubule Associated

>  <Form> (814)
Tartrate

>  <CAS> (814)
125317-39-7

>  <URL> (814)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/09292410502D

 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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    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
   10.9119    3.5000    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
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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
    7.2746    1.4000    0.0000 O   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    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  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
 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
 10 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 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 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> (815)
818

>  <Formula> (815)
C19H20F3IN2O5S

>  <MolWeight> (815)
572.3371796

>  <Cat> (815)
S1089

>  <Name> (815)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (815)
BAY 869766

>  <Target> (815)
MEK

>  <Form> (815)
Free Base

>  <CAS> (815)
923032-37-5

>  <URL> (815)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/09292410502D

 18 17  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 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    7.2746    2.8000    0.0000 C   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
    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 N   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
    7.2746    4.2000    0.0000 O   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
   14.9514    1.9250    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
  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
M  END
>  <Mol_ID> (816)
819

>  <Formula> (816)
C12H17Cl2NO3

>  <MolWeight> (816)
294.17428

>  <Cat> (816)
S4280

>  <Name> (816)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (816)
N/A

>  <Target> (816)
Transferase

>  <Form> (816)
Hydrochloride

>  <CAS> (816)
3685-84-5

>  <URL> (816)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/09292410502D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   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
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    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
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
    7.2746    0.7000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    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
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M  END
>  <Mol_ID> (817)
820

>  <Formula> (817)
C33H49N3O7S2

>  <MolWeight> (817)
663.88806

>  <Cat> (817)
S4282

>  <Name> (817)
Nelfinavir Mesylate

>  <Synonyms> (817)
N/A

>  <Target> (817)
HIV Protease

>  <Form> (817)
Mesylate

>  <CAS> (817)
159989-65-8

>  <URL> (817)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (818)
821

>  <Formula> (818)
C21H22Cl2N2O8

>  <MolWeight> (818)
501.31398

>  <Cat> (818)
S4279

>  <Name> (818)
Demeclocycline HCl

>  <Synonyms> (818)
N/A

>  <Target> (818)
Antifection

>  <Form> (818)
Hydrochloride

>  <CAS> (818)
64-73-3

>  <URL> (818)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (819)
822

>  <Formula> (819)
C58H73N7O17

>  <MolWeight> (819)
1140.23692

>  <Cat> (819)
S4286

>  <Name> (819)
Anidulafungin (LY303366)

>  <Synonyms> (819)
N/A

>  <Target> (819)
Antifection

>  <Form> (819)
Free Base

>  <CAS> (819)
166663-25-8

>  <URL> (819)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Bambuterol HCl.cdx
csChFnd80/09292410502D

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    4.8497    2.8000    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
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   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
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   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
   12.1244    7.0000    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
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    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
  7  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
  9 12  1  0  0  0  0
  1 13  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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 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
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (820)
823

>  <Formula> (820)
C18H30ClN3O5

>  <MolWeight> (820)
403.9009

>  <Cat> (820)
S4277

>  <Name> (820)
Bambuterol HCl

>  <Synonyms> (820)
N/A

>  <Target> (820)
Adrenergic Receptor

>  <Form> (820)
Hydrochloride

>  <CAS> (820)
81732-46-9

>  <URL> (820)
http://www.selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    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
    1.2124    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    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 S   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
    7.2746    4.9000    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
    6.0622    7.0000    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  3  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    0.7000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    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  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
  7 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (821)
824

>  <Formula> (821)
C17H21ClN2S

>  <MolWeight> (821)
320.88004

>  <Cat> (821)
S4293

>  <Name> (821)
Promethazine HCl

>  <Synonyms> (821)
N/A

>  <Target> (821)
Histamine Receptor

>  <Form> (821)
Hydrochloride

>  <CAS> (821)
58-33-3

>  <URL> (821)
http://www.selleckchem.com/products/promethazine-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    0.7000    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
    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
    1.2124    2.8000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (822)
825

>  <Formula> (822)
C14H10Cl2NNaO2

>  <MolWeight> (822)
318.13047

>  <Cat> (822)
S4295

>  <Name> (822)
Meclofenamate sodium

>  <Synonyms> (822)
N/A

>  <Target> (822)
COX

>  <Form> (822)
Sodium Salt

>  <CAS> (822)
6385-02-0

>  <URL> (822)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/09292410502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    9.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    8.9747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   10.4421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    8.8680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809    8.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.4405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    1.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  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  2  1  0  0  0  0
  5  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  6  1  0  0  0  0
  7 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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  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
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (823)
826

>  <Formula> (823)
C17H17ClF6N2O

>  <MolWeight> (823)
414.7730992

>  <Cat> (823)
S4420

>  <Name> (823)
Mefloquine HCl

>  <Synonyms> (823)
N/A

>  <Target> (823)
Antifection

>  <Form> (823)
Hydrochloride

>  <CAS> (823)
51773-92-3

>  <URL> (823)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/09292410502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.2804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    1.3951    0.0000 O   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  1  0  0  0  0
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  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 10  1  0  0  0  0
 14 13  1  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 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
  4 13  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
 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (824)
827

>  <Formula> (824)
C27H31ClN2O6S

>  <MolWeight> (824)
547.06284

>  <Cat> (824)
S3037

>  <Name> (824)
Bepotastine Besilate

>  <Synonyms> (824)
N/A

>  <Target> (824)
Histamine Receptor

>  <Form> (824)
Besilate salt

>  <CAS> (824)
190786-44-8

>  <URL> (824)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (825)
828

>  <Formula> (825)
C24H25ClFN5O3

>  <MolWeight> (825)
485.9384032

>  <Cat> (825)
S1011

>  <Name> (825)
Afatinib (BIBW2992)

>  <Synonyms> (825)
N/A

>  <Target> (825)
EGFR

>  <Form> (825)
Free Base

>  <CAS> (825)
439081-18-2

>  <URL> (825)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (826)
829

>  <Formula> (826)
C72H101N17O26

>  <MolWeight> (826)
1620.67064

>  <Cat> (826)
S1373

>  <Name> (826)
Daptomycin

>  <Synonyms> (826)
LY146032

>  <Target> (826)
Others

>  <Form> (826)
Free Base

>  <CAS> (826)
103060-53-3

>  <URL> (826)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 16 15  1  1  0  0  0
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M  END
>  <Mol_ID> (827)
830

>  <Formula> (827)
C15H26N4O7S2

>  <MolWeight> (827)
438.51954

>  <Cat> (827)
S1374

>  <Name> (827)
Doripenem Hydrate

>  <Synonyms> (827)
S-4661

>  <Target> (827)
Antifection

>  <Form> (827)
Hydrate

>  <CAS> (827)
364622-82-2

>  <URL> (827)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/09292410502D

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (828)
831

>  <Formula> (828)
C44H69NO12

>  <MolWeight> (828)
804.01816

>  <Cat> (828)
S5003

>  <Name> (828)
Tacrolimus (FK506)

>  <Synonyms> (828)
FR900506

>  <Target> (828)
mTOR

>  <Form> (828)
Free Base

>  <CAS> (828)
104987-11-3

>  <URL> (828)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (829)
832

>  <Formula> (829)
C17H18N6

>  <MolWeight> (829)
306.36502

>  <Cat> (829)
S1378

>  <Name> (829)
Ruxolitinib (INCB018424)

>  <Synonyms> (829)
N/A

>  <Target> (829)
JAK

>  <Form> (829)
Free Base

>  <CAS> (829)
941678-49-5

>  <URL> (829)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Mupirocin .cdx
csChFnd80/09292410502D

 37 38  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (830)
833

>  <Formula> (830)
C26H44O9

>  <MolWeight> (830)
500.62216

>  <Cat> (830)
S4297

>  <Name> (830)
Mupirocin

>  <Synonyms> (830)
N/A

>  <Target> (830)
DNA/RNA Synthesis

>  <Form> (830)
Free Base

>  <CAS> (830)
12650-69-0

>  <URL> (830)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/09292410502D

 18 18  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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    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
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  4  8  1  0  0  0  0
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 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (831)
834

>  <Formula> (831)
C11H15ClN4O2

>  <MolWeight> (831)
270.7154

>  <Cat> (831)
S4422

>  <Name> (831)
Nitenpyram

>  <Synonyms> (831)
N/A

>  <Target> (831)
AChR

>  <Form> (831)
Free Base

>  <CAS> (831)
150824-47-8

>  <URL> (831)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/09292410502D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
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 39 29  1  0  0  0  0
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M  END
>  <Mol_ID> (832)
835

>  <Formula> (832)
C36H45NO7

>  <MolWeight> (832)
603.745

>  <Cat> (832)
S4296

>  <Name> (832)
Salmeterol Xinafoate

>  <Synonyms> (832)
N/A

>  <Target> (832)
Adrenergic Receptor

>  <Form> (832)
xinafoate

>  <CAS> (832)
94749-08-3

>  <URL> (832)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/09292410502D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (833)
836

>  <Formula> (833)
C25H31N7O6

>  <MolWeight> (833)
525.55694

>  <Cat> (833)
S2018

>  <Name> (833)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (833)
N/A

>  <Target> (833)
FLT3

>  <Form> (833)
Free Base

>  <CAS> (833)
1291074-87-7

>  <URL> (833)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (834)
837

>  <Formula> (834)
C21H32N3O5P

>  <MolWeight> (834)
437.469641

>  <Cat> (834)
S4143

>  <Name> (834)
Pentoxyverine Citrate

>  <Synonyms> (834)
Carbetapentane Citrate

>  <Target> (834)
AChR

>  <Form> (834)
Citrate

>  <CAS> (834)
23142-01-0

>  <URL> (834)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
Ketorolac.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (835)
838

>  <Formula> (835)
C15H13NO3

>  <MolWeight> (835)
255.26862

>  <Cat> (835)
S1646

>  <Name> (835)
Ketorolac

>  <Synonyms> (835)
N/A

>  <Target> (835)
COX

>  <Form> (835)
Free Base

>  <CAS> (835)
74103-07-4

>  <URL> (835)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
PF-2341066.cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (836)
839

>  <Formula> (836)
C21H22Cl2FN5O

>  <MolWeight> (836)
450.3366832

>  <Cat> (836)
S1068

>  <Name> (836)
Crizotinib (PF-02341066)

>  <Synonyms> (836)
N/A 

>  <Target> (836)
c-Met, ALK

>  <Form> (836)
Free Base

>  <CAS> (836)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (836)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/09292410502D

 41 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (837)
840

>  <Formula> (837)
C29H36N6O6

>  <MolWeight> (837)
564.63274

>  <Cat> (837)
S2229

>  <Name> (837)
Eltrombopag olamine

>  <Synonyms> (837)
SB-497115-GR, SB497115

>  <Target> (837)
Thrombin

>  <Form> (837)
diolamine

>  <CAS> (837)
496775-62-3

>  <URL> (837)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (838)
841

>  <Formula> (838)
C25H22N4O4

>  <MolWeight> (838)
442.46658

>  <Cat> (838)
S4502

>  <Name> (838)
Eltrombopag

>  <Synonyms> (838)
N/A

>  <Target> (838)
Thrombin

>  <Form> (838)
Free Base

>  <CAS> (838)
496775-61-2

>  <URL> (838)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (839)
842

>  <Formula> (839)
C30H30CaO8

>  <MolWeight> (839)
558.6324

>  <Cat> (839)
S3027

>  <Name> (839)
Fenoprofen calcium hydrate

>  <Synonyms> (839)
N/A

>  <Target> (839)
Immunology & Inflammation related

>  <Form> (839)
Calcium dihydrate salt

>  <CAS> (839)
71720-56-4

>  <URL> (839)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (840)
843

>  <Formula> (840)
C20H16Cl3N3O4S

>  <MolWeight> (840)
500.78274

>  <Cat> (840)
S3161

>  <Name> (840)
Sertaconazole nitrate

>  <Synonyms> (840)
FI-7045

>  <Target> (840)
Antifection

>  <Form> (840)
Nitrate

>  <CAS> (840)
99592-39-9

>  <URL> (840)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (841)
844

>  <Formula> (841)
C27H27FN8O3

>  <MolWeight> (841)
530.5534832

>  <Cat> (841)
S1056

>  <Name> (841)
AC480 (BMS-599626)

>  <Synonyms> (841)
N/A

>  <Target> (841)
HER2

>  <Form> (841)
Free Base

>  <CAS> (841)
714971-09-2

>  <URL> (841)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (842)
845

>  <Formula> (842)
C5H6N4OS

>  <MolWeight> (842)
170.19234

>  <Cat> (842)
S4504

>  <Name> (842)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (842)
N/A

>  <Target> (842)
DNA/RNA Synthesis

>  <Form> (842)
Monohydrate

>  <CAS> (842)
6112-76-1

>  <URL> (842)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (843)
846

>  <Formula> (843)
C22H18Cl2N8

>  <MolWeight> (843)
465.33792

>  <Cat> (843)
S1263

>  <Name> (843)
CHIR-99021 (CT99021)

>  <Synonyms> (843)
N/A

>  <Target> (843)
GSK-3

>  <Form> (843)
Free Base

>  <CAS> (843)
252917-06-9

>  <URL> (843)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/09292410502D

 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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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (844)
847

>  <Formula> (844)
C21H20ClNO5

>  <MolWeight> (844)
401.8402

>  <Cat> (844)
S1230

>  <Name> (844)
Flavopiridol (Alvocidib)

>  <Synonyms> (844)
NSC 649890 HCl,HMR-1275

>  <Target> (844)
CDK

>  <Form> (844)
Free Base

>  <CAS> (844)
146426-40-6

>  <URL> (844)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Chloroxylenol.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (845)
848

>  <Formula> (845)
C8H9ClO

>  <MolWeight> (845)
156.60946

>  <Cat> (845)
S4518

>  <Name> (845)
Chloroxylenol

>  <Synonyms> (845)
N/A

>  <Target> (845)
Antifection

>  <Form> (845)
Free Base

>  <CAS> (845)
88-04-0

>  <URL> (845)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (846)
849

>  <Formula> (846)
C16H16N5NaO7S2

>  <MolWeight> (846)
477.44731

>  <Cat> (846)
S4517

>  <Name> (846)
Cefotaxime sodium

>  <Synonyms> (846)
N/A

>  <Target> (846)
Antifection

>  <Form> (846)
Sodium Salt

>  <CAS> (846)
64485-93-4

>  <URL> (846)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    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 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    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 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
    3.6373    2.1000    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
    4.8497    0.0000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    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  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
 13 14  2  0  0  0  0
 14  9  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
M  END
>  <Mol_ID> (847)
850

>  <Formula> (847)
C12H11N5

>  <MolWeight> (847)
225.24924

>  <Cat> (847)
S4511

>  <Name> (847)
6-Benzylaminopurine

>  <Synonyms> (847)
N/A

>  <Target> (847)
Others

>  <Form> (847)
Free Base

>  <CAS> (847)
1214-39-7

>  <URL> (847)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    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  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (848)
851

>  <Formula> (848)
C17H15ClO4

>  <MolWeight> (848)
318.7516

>  <Cat> (848)
S4527

>  <Name> (848)
Fenofibric acid

>  <Synonyms> (848)
NSC 281318, Trilipix, FNF acid

>  <Form> (848)
Free Base

>  <CAS> (848)
42017-89-0

>  <URL> (848)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    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  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
 10 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
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (849)
852

>  <Formula> (849)
C16H14O3

>  <MolWeight> (849)
254.28056

>  <Cat> (849)
S4526

>  <Name> (849)
Fenbufen

>  <Synonyms> (849)
Lederfen, CL-82204

>  <Target> (849)
COX

>  <Form> (849)
Free Base

>  <CAS> (849)
36330-85-5

>  <URL> (849)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/09292410502D

 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
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (850)
853

>  <Formula> (850)
C23H36N4O10S2

>  <MolWeight> (850)
592.68274

>  <Cat> (850)
S4007

>  <Name> (850)
Pentamidine isethionate

>  <Synonyms> (850)
N/A

>  <Target> (850)
Others

>  <Form> (850)
Free Base

>  <CAS> (850)
140-64-7

>  <URL> (850)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (851)
854

>  <Formula> (851)
C17H18N3NaO3S

>  <MolWeight> (851)
367.39789

>  <Cat> (851)
S2233

>  <Name> (851)
Esomeprazole sodium

>  <Synonyms> (851)
N/A

>  <Target> (851)
ATPase

>  <Form> (851)
Sodium salt

>  <CAS> (851)
161796-78-7

>  <URL> (851)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/09292410502D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  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
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  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
 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  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  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (852)
855

>  <Formula> (852)
C34H36MgN6O6S2

>  <MolWeight> (852)
713.12124

>  <Cat> (852)
S1743

>  <Name> (852)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (852)
N/A

>  <Target> (852)
Proton Pump

>  <Form> (852)
Magnesium salt

>  <CAS> (852)
161973-10-0

>  <URL> (852)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
i-Inositol.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  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    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    2.4249    0.0000    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
    4.8497    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  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
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (853)
856

>  <Formula> (853)
C6H12O6

>  <MolWeight> (853)
180.15588

>  <Cat> (853)
S4530

>  <Name> (853)
i-Inositol

>  <Synonyms> (853)
myo-inositol

>  <Target> (853)
Others

>  <Form> (853)
Free Base

>  <CAS> (853)
87-89-8

>  <URL> (853)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Furazolidone.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (854)
857

>  <Formula> (854)
C8H7N3O5

>  <MolWeight> (854)
225.15828

>  <Cat> (854)
S4528

>  <Name> (854)
Furazolidone

>  <Synonyms> (854)
N/A

>  <Target> (854)
Antifection

>  <Form> (854)
Free Base

>  <CAS> (854)
67-45-8

>  <URL> (854)
http://www.selleckchem.com/products/furazolidone.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    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  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
  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (855)
858

>  <Formula> (855)
C11H13N3O

>  <MolWeight> (855)
203.24042

>  <Cat> (855)
S4509

>  <Name> (855)
4-Aminoantipyrine

>  <Synonyms> (855)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (855)
Orhers

>  <Form> (855)
Free Base

>  <CAS> (855)
30505

>  <URL> (855)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Ethylparaben.cdx
csChFnd80/09292410502D

 12 12  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 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
    2.4249    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
    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 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
    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
  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> (856)
859

>  <Formula> (856)
C9H10O3

>  <MolWeight> (856)
166.1739

>  <Cat> (856)
S4525

>  <Name> (856)
Ethylparaben

>  <Synonyms> (856)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (856)
Antifection

>  <Form> (856)
Free Base

>  <CAS> (856)
120-47-8

>  <URL> (856)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Nitrofurantoin.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    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
  3  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
  5  6  1  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (857)
860

>  <Formula> (857)
C8H6N4O5

>  <MolWeight> (857)
238.15704

>  <Cat> (857)
S4536

>  <Name> (857)
Nitrofurantoin

>  <Synonyms> (857)
Macrodantin, Furadantine, Furadonine

>  <Target> (857)
Antifection

>  <Form> (857)
Free Base

>  <CAS> (857)
67-20-9

>  <URL> (857)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  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
    4.8497    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
    2.4249    4.2000    0.0000 O   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
    4.8497    0.0000    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    4.2000    0.0000 O   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
    0.0000    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  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (858)
861

>  <Formula> (858)
C8H8O4

>  <MolWeight> (858)
168.14672

>  <Cat> (858)
S4522

>  <Name> (858)
Dehydroacetic acid

>  <Synonyms> (858)
Biocide 470F, Methylacetopyronone

>  <Target> (858)
Antifection

>  <Form> (858)
Free Base

>  <CAS> (858)
520-45-6

>  <URL> (858)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    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  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
    7.2746    0.0000    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
    3.6373    0.7000    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
    3.6373    2.1000    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
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  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
   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 O   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  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
  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
  7 10  2  0  0  0  0
  8 11  1  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
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (859)
862

>  <Formula> (859)
C12H17NO3

>  <MolWeight> (859)
223.26828

>  <Cat> (859)
S4554

>  <Name> (859)
Bucetin

>  <Synonyms> (859)
N/A

>  <Target> (859)
Others

>  <Form> (859)
Free Base

>  <CAS> (859)
1083-57-4

>  <URL> (859)
http://www.selleckchem.com/products/bucetin.html

$$$$
Bithionol.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    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
  3  6  2  0  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (860)
863

>  <Formula> (860)
C12H6Cl4O2S

>  <MolWeight> (860)
356.05184

>  <Cat> (860)
S4552

>  <Name> (860)
Bithionol

>  <Synonyms> (860)
Actamer

>  <Target> (860)
cAMP

>  <Form> (860)
Free Base

>  <CAS> (860)
97-18-7

>  <URL> (860)
http://www.selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/09292410502D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (861)
864

>  <Formula> (861)
CH7ClN4

>  <MolWeight> (861)
110.54608

>  <Cat> (861)
S4548

>  <Name> (861)
Aminoguanidine (hydrochloride)

>  <Synonyms> (861)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (861)
Others

>  <Form> (861)
hydrochloride

>  <CAS> (861)
1937-19-5

>  <URL> (861)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/09292410502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    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  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  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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (862)
865

>  <Formula> (862)
C16H29N3O8

>  <MolWeight> (862)
391.41676

>  <Cat> (862)
S4564

>  <Name> (862)
Diethylcarbamazine (citrate)

>  <Synonyms> (862)
N/A

>  <Target> (862)
Antifection

>  <Form> (862)
Free Base

>  <CAS> (862)
1642-54-2

>  <URL> (862)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    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  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
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (863)
866

>  <Formula> (863)
C14H8O4

>  <MolWeight> (863)
240.21092

>  <Cat> (863)
S4561

>  <Name> (863)
Danthron

>  <Synonyms> (863)
chrysazin, Antrapurol

>  <Target> (863)
Others

>  <Form> (863)
Free Base

>  <CAS> (863)
117-10-2

>  <URL> (863)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  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
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (864)
867

>  <Formula> (864)
C16H14F2N3NaO4S

>  <MolWeight> (864)
405.3516364

>  <Cat> (864)
S4538

>  <Name> (864)
Pantoprazole sodium

>  <Synonyms> (864)
SKF96022 sodium, BY-1023 sodium

>  <Target> (864)
Proton Pump

>  <Form> (864)
Free Base

>  <CAS> (864)
138786-67-1

>  <URL> (864)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    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    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   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  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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (865)
868

>  <Formula> (865)
C7H6O3

>  <MolWeight> (865)
138.12074

>  <Cat> (865)
S4539

>  <Name> (865)
Salicylic acid

>  <Synonyms> (865)
2-Hydroxybenzoic acid

>  <Target> (865)
COX

>  <Form> (865)
Free Base

>  <CAS> (865)
69-72-7

>  <URL> (865)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/09292410502D

 21 22  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
    6.0622    1.4000    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
    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
    7.2746    2.1000    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    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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    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
    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  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
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    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
  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (866)
869

>  <Formula> (866)
C16H18ClN3S

>  <MolWeight> (866)
319.85222

>  <Cat> (866)
S4535

>  <Name> (866)
Methylene Blue

>  <Synonyms> (866)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (866)
Others

>  <Form> (866)
Free Base

>  <CAS> (866)
61-73-4

>  <URL> (866)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
Idramantone.cdx
csChFnd80/09292410502D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  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
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (867)
870

>  <Formula> (867)
C10H14O2

>  <MolWeight> (867)
166.21696

>  <Cat> (867)
S4529

>  <Name> (867)
Idramantone

>  <Synonyms> (867)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (867)
Immunology & Inflammation related

>  <Form> (867)
Free Base

>  <CAS> (867)
20098-14-0

>  <URL> (867)
http://www.selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    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  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (868)
871

>  <Formula> (868)
C8H5NO3

>  <MolWeight> (868)
163.1302

>  <Cat> (868)
S4555

>  <Name> (868)
Carsalam

>  <Synonyms> (868)
Carbonylsalicylamide

>  <Target> (868)
Antifection

>  <Form> (868)
Free Base

>  <CAS> (868)
2037-95-8

>  <URL> (868)
http://www.selleckchem.com/products/carsalam.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/09292410502D

 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> (869)
872

>  <Formula> (869)
C12H18O2

>  <MolWeight> (869)
194.27012

>  <Cat> (869)
S4571

>  <Name> (869)
Hexylresorcinol

>  <Synonyms> (869)
4-Hexylresorcinol

>  <Target> (869)
Tyrosinase

>  <Form> (869)
Free Base

>  <CAS> (869)
136-77-6

>  <URL> (869)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/09292410502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (870)
873

>  <Formula> (870)
C9H5I2NO

>  <MolWeight> (870)
396.95104

>  <Cat> (870)
S4565

>  <Name> (870)
Diiodohydroxyquinoline

>  <Synonyms> (870)
Iodoquinol

>  <Target> (870)
Antifection

>  <Form> (870)
Free Base

>  <CAS> (870)
83-73-8

>  <URL> (870)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  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
    0.0000    2.1000    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
    4.8497    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  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (871)
874

>  <Formula> (871)
C9H6ClNO

>  <MolWeight> (871)
179.60304

>  <Cat> (871)
S4559

>  <Name> (871)
Cloxiquine

>  <Synonyms> (871)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (871)
Antifection

>  <Form> (871)
Free Base

>  <CAS> (871)
130-16-5

>  <URL> (871)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
S4553 Bronopol.cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    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  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
M  END
>  <Mol_ID> (872)
875

>  <Formula> (872)
C3H6BrNO4

>  <MolWeight> (872)
199.98804

>  <Cat> (872)
S4553

>  <Name> (872)
Bronopol

>  <Synonyms> (872)
N/A

>  <Target> (872)
Antifection

>  <Form> (872)
Free Base

>  <CAS> (872)
52-51-7

>  <URL> (872)
http://www.selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (873)
876

>  <Formula> (873)
C10H16O

>  <MolWeight> (873)
152.23344

>  <Cat> (873)
S4516

>  <Name> (873)
(+)-Camphor

>  <Synonyms> (873)
N/A

>  <Target> (873)
TRPV

>  <Form> (873)
Free Base

>  <CAS> (873)
464-49-3

>  <URL> (873)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  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  1  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  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
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (874)
877

>  <Formula> (874)
C16H15N2NaO6S2

>  <MolWeight> (874)
418.41987

>  <Cat> (874)
S4594

>  <Name> (874)
Cephalothin

>  <Synonyms> (874)
Cefalotin

>  <Target> (874)
Antifection

>  <Form> (874)
Free Base

>  <CAS> (874)
58-71-9

>  <URL> (874)
http://www.selleckchem.com/products/cephalothin.html

$$$$
Terpin (hydrate).cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.1758    1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1761    3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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  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 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
>  <Mol_ID> (875)
878

>  <Formula> (875)
C10H22O3

>  <MolWeight> (875)
190.27988

>  <Cat> (875)
S4577

>  <Name> (875)
Terpin (hydrate)

>  <Synonyms> (875)
N/A

>  <Target> (875)
Others

>  <Form> (875)
hydrate

>  <CAS> (875)
201256

>  <URL> (875)
http://www.selleckchem.com/products/terpin-hydrate.html

$$$$
S4596 Cefixime.cdx
csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (876)
879

>  <Formula> (876)
C16H15N5O7S2

>  <MolWeight> (876)
453.4496

>  <Cat> (876)
S4596

>  <Name> (876)
Cefixime

>  <Synonyms> (876)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (876)
Antifection

>  <Form> (876)
Free Base

>  <CAS> (876)
79350-37-1

>  <URL> (876)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (877)
880

>  <Formula> (877)
C14H13N8NaO4S3

>  <MolWeight> (877)
476.48899

>  <Cat> (877)
S4595

>  <Name> (877)
Cefazolin Sodium

>  <Synonyms> (877)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (877)
Antifection

>  <Form> (877)
Sodium Salt

>  <CAS> (877)
27164-46-1

>  <URL> (877)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  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
    0.0000    2.1000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (878)
881

>  <Formula> (878)
C9H6N2O3

>  <MolWeight> (878)
190.15554

>  <Cat> (878)
S4591

>  <Name> (878)
Nitroxoline

>  <Synonyms> (878)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (878)
Topoisomerase

>  <Form> (878)
Free Base

>  <CAS> (878)
4008-48-4

>  <URL> (878)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    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
    0.0000    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (879)
882

>  <Formula> (879)
C9H10ClNO2

>  <MolWeight> (879)
199.6342

>  <Cat> (879)
S4586

>  <Name> (879)
4-Chloro-DL-phenylalanine

>  <Synonyms> (879)
Fenclonine, PCPA, CP-10188

>  <Target> (879)
Hydroxylase

>  <Form> (879)
Free Base

>  <CAS> (879)
7424-00-2

>  <URL> (879)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  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
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  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
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
M  END
>  <Mol_ID> (880)
883

>  <Formula> (880)
C13H13N3O5S2

>  <MolWeight> (880)
355.38942

>  <Cat> (880)
S4585

>  <Name> (880)
Succinylsulfathiazole

>  <Synonyms> (880)
Succinylsulphathiazole

>  <Target> (880)
Antifection

>  <Form> (880)
Free Base

>  <CAS> (880)
116-43-8

>  <URL> (880)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    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
 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> (881)
884

>  <Formula> (881)
C11H14O3

>  <MolWeight> (881)
194.22706

>  <Cat> (881)
S4584

>  <Name> (881)
Butylparaben

>  <Synonyms> (881)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (881)
Antifection

>  <Form> (881)
Free Base

>  <CAS> (881)
94-26-8

>  <URL> (881)
http://www.selleckchem.com/products/butylparaben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/09292410502D

 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> (882)
885

>  <Formula> (882)
C13H12N2O3S

>  <MolWeight> (882)
276.31098

>  <Cat> (882)
S4576

>  <Name> (882)
Sulfabenzamide

>  <Synonyms> (882)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (882)
Antifection

>  <Form> (882)
Free Base

>  <CAS> (882)
127-71-9

>  <URL> (882)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/09292410502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 16 17  2  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
 20 21  1  0  0  0  0
 20 24  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (883)
886

>  <Formula> (883)
C16H15N4NaO8S

>  <MolWeight> (883)
446.36707

>  <Cat> (883)
S4620

>  <Name> (883)
Cefuroxime sodium

>  <Synonyms> (883)
N/A

>  <Target> (883)
Antifection

>  <Form> (883)
Sodium Salt

>  <CAS> (883)
56238-63-2

>  <URL> (883)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$

csChFnd80/09292410502D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    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  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  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
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  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 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (884)
887

>  <Formula> (884)
C20H28Cl3N3O3

>  <MolWeight> (884)
464.81362

>  <Cat> (884)
S4589

>  <Name> (884)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (884)
N/A

>  <Target> (884)
Transferase,Histone

>  <Form> (884)
dihydrochloride dihydrate

>  <CAS> (884)
6398-98-7

>  <URL> (884)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (885)
888

>  <Formula> (885)
C19H21N3O

>  <MolWeight> (885)
307.38954

>  <Cat> (885)
S4625

>  <Name> (885)
Alcaftadine

>  <Synonyms> (885)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (885)
Histamine Receptor

>  <Form> (885)
Free Base

>  <CAS> (885)
147084-10-4

>  <URL> (885)
http://www.selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    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  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
  5 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  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (886)
889

>  <Formula> (886)
C8H7ClN2O2S

>  <MolWeight> (886)
230.67138

>  <Cat> (886)
S4630

>  <Name> (886)
Diazoxide

>  <Synonyms> (886)
Sch-6783, SRG-95213, Proglycem

>  <Target> (886)
Potassium Channel

>  <Form> (886)
Free Base

>  <CAS> (886)
364-98-7

>  <URL> (886)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    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
  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
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  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 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (887)
890

>  <Formula> (887)
C23H21ClO3

>  <MolWeight> (887)
380.86404

>  <Cat> (887)
S4629

>  <Name> (887)
Chlorotrianisene

>  <Synonyms> (887)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (887)
Estrogen/progestogen Receptor

>  <Form> (887)
Free Base

>  <CAS> (887)
569-57-3

>  <URL> (887)
http://www.selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    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  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 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 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  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (888)
891

>  <Formula> (888)
C23H20N2O3S

>  <MolWeight> (888)
404.4815

>  <Cat> (888)
S4628

>  <Name> (888)
(+/-)-Sulfinpyrazone

>  <Synonyms> (888)
G-28315, NSC 75925

>  <Target> (888)
COX

>  <Form> (888)
Free Base

>  <CAS> (888)
57-96-5

>  <URL> (888)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/09292410502D

 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
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  4  9  1  0  0  0  0
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  8 16  1  0  0  0  0
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 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> (889)
892

>  <Formula> (889)
C21H22ClNR

>  <MolWeight> (889)
323.85908

>  <Cat> (889)
S4635

>  <Name> (889)
Cyproheptadine hydrochloride

>  <Synonyms> (889)
Periactin hydrochloride, Peritol

>  <Target> (889)
5-HT Receptor

>  <Form> (889)
Hydrochloride Sesquihydrate

>  <CAS> (889)
41354-29-4

>  <URL> (889)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4612 Dapson.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   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
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  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
M  END
>  <Mol_ID> (890)
893

>  <Formula> (890)
C12H12N2O2S

>  <MolWeight> (890)
248.30088

>  <Cat> (890)
S4612

>  <Name> (890)
Dapson

>  <Synonyms> (890)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (890)
Antifection

>  <Form> (890)
Free Base

>  <CAS> (890)
80-08-0

>  <URL> (890)
http://www.selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/09292410502D

 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
 16 20  2  0  0  0  0
 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> (891)
894

>  <Formula> (891)
C16H13N3O3

>  <MolWeight> (891)
295.29272

>  <Cat> (891)
S4610

>  <Name> (891)
Mebendazole

>  <Synonyms> (891)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (891)
Antifection

>  <Form> (891)
Free Base

>  <CAS> (891)
31431-39-7

>  <URL> (891)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   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  1  0  0  0  0
  6  7  1  1  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 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
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  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
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (892)
895

>  <Formula> (892)
C18H20FN3O4R

>  <MolWeight> (892)
361.3675032

>  <Cat> (892)
S4604

>  <Name> (892)
Levofloxacin hydrate

>  <Synonyms> (892)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (892)
Topoisomerase

>  <Form> (892)
hydrate

>  <CAS> (892)
138199-71-0

>  <URL> (892)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    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    2.1000    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
    1.2124    3.5000    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
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    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    4.2000    0.0000 O   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    1.4000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (893)
896

>  <Formula> (893)
C7H6O5

>  <MolWeight> (893)
170.11954

>  <Cat> (893)
S4603

>  <Name> (893)
Gallic acid

>  <Synonyms> (893)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (893)
ROS

>  <Form> (893)
Free Base

>  <CAS> (893)
149-91-7

>  <URL> (893)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/09292410502D

 18 19  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 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
    3.6373    4.2000    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    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
    2.4249    0.7000    0.0000 F   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
    7.2746    2.1000    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
    1.2124    4.2000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   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
    9.6995    2.1000    0.0000 O   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
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  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (894)
897

>  <Formula> (894)
C13H8F2O3

>  <MolWeight> (894)
250.1976264

>  <Cat> (894)
S4609

>  <Name> (894)
Diflunisal

>  <Synonyms> (894)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (894)
COX

>  <Form> (894)
Free Base

>  <CAS> (894)
22494-42-4

>  <URL> (894)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/09292410502D

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 13  5  1  0  0  0  0
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 14  8  2  0  0  0  0
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 15  9  2  0  0  0  0
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M  END
>  <Mol_ID> (895)
898

>  <Formula> (895)
C19H18N2O4S

>  <MolWeight> (895)
370.42222

>  <Cat> (895)
S4656

>  <Name> (895)
Parecoxib

>  <Synonyms> (895)
SC-69124, Valus-P, Vorth-P

>  <Target> (895)
COX

>  <Form> (895)
Free Base

>  <CAS> (895)
198470-84-7

>  <URL> (895)
http://www.selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (896)
899

>  <Formula> (896)
C32H35ClN18O10S6

>  <MolWeight> (896)
1059.5779

>  <Cat> (896)
S4647

>  <Name> (896)
Cefmenoxime hydrochloride

>  <Synonyms> (896)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (896)
Antifection

>  <Form> (896)
hydrochloride

>  <CAS> (896)
75738-58-8

>  <URL> (896)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/09292410502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (897)
900

>  <Formula> (897)
C21H28BrNO3

>  <MolWeight> (897)
422.35592

>  <Cat> (897)
S4623

>  <Name> (897)
Methylbenactyzine Bromide

>  <Synonyms> (897)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (897)
AChR

>  <Form> (897)
bromide 

>  <CAS> (897)
3166-62-9

>  <URL> (897)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/09292410502D

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   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> (898)
901

>  <Formula> (898)
C17H16FN6O6P

>  <MolWeight> (898)
450.3177042

>  <Cat> (898)
S4641

>  <Name> (898)
Tedizolid Phosphate

>  <Synonyms> (898)
TR-701FA

>  <Target> (898)
Antifection

>  <Form> (898)
Free Base

>  <CAS> (898)
856867-55-5

>  <URL> (898)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    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
  2  7  2  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (899)
902

>  <Formula> (899)
C10H9N4NaO2S

>  <MolWeight> (899)
272.25883

>  <Cat> (899)
S4634

>  <Name> (899)
Sodium sulfadiazine

>  <Synonyms> (899)
Sulfadiazin-natrium

>  <Target> (899)
Antifection

>  <Form> (899)
Sodium salt

>  <CAS> (899)
547-32-0

>  <URL> (899)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/09292410502D

  5  4  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
    2.4249    0.0000    0.0000 N   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 O   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
  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
M  END
>  <Mol_ID> (900)
903

>  <Formula> (900)
C2H5NO2

>  <MolWeight> (900)
75.0666

>  <Cat> (900)
S4602

>  <Name> (900)
Acetohydroxamic acid

>  <Synonyms> (900)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (900)
Antifection

>  <Form> (900)
Free Base

>  <CAS> (900)
546-88-3

>  <URL> (900)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    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
  3  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (901)
904

>  <Formula> (901)
C12H7Cl3O2

>  <MolWeight> (901)
289.54178

>  <Cat> (901)
S4541

>  <Name> (901)
Triclosan

>  <Synonyms> (901)
Irgasan, Cloxifenolum

>  <Target> (901)
Antifection

>  <Form> (901)
Free Base

>  <CAS> (901)
3380-34-5

>  <URL> (901)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/09292410502D

 13 12  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
    2.4249    0.0000    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
    1.2124    2.1000    0.0000 O   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
    7.2746    0.0000    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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  2  0  0  0  0
  2  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (902)
905

>  <Formula> (902)
C9H16O4

>  <MolWeight> (902)
188.22094

>  <Cat> (902)
S4550

>  <Name> (902)
Azelaic acid

>  <Synonyms> (902)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (902)
Antifection

>  <Form> (902)
Free Base

>  <CAS> (902)
123-99-9

>  <URL> (902)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$

csChFnd80/09292410502D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    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
  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  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  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (903)
906

>  <Formula> (903)
C20H29N2NaO11S

>  <MolWeight> (903)
528.50583

>  <Cat> (903)
S4666

>  <Name> (903)
Sivelestat sodium tetrahydrate

>  <Synonyms> (903)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (903)
Serine Protease

>  <Form> (903)
Sodium salt tetrahydrate

>  <CAS> (903)
201677-61-4

>  <URL> (903)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   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 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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  0  0  0  0
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 15  5  1  0  0  0  0
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M  END
>  <Mol_ID> (904)
907

>  <Formula> (904)
C18H15ClN2O2S

>  <MolWeight> (904)
358.8419

>  <Cat> (904)
S4651

>  <Name> (904)
Etoricoxib

>  <Synonyms> (904)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (904)
COX

>  <Form> (904)
Free  Base

>  <CAS> (904)
202409-33-4

>  <URL> (904)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (905)
908

>  <Formula> (905)
C32H44O7

>  <MolWeight> (905)
540.68756

>  <Cat> (905)
S4646

>  <Name> (905)
Ciclesonide

>  <Synonyms> (905)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (905)
Others

>  <Form> (905)
Free Base

>  <CAS> (905)
126544-47-6

>  <URL> (905)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (906)
909

>  <Formula> (906)
C22H34N6O16S4

>  <MolWeight> (906)
766.79596

>  <Cat> (906)
S4515

>  <Name> (906)
Ademetionine disulfate tosylate 

>  <Synonyms> (906)
N/A

>  <Target> (906)
Others

>  <Form> (906)
Disulfate tosylate

>  <CAS> (906)
97540-22-2

>  <URL> (906)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/09292410502D

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 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (907)
910

>  <Formula> (907)
C15H18O3

>  <MolWeight> (907)
246.30162

>  <Cat> (907)
S4682

>  <Name> (907)
Loxoprofen

>  <Synonyms> (907)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (907)
COX

>  <Form> (907)
Free Base

>  <CAS> (907)
68767-14-6

>  <URL> (907)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  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
  8 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  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
 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
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (908)
911

>  <Formula> (908)
C18H20N3NaO3S

>  <MolWeight> (908)
381.42447

>  <Cat> (908)
S4665

>  <Name> (908)
Rebeprazole sodium

>  <Synonyms> (908)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (908)
Proton Pump

>  <Form> (908)
sodium salt

>  <CAS> (908)
117976-90-6

>  <URL> (908)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/09292410502D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  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 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (909)
912

>  <Formula> (909)
C31H47NaO6

>  <MolWeight> (909)
538.69105

>  <Cat> (909)
S4663

>  <Name> (909)
Fusidate Sodium

>  <Synonyms> (909)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (909)
Antifection

>  <Form> (909)
sodium salt

>  <CAS> (909)
751-94-0

>  <URL> (909)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/09292410502D

 13 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
    3.6373    3.5000    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
    4.8497    1.4000    0.0000 N   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
    4.8497    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
    2.4249    0.0000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  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
    0.0000    1.4000    0.0000 I   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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (910)
913

>  <Formula> (910)
C9H5ClINO

>  <MolWeight> (910)
305.49957

>  <Cat> (910)
S4601

>  <Name> (910)
Clioquinol

>  <Synonyms> (910)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (910)
Antifection

>  <Form> (910)
Free Base

>  <CAS> (910)
130-26-7

>  <URL> (910)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (911)
914

>  <Formula> (911)
C14H9ClF3NO2

>  <MolWeight> (911)
315.6749696

>  <Cat> (911)
S4685

>  <Name> (911)
Efavirenz

>  <Synonyms> (911)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (911)
Reverse Transcriptase

>  <Form> (911)
Free Base

>  <CAS> (911)
154598-52-4

>  <URL> (911)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/09292410502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    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> (912)
915

>  <Formula> (912)
C20H23ClN2O5

>  <MolWeight> (912)
406.86002

>  <Cat> (912)
S4696

>  <Name> (912)
arbinoxaMine Maleate

>  <Synonyms> (912)
N/A

>  <Target> (912)
Histamine Receptor

>  <Form> (912)
maleate

>  <CAS> (912)
3505-38-2

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/09292410502D

 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
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    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
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    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
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    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
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M  END
>  <Mol_ID> (913)
916

>  <Formula> (913)
C14H23ClN2O

>  <MolWeight> (913)
270.79822

>  <Cat> (913)
S4667

>  <Name> (913)
Lidocaine hydrochloride

>  <Synonyms> (913)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (913)
Others

>  <Form> (913)
hydrochloride

>  <CAS> (913)
73-78-9

>  <URL> (913)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/09292410502D

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 48 50  1  0  0  0  0
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M  END
>  <Mol_ID> (914)
917

>  <Formula> (914)
C38H52N6O7

>  <MolWeight> (914)
704.85548

>  <Cat> (914)
S4662

>  <Name> (914)
Atazanavir

>  <Synonyms> (914)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (914)
HIV Protease

>  <Form> (914)
Free Base

>  <CAS> (914)
198904-31-3

>  <URL> (914)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
Tazobactam.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  1  0  0  0
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M  END
>  <Mol_ID> (915)
918

>  <Formula> (915)
C10H12N4O5S

>  <MolWeight> (915)
300.29108

>  <Cat> (915)
S3077

>  <Name> (915)
Tazobactam

>  <Synonyms> (915)
N/A

>  <Target> (915)
Antifection

>  <Form> (915)
Free Base

>  <CAS> (915)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (915)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4686 Escin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (916)
919

>  <Formula> (916)
C55H86O24

>  <MolWeight> (916)
1131.25694

>  <Cat> (916)
S4690

>  <Name> (916)
Escin

>  <Synonyms> (916)
Aescin

>  <Target> (916)
Immunology & Inflammation related

>  <Form> (916)
Free Base

>  <CAS> (916)
6805-41-0

>  <URL> (916)
http://www.selleckchem.com/products/escin.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (917)
920

>  <Formula> (917)
C26H28N2

>  <MolWeight> (917)
368.51392

>  <Cat> (917)
S4727

>  <Name> (917)
Cinnarizine

>  <Synonyms> (917)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (917)
Calcium Channel

>  <Form> (917)
Free Base

>  <CAS> (917)
298-57-7

>  <URL> (917)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/09292410502D

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 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 46 47  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 52  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
 53 57  1  0  0  0  0
 54 59  2  0  0  0  0
 54 60  2  0  0  0  0
 54 61  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (918)
921

>  <Formula> (918)
C34H24N6Na4O14S4

>  <MolWeight> (918)
960.80524

>  <Cat> (918)
S4716

>  <Name> (918)
Evans Blue

>  <Synonyms> (918)
Direct Blue 53

>  <Target> (918)
GluR

>  <Form> (918)
sodium salt

>  <CAS> (918)
314-13-6

>  <URL> (918)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
csChFnd80/09292410502D

 13 14  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    0.0000    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
    2.4249    2.8000    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
    1.2124    0.7000    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
    1.2124    2.1000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (919)
922

>  <Formula> (919)
C9H6O4

>  <MolWeight> (919)
178.14154

>  <Cat> (919)
S4711

>  <Name> (919)
Esculetin

>  <Synonyms> (919)
Cichorigenin|Aesculetin

>  <Target> (919)
Others

>  <Form> (919)
Free Base

>  <CAS> (919)
305-01-1

>  <URL> (919)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    1.4000    0.0000 N   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
    3.6373    4.2000    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
    4.8497    2.1000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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 O   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
  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  2  0  0  0  0
  5  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  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (920)
923

>  <Formula> (920)
C10H7NO3

>  <MolWeight> (920)
189.16748

>  <Cat> (920)
S4719

>  <Name> (920)
Kynurenic acid

>  <Synonyms> (920)
Quinurenic acid|Kynurenate

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <CAS> (920)
492-27-3

>  <URL> (920)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/09292410502D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
 12 14  2  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
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (921)
924

>  <Formula> (921)
C17H14N2

>  <MolWeight> (921)
246.30646

>  <Cat> (921)
S4728

>  <Name> (921)
3,3'-Diindolylmethane

>  <Synonyms> (921)
DIM

>  <Target> (921)
Others

>  <Form> (921)
Free Base

>  <CAS> (921)
24962

>  <URL> (921)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/09292410502D

 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> (922)
925

>  <Formula> (922)
C18H37NO2

>  <MolWeight> (922)
299.49188

>  <Cat> (922)
S4708

>  <Name> (922)
Palmitoylethanolamide

>  <Synonyms> (922)
Palmidrol|N-palmitoylethanolamine

>  <Target> (922)
PPAR

>  <Form> (922)
Free Base

>  <CAS> (922)
544-31-0

>  <URL> (922)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    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  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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (923)
926

>  <Formula> (923)
C10H20O

>  <MolWeight> (923)
156.2652

>  <Cat> (923)
S4714

>  <Name> (923)
(-)-Menthol

>  <Synonyms> (923)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <CAS> (923)
2216-51-5

>  <URL> (923)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/09292410502D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    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
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    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
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    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
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 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  2  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
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (924)
927

>  <Formula> (924)
C23H30O3

>  <MolWeight> (924)
354.4825

>  <Cat> (924)
S4699

>  <Name> (924)
Etretinate

>  <Synonyms> (924)
N/A

>  <Target> (924)
Retinoid Receptor

>  <Form> (924)
Free Base

>  <CAS> (924)
54350-48-0

>  <URL> (924)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    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
   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   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
    2.4249    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
    0.0000    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  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
  7 10  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (925)
928

>  <Formula> (925)
C12H24O2

>  <MolWeight> (925)
200.31776

>  <Cat> (925)
S4726

>  <Name> (925)
Lauric Acid

>  <Synonyms> (925)
N/A

>  <Target> (925)
Others

>  <Form> (925)
Free Base

>  <CAS> (925)
143-07-7

>  <URL> (925)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   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
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (926)
929

>  <Formula> (926)
C6H12O5

>  <MolWeight> (926)
164.15648

>  <Cat> (926)
S4701

>  <Name> (926)
2-Deoxy-D-glucose

>  <Synonyms> (926)
2-deoxyglucose, NSC 15193

>  <Target> (926)
Others

>  <Form> (926)
Free Base

>  <CAS> (926)
154-17-6

>  <URL> (926)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  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
    6.0622    5.6000    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    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
    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
    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
    3.6373    5.6000    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
    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
    2.4249    6.3000    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
   10.9119    1.4000    0.0000 O   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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (927)
930

>  <Formula> (927)
C15H14O6

>  <MolWeight> (927)
290.26806

>  <Cat> (927)
S4723

>  <Name> (927)
(-)Epicatechin

>  <Synonyms> (927)
L-Epicatechin, (-)-Epicatechol

>  <Target> (927)
Others

>  <Form> (927)
Free Base

>  <CAS> (927)
490-46-0

>  <URL> (927)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/09292410502D

 27 30  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
    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
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    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  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 23  1  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  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (928)
931

>  <Formula> (928)
C21H26ClN3OS

>  <MolWeight> (928)
403.96864

>  <Cat> (928)
S4731

>  <Name> (928)
Perphenazine

>  <Synonyms> (928)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (928)
Dopamine Receptor

>  <Form> (928)
Free Base

>  <CAS> (928)
58-39-9

>  <URL> (928)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/09292410502D

 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> (929)
932

>  <Formula> (929)
C36H30O16

>  <MolWeight> (929)
718.6138

>  <Cat> (929)
S4735

>  <Name> (929)
Salvianolic acid B

>  <Synonyms> (929)
Lithospermate B

>  <Target> (929)
Others

>  <Form> (929)
Free Base

>  <CAS> (929)
121521-90-2

>  <URL> (929)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/09292410502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (930)
933

>  <Formula> (930)
C16H20Cl2FN3O2

>  <MolWeight> (930)
376.2533032

>  <Cat> (930)
S4734

>  <Name> (930)
Retigabine 2HCl

>  <Synonyms> (930)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (930)
Potassium Channel

>  <Form> (930)
dihydrochloride

>  <CAS> (930)
150812-13-8

>  <URL> (930)
http://www.selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (931)
934

>  <Formula> (931)
C16H18FN3O2

>  <MolWeight> (931)
303.3314232

>  <Cat> (931)
S4733

>  <Name> (931)
Retigabine

>  <Synonyms> (931)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (931)
Potassium Channel

>  <Form> (931)
Free Base

>  <CAS> (931)
150812-12-7

>  <URL> (931)
http://www.selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (932)
935

>  <Formula> (932)
C10H15N5

>  <MolWeight> (932)
205.2596

>  <Cat> (932)
S4736

>  <Name> (932)
Trapidil

>  <Synonyms> (932)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (932)
PDGFR

>  <Form> (932)
Free Base

>  <CAS> (932)
15421-84-8

>  <URL> (932)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (933)
936

>  <Formula> (933)
C27H39NO3

>  <MolWeight> (933)
425.60346

>  <Cat> (933)
S4747

>  <Name> (933)
Jervine

>  <Synonyms> (933)
11-Ketocyclopamine

>  <Target> (933)
Hedgehog/Smoothened

>  <Form> (933)
Free Base

>  <CAS> (933)
469-59-0

>  <URL> (933)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/09292410502D

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  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (934)
937

>  <Formula> (934)
C30H52O3

>  <MolWeight> (934)
460.73208

>  <Cat> (934)
S4746

>  <Name> (934)
(20S)-Protopanaxadiol

>  <Synonyms> (934)
20-Epiprotopanaxadiol

>  <Target> (934)
Others

>  <Form> (934)
Free Base

>  <CAS> (934)
30636-90-9

>  <URL> (934)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/09292410502D

 14 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 O   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
    2.4249    2.8000    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  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
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    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
  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  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (935)
938

>  <Formula> (935)
C11H6O3

>  <MolWeight> (935)
186.16354

>  <Cat> (935)
S4737

>  <Name> (935)
Psoralen

>  <Synonyms> (935)
psoralene, Ficusin, Furocoumarin

>  <Target> (935)
DNA/RNA Synthesis

>  <Form> (935)
Free Base

>  <CAS> (935)
66-97-7

>  <URL> (935)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    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  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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  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
 16 17  1  0  0  0  0
 16 18  2  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  2  0  0  0  0
M  END
>  <Mol_ID> (936)
939

>  <Formula> (936)
C16H12O5

>  <MolWeight> (936)
284.26348

>  <Cat> (936)
S4743

>  <Name> (936)
Wogonin

>  <Synonyms> (936)
Vogonin

>  <Target> (936)
CDK

>  <Form> (936)
Free Base

>  <CAS> (936)
632-85-9

>  <URL> (936)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/09292410502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (937)
940

>  <Formula> (937)
C8H11N2NaO4S

>  <MolWeight> (937)
254.23871

>  <Cat> (937)
S4750

>  <Name> (937)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (937)
N/A

>  <Target> (937)
Autophagy

>  <Form> (937)
sodium salt hyd

>  <CAS> (937)
6209-17-2

>  <URL> (937)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    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
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    5.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    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  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  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
  9 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 19  1  0  0  0  0
 16 20  1  1  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (938)
941

>  <Formula> (938)
C21H30O4

>  <MolWeight> (938)
346.4605

>  <Cat> (938)
S4752

>  <Name> (938)
Corticosterone

>  <Synonyms> (938)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (938)
Glucocorticoid Receptor

>  <Form> (938)
Free Base

>  <CAS> (938)
50-22-6

>  <URL> (938)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/09292410502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   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
  3  6  2  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
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (939)
942

>  <Formula> (939)
C8H15NOR2

>  <MolWeight> (939)
141.2108

>  <Cat> (939)
S4678

>  <Name> (939)
Povidone iodine

>  <Synonyms> (939)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (939)
Antifection

>  <Form> (939)
iodine

>  <CAS> (939)
25655-41-8

>  <URL> (939)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/09292410502D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    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  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  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
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  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
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (940)
943

>  <Formula> (940)
C28H30N2O8

>  <MolWeight> (940)
522.5464

>  <Cat> (940)
S3186

>  <Name> (940)
Azatadine dimaleate

>  <Synonyms> (940)
SCH10649

>  <Target> (940)
Histamine Receptor

>  <Form> (940)
Dimaleate

>  <CAS> (940)
3978-86-7

>  <URL> (940)
http://www.selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    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  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
  4  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
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  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  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
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (941)
944

>  <Formula> (941)
C15H16ClN3O5S

>  <MolWeight> (941)
385.82264

>  <Cat> (941)
S1499

>  <Name> (941)
Cefaclor

>  <Synonyms> (941)
Cefachlor, Cefaclorum

>  <Target> (941)
Antifection

>  <Form> (941)
monohydrate

>  <CAS> (941)
70356-03-5

>  <URL> (941)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    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  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  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
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (942)
945

>  <Formula> (942)
C30H44O7

>  <MolWeight> (942)
516.66616

>  <Cat> (942)
S4753

>  <Name> (942)
Ganoderic acid A

>  <Synonyms> (942)
N/A

>  <Target> (942)
others

>  <Form> (942)
free base

>  <CAS> (942)
81907-62-2

>  <URL> (942)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    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  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
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (943)
946

>  <Formula> (943)
C10H12N2O4

>  <MolWeight> (943)
224.21328

>  <Cat> (943)
S1398

>  <Name> (943)
Stavudine

>  <Synonyms> (943)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (943)
Reverse Transcriptase

>  <Form> (943)
free base

>  <CAS> (943)
3056-17-5

>  <URL> (943)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/09292410502D

 36 40  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
    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
    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
    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  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  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
    4.8497    6.3000    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  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    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   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
  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
  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 18  1  0  0  0  0
 18 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (944)
947

>  <Formula> (944)
C29H36O6

>  <MolWeight> (944)
480.59254

>  <Cat> (944)
S3608

>  <Name> (944)
Demethylzeylasteral (T-96)

>  <Synonyms> (944)
N/A

>  <Target> (944)
UGT1A6,UGT2B7

>  <Form> (944)
free base

>  <CAS> (944)
107316-88-1

>  <URL> (944)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/09292410502D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
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 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
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 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (945)
948

>  <Formula> (945)
C37H42Cl2N2O6

>  <MolWeight> (945)
681.64518

>  <Cat> (945)
S3609

>  <Name> (945)
Berbamine (dihydrochloride)

>  <Synonyms> (945)
N/A

>  <Target> (945)
NF-¦ÊB,bcr/abl

>  <Form> (945)
dihydrochloride

>  <CAS> (945)
6078-17-7

>  <URL> (945)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  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  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  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
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (946)
949

>  <Formula> (946)
C18H16O8

>  <MolWeight> (946)
360.31484

>  <Cat> (946)
S3612

>  <Name> (946)
Rosmarinic acid

>  <Synonyms> (946)
Rosemary acid

>  <Target> (946)
IKK ¦Â

>  <Form> (946)
free base

>  <CAS> (946)
20283-92-5

>  <URL> (946)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/09292410502D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 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  6  0  0  0
 19 30  1  0  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
 35 29  1  1  0  0  0
 30 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 45 37  1  1  0  0  0
 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  1  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  6  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 54 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  1  0  0  0
M  END
>  <Mol_ID> (947)
950

>  <Formula> (947)
C45H76N2O15

>  <MolWeight> (947)
885.08934

>  <Cat> (947)
S3618

>  <Name> (947)
Acetylspiramycin (ASPM)

>  <Synonyms> (947)
Spiramycin II, Foromacidin B

>  <Target> (947)
Others

>  <Form> (947)
free base

>  <CAS> (947)
24916-51-6

>  <URL> (947)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    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
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (948)
951

>  <Formula> (948)
C7H5ClO3

>  <MolWeight> (948)
172.5658

>  <Cat> (948)
S3691

>  <Name> (948)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (948)
4-chloro salicylic acid

>  <Target> (948)
Others

>  <Form> (948)
free base

>  <CAS> (948)
5106-98-9

>  <URL> (948)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    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  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (949)
952

>  <Formula> (949)
C7H11ClN2O2S

>  <MolWeight> (949)
222.69244

>  <Cat> (949)
S3697

>  <Name> (949)
Mafenide hydrochloride

>  <Synonyms> (949)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (949)
carbonic anhydrase

>  <Form> (949)
hydrochloride

>  <CAS> (949)
138-37-4

>  <URL> (949)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    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  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  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (950)
953

>  <Formula> (950)
C19H22ClN

>  <MolWeight> (950)
299.83768

>  <Cat> (950)
S3698

>  <Name> (950)
Nortriptyline hydrochloride

>  <Synonyms> (950)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (950)
Kv channels

>  <Form> (950)
hydrochloride

>  <CAS> (950)
894-71-3

>  <URL> (950)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/09292410502D

  4  3  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
    2.4249    0.0000    0.0000 N   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
    1.2124    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  2  0  0  0  0
M  END
>  <Mol_ID> (951)
954

>  <Formula> (951)
CH4N2O

>  <MolWeight> (951)
60.05526

>  <Cat> (951)
S3687

>  <Name> (951)
Urea

>  <Synonyms> (951)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
57-13-6

>  <URL> (951)
http://www.selleckchem.com/products/urea.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  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
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (952)
955

>  <Formula> (952)
C15H10O3

>  <MolWeight> (952)
238.2381

>  <Cat> (952)
S3634

>  <Name> (952)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (952)
N/A

>  <Target> (952)
GABAA receptors

>  <Form> (952)
free base

>  <CAS> (952)
6665-83-4

>  <URL> (952)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/09292410502D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   10.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   10.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7981    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    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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 16  9  1  1  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
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 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
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 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
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 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
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 68 69  1  0  0  0  0
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M  END
>  <Mol_ID> (953)
956

>  <Formula> (953)
C48H78O19

>  <MolWeight> (953)
959.12152

>  <Cat> (953)
S3616

>  <Name> (953)
Asiaticoside

>  <Synonyms> (953)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (953)
Others

>  <Form> (953)
free base

>  <CAS> (953)
16830-15-2

>  <URL> (953)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/09292410502D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2125    3.5000    0.0000 C   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
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 15 14  1  1  0  0  0
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 10 35  1  1  0  0  0
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M  END
>  <Mol_ID> (954)
957

>  <Formula> (954)
C30H52O4

>  <MolWeight> (954)
476.73148

>  <Cat> (954)
S3617

>  <Name> (954)
(20S)-Protopanaxatriol

>  <Synonyms> (954)
g-PPT, 20(S)-APPT

>  <Target> (954)
GR,ER

>  <Form> (954)
free base

>  <CAS> (954)
34080-08-5

>  <URL> (954)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    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  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  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (955)
958

>  <Formula> (955)
C5H12N2S2

>  <MolWeight> (955)
164.29218

>  <Cat> (955)
S3633

>  <Name> (955)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (955)
APDC, PDTC

>  <Target> (955)
NF-¦ÊB

>  <Form> (955)
ammonium salt

>  <CAS> (955)
5108-96-3

>  <URL> (955)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/09292410502D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  2  0  0  0  0
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  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
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 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
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 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (956)
959

>  <Formula> (956)
C42H68N2O16

>  <MolWeight> (956)
856.99312

>  <Cat> (956)
S3622

>  <Name> (956)
Diammonium Glycyrrhizinate

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
ammonium salt 

>  <CAS> (956)
79165-06-3

>  <URL> (956)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    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  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
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (957)
960

>  <Formula> (957)
C11H10O4

>  <MolWeight> (957)
206.1947

>  <Cat> (957)
S3613

>  <Name> (957)
Scoparone

>  <Synonyms> (957)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (957)
Others

>  <Form> (957)
free base

>  <CAS> (957)
120-08-1

>  <URL> (957)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  1  0  0  0  0
  8  9  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
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (958)
961

>  <Formula> (958)
C15H18O2

>  <MolWeight> (958)
230.30222

>  <Cat> (958)
S3615

>  <Name> (958)
Dehydrocostus Lactone

>  <Synonyms> (958)
N/A

>  <Target> (958)
 IKK¦Â

>  <Form> (958)
free base

>  <CAS> (958)
477-43-0

>  <URL> (958)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    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
  3  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (959)
962

>  <Formula> (959)
C9H10O4

>  <MolWeight> (959)
182.1733

>  <Cat> (959)
S3630

>  <Name> (959)
Methyl Vanillate

>  <Synonyms> (959)
N/A

>  <Target> (959)
Wnt/¦Â-Catenin

>  <Form> (959)
free base

>  <CAS> (959)
3943-74-6

>  <URL> (959)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    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  6  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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (960)
963

>  <Formula> (960)
C10H13N5O3

>  <MolWeight> (960)
251.24192

>  <Cat> (960)
S3610

>  <Name> (960)
Cordycepin

>  <Synonyms> (960)
N/A

>  <Target> (960)
Others

>  <Form> (960)
free base

>  <CAS> (960)
73-03-0

>  <URL> (960)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    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
  1  6  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
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (961)
964

>  <Formula> (961)
C17H19FN2O7S

>  <MolWeight> (961)
414.4053632

>  <Cat> (961)
S3621

>  <Name> (961)
Pazufloxacin mesylate

>  <Synonyms> (961)
T-3762, Pazucross

>  <Target> (961)
Antifection

>  <Form> (961)
methanesulfonate

>  <CAS> (961)
163680-77-1

>  <URL> (961)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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
    1.2124    1.4000    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
    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  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (962)
965

>  <Formula> (962)
C7H5NO4

>  <MolWeight> (962)
167.1189

>  <Cat> (962)
S3624

>  <Name> (962)
Quinolinic acid

>  <Synonyms> (962)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (962)
NMDAR

>  <Form> (962)
free base

>  <CAS> (962)
89-00-9

>  <URL> (962)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/09292410502D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (963)
966

>  <Formula> (963)
C8H18ClNO2

>  <MolWeight> (963)
195.68702

>  <Cat> (963)
S3684

>  <Name> (963)
Methacholine chloride

>  <Synonyms> (963)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (963)
muscarinic receptor

>  <Form> (963)
chloride

>  <CAS> (963)
62-51-1

>  <URL> (963)
http://www.selleckchem.com/products/methacholine-chloride.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  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
  1  2  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
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (964)
967

>  <Formula> (964)
C7H10N3NaO6S

>  <MolWeight> (964)
287.22557

>  <Cat> (964)
S3732

>  <Name> (964)
Avibactam sodium

>  <Synonyms> (964)
AVE-1330A, NXL104

>  <Target> (964)
 ¦Â-lactamase

>  <Form> (964)
sodium salt

>  <CAS> (964)
1192491-61-4

>  <URL> (964)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/09292410502D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  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
    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
    6.0622    7.0000    0.0000 C   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
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  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
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  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    2.1000    0.0000 O   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
    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
    1.2124    2.8000    0.0000 C   0  0  1  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    2.1000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   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
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    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
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 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 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 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
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (965)
968

>  <Formula> (965)
C40H67NO14

>  <MolWeight> (965)
785.95828

>  <Cat> (965)
S3645

>  <Name> (965)
Kitasamycin

>  <Synonyms> (965)
leucomycin

>  <Target> (965)
Antifection

>  <Form> (965)
free base

>  <CAS> (965)
1392-21-8

>  <URL> (965)
http://www.selleckchem.com/products/kitasamycin.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    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
    7.2738    0.0000    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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  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  2  0  0  0  0
M  END
>  <Mol_ID> (966)
969

>  <Formula> (966)
C9H6O3

>  <MolWeight> (966)
162.14214

>  <Cat> (966)
S3675

>  <Name> (966)
Umbelliferone

>  <Synonyms> (966)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (966)
Others

>  <Form> (966)
free base

>  <CAS> (966)
93-35-6

>  <URL> (966)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (967)
970

>  <Formula> (967)
C9H9N3O2

>  <MolWeight> (967)
191.18666

>  <Cat> (967)
S3676

>  <Name> (967)
Carbendazim

>  <Synonyms> (967)
Mercarzole, Carbendazole

>  <Target> (967)
Others

>  <Form> (967)
free base

>  <CAS> (967)
10605-21-7

>  <URL> (967)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/09292410502D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    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
    2.4249    9.8000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    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
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    8.4000    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
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 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (968)
971

>  <Formula> (968)
C30H49N9O9

>  <MolWeight> (968)
679.76496

>  <Cat> (968)
S3668

>  <Name> (968)
Thymopentin

>  <Synonyms> (968)
TP5

>  <Target> (968)
Immunology & Inflammation related

>  <Form> (968)
free base

>  <CAS> (968)
69558-55-0

>  <URL> (968)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/09292410502D

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    0.0000    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7159    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (969)
972

>  <Formula> (969)
C18H16N6Na2O8S3

>  <MolWeight> (969)
586.52958

>  <Cat> (969)
S3672

>  <Name> (969)
Cefonicid sodium

>  <Synonyms> (969)
Cefonicid sodium

>  <Target> (969)
Antifection

>  <Form> (969)
disodium salt

>  <CAS> (969)
61270-78-8

>  <URL> (969)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    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
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    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5 10  1  0  0  0  0
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 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (970)
973

>  <Formula> (970)
C14H18O4

>  <MolWeight> (970)
250.29032

>  <Cat> (970)
S3665

>  <Name> (970)
Trolox

>  <Synonyms> (970)
N/A

>  <Target> (970)
Vitamin

>  <Form> (970)
free base

>  <CAS> (970)
53188-07-1

>  <URL> (970)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (971)
974

>  <Formula> (971)
C19H22ClNO

>  <MolWeight> (971)
315.83708

>  <Cat> (971)
S3120

>  <Name> (971)
Doxepin hydrochloride

>  <Synonyms> (971)
N/A

>  <Target> (971)
CYP2D6

>  <Form> (971)
hydrochloride

>  <CAS> (971)
1229-29-4

>  <URL> (971)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    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
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (972)
975

>  <Formula> (972)
C5H4N4O2

>  <MolWeight> (972)
152.11086

>  <Cat> (972)
S3693

>  <Name> (972)
2,6-Dihydroxypurine

>  <Synonyms> (972)
xanthine, Isoxanthine

>  <Target> (972)
Others

>  <Form> (972)
free base

>  <CAS> (972)
69-89-6

>  <URL> (972)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/09292410502D

  9  9  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
    3.6373    2.1000    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    0.7000    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
    2.4249    0.0000    0.0000 N   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
    4.8497    0.0000    0.0000 N   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
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (973)
976

>  <Formula> (973)
C4H6N4O

>  <MolWeight> (973)
126.11664

>  <Cat> (973)
S3688

>  <Name> (973)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (973)
DAHP

>  <Target> (973)
GTP cyclohydrolase I

>  <Form> (973)
free base

>  <CAS> (973)
20610

>  <URL> (973)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/09292410502D

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    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2132   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6799   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6489    8.3520    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
  1  5  1  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  1  0  0  0  0
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  9 15  1  0  0  0  0
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 13 18  1  0  0  0  0
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 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 31  2  0  0  0  0
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 28 33  1  0  0  0  0
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 28 41  1  6  0  0  0
 29 35  1  0  0  0  0
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 31 37  1  0  0  0  0
 31 34  1  0  0  0  0
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 38 39  2  0  0  0  0
 24 42  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 45  1  6  0  0  0
 32 46  1  6  0  0  0
 34 47  1  1  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (974)
977

>  <Formula> (974)
C37H53NO8

>  <MolWeight> (974)
639.81862

>  <Cat> (974)
S3713

>  <Name> (974)
Moxidectin

>  <Synonyms> (974)
milbemycin B

>  <Target> (974)
Antifection

>  <Form> (974)
free base

>  <CAS> (974)
113507-06-5

>  <URL> (974)
http://www.selleckchem.com/products/moxidectin.html

$$$$
S3726 Selexipag.cdx
csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
   15.7696    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7750    2.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9793    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944    4.2650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4991    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8898    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096    3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    7.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (975)
978

>  <Formula> (975)
C26H32N4O4S

>  <MolWeight> (975)
496.62168

>  <Cat> (975)
S3726

>  <Name> (975)
Selexipag

>  <Synonyms> (975)
NS-304, ACT-293987

>  <Target> (975)
prostacyclin IP receptor

>  <Form> (975)
free base

>  <CAS> (975)
475086-01-2

>  <URL> (975)
http://www.selleckchem.com/products/selexipag.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/09292410502D

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 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (976)
979

>  <Formula> (976)
C38H50N6O9S

>  <MolWeight> (976)
766.9034

>  <Cat> (976)
S3728

>  <Name> (976)
Grazoprevir

>  <Synonyms> (976)
MK5172

>  <Target> (976)
Hepatitis C Virus NS3/4A Protease

>  <Form> (976)
free base

>  <CAS> (976)
1350514-68-9

>  <URL> (976)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7837    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1837    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (977)
980

>  <Formula> (977)
C16H19N3O6S

>  <MolWeight> (977)
381.40356

>  <Cat> (977)
S3636

>  <Name> (977)
Cefadroxil hydrate

>  <Synonyms> (977)
N/A

>  <Target> (977)
Antifection

>  <Form> (977)
hydrate

>  <CAS> (977)
66592-87-8

>  <URL> (977)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/09292410502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (978)
981

>  <Formula> (978)
C22H24N6O9S3

>  <MolWeight> (978)
612.65576

>  <Cat> (978)
S3637

>  <Name> (978)
Cefpirome sulfate

>  <Synonyms> (978)
N/A

>  <Target> (978)
Antifection

>  <Form> (978)
sulfate

>  <CAS> (978)
98753-19-6

>  <URL> (978)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/09292410502D

 36 38  0  0  0  0  0  0  0  0999 V2000
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  8 22  1  1  0  0  0
 33 35  1  0  0  0  0
  7 36  1  6  0  0  0
M  END
>  <Mol_ID> (979)
982

>  <Formula> (979)
C19H17N6NaO6S2

>  <MolWeight> (979)
512.49465

>  <Cat> (979)
S3638

>  <Synonyms> (979)
N/A

>  <Target> (979)
penicillin-binding proteins

>  <Form> (979)
sodium salt

>  <CAS> (979)
42540-40-9

>  <URL> (979)
http://www.selleckchem.com/products/cefamandole-nafate.html

$$$$
S3641 Osalmid.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   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  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (980)
983

>  <Formula> (980)
C13H11NO3

>  <MolWeight> (980)
229.23134

>  <Cat> (980)
S3641

>  <Name> (980)
Osalmid

>  <Synonyms> (980)
N/A

>  <Target> (980)
ribonucleotide reductase

>  <Form> (980)
free base

>  <CAS> (980)
526-18-1

>  <URL> (980)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    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
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
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 10 12  2  0  0  0  0
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 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (981)
984

>  <Formula> (981)
C11H12N4O3S

>  <MolWeight> (981)
280.30298

>  <Cat> (981)
S3644

>  <Name> (981)
Sulfamonomethoxine

>  <Synonyms> (981)
N/A

>  <Target> (981)
Antifection

>  <Form> (981)
free base

>  <CAS> (981)
1220-83-3

>  <URL> (981)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    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
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 16 20  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
M  END
>  <Mol_ID> (982)
985

>  <Formula> (982)
C16H14N2O4

>  <MolWeight> (982)
298.29336

>  <Cat> (982)
S3648

>  <Name> (982)
Amlexanox

>  <Synonyms> (982)
AA-673, CHX-3673

>  <Target> (982)
TBK1,IKK-¦Å

>  <Form> (982)
free base

>  <CAS> (982)
68302-57-8

>  <URL> (982)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    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
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (983)
986

>  <Formula> (983)
C4H6N4O

>  <MolWeight> (983)
126.11664

>  <Cat> (983)
S3651

>  <Name> (983)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (983)
N/A

>  <Target> (983)
Others

>  <Form> (983)
free base

>  <CAS> (983)
360-97-4

>  <URL> (983)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/09292410502D

 54 57  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 23  1  0  0  0  0
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 40 53  2  0  0  0  0
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M  END
>  <Mol_ID> (984)
987

>  <Formula> (984)
C44H49Cl2NO7

>  <MolWeight> (984)
774.76836

>  <Cat> (984)
S3727

>  <Name> (984)
Vilanterol Trifenate

>  <Synonyms> (984)
GW642444M Trifenate

>  <Target> (984)
¦Â2-adrenoceptor

>  <Form> (984)
trifenatate

>  <CAS> (984)
503070-58-4

>  <URL> (984)
http://www.selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/09292410502D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5639    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5740    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3414    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    7.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    9.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    9.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    9.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    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  1  0  0  0  0
  2 33  1  6  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
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (985)
988

>  <Formula> (985)
C19H28Cl2N6O6S2

>  <MolWeight> (985)
571.49822

>  <Cat> (985)
S3655

>  <Name> (985)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (985)
N/A

>  <Target> (985)
Antifection

>  <Form> (985)
dihydrochloride hydrate

>  <CAS> (985)
123171-59-5

>  <URL> (985)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/09292410502D

 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
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (986)
989

>  <Formula> (986)
C23H31FO6

>  <MolWeight> (986)
422.4870432

>  <Cat> (986)
S3659

>  <Name> (986)
Fludrocortisone acetate

>  <Synonyms> (986)
9¦Á-fluorocortisol acetate

>  <Target> (986)
others

>  <Form> (986)
free base

>  <CAS> (986)
514-36-3

>  <URL> (986)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/09292410502D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    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
M  END
>  <Mol_ID> (987)
990

>  <Formula> (987)
C4H14Cl2N2S2

>  <MolWeight> (987)
225.20336

>  <Cat> (987)
S3695

>  <Name> (987)
Cystamine dihydrochloride

>  <Synonyms> (987)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (987)
Antifection

>  <Form> (987)
dihydrochloride

>  <CAS> (987)
56-17-7

>  <URL> (987)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/09292410502D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  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  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 16 18  2  0  0  0  0
 17 19  2  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
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  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> (988)
991

>  <Formula> (988)
C19H18CaN2O9

>  <MolWeight> (988)
458.43222

>  <Cat> (988)
S3711

>  <Name> (988)
Carbasalate Calcium

>  <Synonyms> (988)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (988)
platelet aggregation

>  <Form> (988)
calcium salt

>  <CAS> (988)
5749-67-7

>  <URL> (988)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    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
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (989)
992

>  <Formula> (989)
C4H7Cl3O

>  <MolWeight> (989)
177.45678

>  <Cat> (989)
S3705

>  <Name> (989)
Chlorobutanol

>  <Synonyms> (989)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (989)
Antifection

>  <Form> (989)
free base

>  <CAS> (989)
57-15-8

>  <URL> (989)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   12.1244    4.9000    0.0000 C   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
   10.9119    7.0000    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
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   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
    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   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
   18.1865    4.2000    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
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 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
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (990)
993

>  <Formula> (990)
C29H24Cl2N2O7S

>  <MolWeight> (990)
615.48106

>  <Cat> (990)
S3714

>  <Name> (990)
Lifitegrast

>  <Synonyms> (990)
SAR1118

>  <Target> (990)
Integrin

>  <Form> (990)
free base

>  <CAS> (990)
1025967-78-5

>  <URL> (990)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3  8  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
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (991)
994

>  <Formula> (991)
C13H8N6

>  <MolWeight> (991)
248.24282

>  <Cat> (991)
S3719

>  <Name> (991)
Topiroxostat

>  <Synonyms> (991)
N/A

>  <Target> (991)
XOR

>  <Form> (991)
free base

>  <CAS> (991)
577778-58-6

>  <URL> (991)
http://www.selleckchem.com/products/topiroxostat.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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
    3.6373    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  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   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
    6.0622    4.2000    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
   12.1244    3.5000    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
   13.3368    4.2000    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
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 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
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (992)
995

>  <Formula> (992)
C22H24O4S

>  <MolWeight> (992)
384.48856

>  <Cat> (992)
S3720

>  <Name> (992)
Elafibranor

>  <Synonyms> (992)
GFT505

>  <Target> (992)
PPAR¦Á,PPAR¦Ä

>  <Form> (992)
free base

>  <CAS> (992)
923978-27-2

>  <URL> (992)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    6.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    4.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    4.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5996    4.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9003    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  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
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 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
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  1  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  1  0  0  0  0
 16 30  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (993)
996

>  <Formula> (993)
C22H17F2N5OS

>  <MolWeight> (993)
437.4650864

>  <Cat> (993)
S3722

>  <Name> (993)
Isavuconazole

>  <Synonyms> (993)
BAL-4815, RO-0094815

>  <Target> (993)
Antifection

>  <Form> (993)
free base

>  <CAS> (993)
241479-67-4

>  <URL> (993)
http://www.selleckchem.com/products/isavuconazole.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/09292410502D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (994)
997

>  <Formula> (994)
C49H54N8O8

>  <MolWeight> (994)
883.00186

>  <Cat> (994)
S3724

>  <Name> (994)
Velpatasvir

>  <Synonyms> (994)
GS-5816

>  <Target> (994)
NS5A

>  <Form> (994)
free base

>  <CAS> (994)
1377049-84-7

>  <URL> (994)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/09292410502D

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    5.7215    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (995)
998

>  <Formula> (995)
C29H34BrNO2

>  <MolWeight> (995)
508.48976

>  <Cat> (995)
S3735

>  <Name> (995)
Umeclidinium bromide

>  <Synonyms> (995)
N/A

>  <Target> (995)
mAChR

>  <Form> (995)
bromide

>  <CAS> (995)
869113-09-7

>  <URL> (995)
http://www.selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (996)
999

>  <Formula> (996)
C17H17N3Na2O8

>  <MolWeight> (996)
437.31172

>  <Cat> (996)
S3745

>  <Name> (996)
Balsalazide disodium

>  <Synonyms> (996)
N/A

>  <Target> (996)
Immunology & Inflammation related

>  <Form> (996)
disodium salt dihydrate

>  <CAS> (996)
150399-21-6

>  <URL> (996)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/09292410502D

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   11.2324    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    5.4956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0296    5.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (997)
1000

>  <Formula> (997)
C30H32Cl3NO

>  <MolWeight> (997)
528.94018

>  <Cat> (997)
S3746

>  <Name> (997)
Lumefantrine

>  <Synonyms> (997)
benflumetol

>  <Target> (997)
Antifection

>  <Form> (997)
free base

>  <CAS> (997)
82186-77-4

>  <URL> (997)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    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
    6.0622    4.9000    0.0000 N   0  3  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    6.3000    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
    6.0622    6.3000    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
    3.6373    2.1000    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    7.0000    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    3.6373    0.7000    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
    4.8497    8.4000    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
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  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
  4 10  2  0  0  0  0
  5 11  2  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 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1001

>  <Formula> (998)
C21H20BrN3

>  <MolWeight> (998)
394.3076

>  <Cat> (998)
S3689

>  <Name> (998)
Ethidium bromide

>  <Synonyms> (998)
Homidium bromide, EtBr, EB

>  <Target> (998)
Others

>  <Form> (998)
bromide

>  <CAS> (998)
1239-45-8

>  <URL> (998)
http://www.selleckchem.com/products/ethidium-bromide.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/09292410502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   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
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    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
    6.0575    6.3020    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
    3.6373    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
  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (999)
1002

>  <Formula> (999)
C12H15NO4

>  <MolWeight> (999)
237.2518

>  <Cat> (999)
S3707

>  <Name> (999)
Ethopabate

>  <Synonyms> (999)
Ethyl pabate

>  <Target> (999)
Antifection

>  <Form> (999)
free base

>  <CAS> (999)
21704

>  <URL> (999)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    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  2  0  0  0  0
  2  7  2  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
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  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  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1003

>  <Formula> (1,000)
C10H9ClN4O2S

>  <MolWeight> (1,000)
284.72206

>  <Cat> (1,000)
S3708

>  <Name> (1,000)
Sulfachloropyridazine

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Antifection

>  <Form> (1,000)
free base

>  <CAS> (1,000)
80-32-0

>  <URL> (1,000)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3709 Furagin.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    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
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    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
  3  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
  5  6  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  1  0  0  0  0
 12 14  2  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 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1004

>  <Formula> (1,001)
C10H8N4O5

>  <MolWeight> (1,001)
264.19432

>  <Cat> (1,001)
S3709

>  <Name> (1,001)
Furagin

>  <Synonyms> (1,001)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (1,001)
Antifection

>  <Form> (1,001)
free base

>  <CAS> (1,001)
1672-88-4

>  <URL> (1,001)
http://www.selleckchem.com/products/furagin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    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
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    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
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  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
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,002)
1005

>  <Formula> (1,002)
C27H40O3

>  <MolWeight> (1,002)
412.6047

>  <Cat> (1,002)
S3739

>  <Name> (1,002)
Calcipotriene

>  <Synonyms> (1,002)
Calcipotriol

>  <Target> (1,002)
Others

>  <Form> (1,002)
free base

>  <CAS> (1,002)
112965-21-6

>  <URL> (1,002)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    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  1  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  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,003)
1006

>  <Formula> (1,003)
C6H14ClNO5

>  <MolWeight> (1,003)
215.63206

>  <Cat> (1,003)
S3694

>  <Name> (1,003)
Glucosamine hydrochloride

>  <Synonyms> (1,003)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,003)
Others

>  <Form> (1,003)
hydrochloride

>  <CAS> (1,003)
66-84-2

>  <URL> (1,003)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/09292410502D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    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
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  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
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
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 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,004)
1007

>  <Formula> (1,004)
C27H45N5O5

>  <MolWeight> (1,004)
519.6767

>  <Cat> (1,004)
S3733

>  <Name> (1,004)
Boceprevir

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
hepatitis C virus (HCV) protease

>  <Form> (1,004)
free base

>  <CAS> (1,004)
394730-60-0

>  <URL> (1,004)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    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  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1008

>  <Formula> (1,005)
C15H12O2

>  <MolWeight> (1,005)
224.25458

>  <Cat> (1,005)
S3679

>  <Name> (1,005)
Flavanone

>  <Synonyms> (1,005)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,005)
Others

>  <Form> (1,005)
free base

>  <CAS> (1,005)
487-26-3

>  <URL> (1,005)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    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    4.1951    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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   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
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.2951    0.0000 S   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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  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  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  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1009

>  <Formula> (1,006)
C16H17ClN2O4S

>  <MolWeight> (1,006)
368.83518

>  <Cat> (1,006)
S3680

>  <Name> (1,006)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
NLRP3 inflammasome

>  <Form> (1,006)
free base

>  <CAS> (1,006)
16673-34-0

>  <URL> (1,006)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
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  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
1010

>  <Formula> (1,007)
C14H22O2

>  <MolWeight> (1,007)
222.32328

>  <Cat> (1,007)
S3628

>  <Name> (1,007)
BHQ

>  <Synonyms> (1,007)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,007)
SERCA

>  <Form> (1,007)
free base

>  <CAS> (1,007)
88-58-4

>  <URL> (1,007)
http://www.selleckchem.com/products/bhq.html

$$$$
Rotenone.cdx
csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   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
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    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,008)
1011

>  <Formula> (1,008)
C23H22O6

>  <MolWeight> (1,008)
394.41718

>  <Cat> (1,008)
S2348

>  <Name> (1,008)
Rotenone (Barbasco)

>  <Synonyms> (1,008)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (1,008)
Antifection

>  <Form> (1,008)
free base

>  <CAS> (1,008)
83-79-4

>  <URL> (1,008)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    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  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
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
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 11 13  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
 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> (1,009)
1012

>  <Formula> (1,009)
C12H12N4O3

>  <MolWeight> (1,009)
260.24868

>  <Cat> (1,009)
S3741

>  <Name> (1,009)
Benznidazole

>  <Synonyms> (1,009)
Radanil

>  <Target> (1,009)
Antifection

>  <Form> (1,009)
free base

>  <CAS> (1,009)
22994-85-0

>  <URL> (1,009)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Colchicine.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,010)
1013

>  <Formula> (1,010)
C22H25NO6

>  <MolWeight> (1,010)
399.437

>  <Cat> (1,010)
S2284

>  <Name> (1,010)
Colchicine

>  <Synonyms> (1,010)
Colchineos, Colchisol, Colcin

>  <Target> (1,010)
Microtubule Associated inhibitor 

>  <Form> (1,010)
free base

>  <CAS> (1,010)
64-86-8

>  <URL> (1,010)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2895    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
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  2  5  1  0  0  0  0
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  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
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1014

>  <Formula> (1,011)
C19H18N4O2S

>  <MolWeight> (1,011)
366.43682

>  <Cat> (1,011)
S3666

>  <Name> (1,011)
Ilaprazole

>  <Synonyms> (1,011)
IY-81149

>  <Target> (1,011)
Proton pump,TOPK 

>  <Form> (1,011)
free base

>  <CAS> (1,011)
172152-36-2

>  <URL> (1,011)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    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
    5.6000    2.4249    0.0000 C   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
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   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
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    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
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1015

>  <Formula> (1,012)
C9H8O3

>  <MolWeight> (1,012)
164.15802

>  <Cat> (1,012)
S4759

>  <Name> (1,012)
p-Coumaric Acid

>  <Synonyms> (1,012)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (1,012)
Antifection

>  <Form> (1,012)
free base

>  <CAS> (1,012)
501-98-4

>  <URL> (1,012)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/09292410502D

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    2.4324    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2314    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    4.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    4.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0000    0.0000 N   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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1016

>  <Formula> (1,013)
C6H6N2S

>  <MolWeight> (1,013)
138.19024

>  <Cat> (1,013)
S3686

>  <Name> (1,013)
Thioisonicotinamide

>  <Synonyms> (1,013)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (1,013)
Others

>  <Form> (1,013)
free base

>  <CAS> (1,013)
2196-13-6

>  <URL> (1,013)
http://www.selleckchem.com/products/thioisonicotinamide.html

$$$$
S4758 Crocin.cdx
csChFnd80/09292410502D

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    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
1017

>  <Formula> (1,014)
C44H64O24

>  <MolWeight> (1,014)
976.96456

>  <Cat> (1,014)
S4758

>  <Name> (1,014)
Crocin

>  <Synonyms> (1,014)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,014)
Others

>  <Form> (1,014)
free base

>  <CAS> (1,014)
42553-65-1

>  <URL> (1,014)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,015)
1018

>  <Formula> (1,015)
C26H45NO6S

>  <MolWeight> (1,015)
499.7036

>  <Cat> (1,015)
S3654

>  <Name> (1,015)
Tauroursodeoxycholic Acid

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Others

>  <Form> (1,015)
free base

>  <CAS> (1,015)
14605-22-2

>  <URL> (1,015)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/09292410502D

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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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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    7.2746    4.2000    0.0000 O   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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  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
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  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
1019

>  <Formula> (1,016)
C19H16O4

>  <MolWeight> (1,016)
308.32794

>  <Cat> (1,016)
S3938

>  <Name> (1,016)
Bisdemethoxycurcumin

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Others

>  <Form> (1,016)
free base

>  <CAS> (1,016)
33171-05-0

>  <URL> (1,016)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/09292410502D

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  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
1020

>  <Formula> (1,017)
C15H14O3

>  <MolWeight> (1,017)
242.26986

>  <Cat> (1,017)
S3939

>  <Name> (1,017)
4'-Methoxyresveratrol

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Others

>  <Form> (1,017)
free base

>  <CAS> (1,017)
33626-08-3

>  <URL> (1,017)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,018)
1021

>  <Formula> (1,018)
C15H12O4

>  <MolWeight> (1,018)
256.25338

>  <Cat> (1,018)
S3941

>  <Name> (1,018)
Pinocembrin

>  <Synonyms> (1,018)
Pinocembrin

>  <Target> (1,018)
Antifection

>  <Form> (1,018)
free base

>  <CAS> (1,018)
480-39-7

>  <URL> (1,018)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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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    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   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
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,019)
1022

>  <Formula> (1,019)
C16H14O4

>  <MolWeight> (1,019)
270.27996

>  <Cat> (1,019)
S3867

>  <Name> (1,019)
Cardamoni

>  <Synonyms> (1,019)
Alpinetin chalcone, cardamomin

>  <Target> (1,019)
NF-¦ÊB,Calcium Channel

>  <Form> (1,019)
free base

>  <CAS> (1,019)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,020)
1023

>  <Formula> (1,020)
C11H12O5

>  <MolWeight> (1,020)
224.20998

>  <Cat> (1,020)
S3981

>  <Name> (1,020)
Sinapinic Acid

>  <Synonyms> (1,020)
Sinapic acid

>  <Target> (1,020)
Others

>  <Form> (1,020)
free base

>  <CAS> (1,020)
530-59-6

>  <URL> (1,020)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,021)
1024

>  <Formula> (1,021)
C15H24O

>  <MolWeight> (1,021)
220.35046

>  <Cat> (1,021)
S3983

>  <Name> (1,021)
Caryophyllene oxide

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Others

>  <Form> (1,021)
free base

>  <CAS> (1,021)
1139-30-6

>  <URL> (1,021)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    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  1  0  0  0  0
  2  6  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
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
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 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1025

>  <Formula> (1,022)
C18H22O4

>  <MolWeight> (1,022)
302.36488

>  <Cat> (1,022)
S3984

>  <Name> (1,022)
Nordihydroguaiaretic acid

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
lipoxygenase

>  <Form> (1,022)
free base

>  <CAS> (1,022)
500-38-9

>  <URL> (1,022)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1026

>  <Formula> (1,023)
C10H18O

>  <MolWeight> (1,023)
154.24932

>  <Cat> (1,023)
S3959

>  <Name> (1,023)
(+)-Borneol

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Others

>  <Form> (1,023)
free base

>  <CAS> (1,023)
464-43-7

>  <URL> (1,023)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   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
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
1027

>  <Formula> (1,024)
C8H12N2

>  <MolWeight> (1,024)
136.19428

>  <Cat> (1,024)
S3956

>  <Name> (1,024)
Tetramethylpyrazine

>  <Synonyms> (1,024)
ligustrazine

>  <Target> (1,024)
PDE

>  <Form> (1,024)
free base

>  <CAS> (1,024)
1124-11-4

>  <URL> (1,024)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  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
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  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
M  END
>  <Mol_ID> (1,025)
1028

>  <Formula> (1,025)
C13H13ClN2O

>  <MolWeight> (1,025)
248.70812

>  <Cat> (1,025)
S3817

>  <Name> (1,025)
Harmine hydrochloride

>  <Synonyms> (1,025)
telepathine hydrochloride

>  <Target> (1,025)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (1,025)
hydrochloride

>  <CAS> (1,025)
343-27-1

>  <URL> (1,025)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5907    6.9925    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  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,026)
1029

>  <Formula> (1,026)
C24H32O6

>  <MolWeight> (1,026)
416.50728

>  <Cat> (1,026)
S3822

>  <Name> (1,026)
Schisandrin A

>  <Synonyms> (1,026)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,026)
AdipoR2

>  <Form> (1,026)
free base

>  <CAS> (1,026)
61281-38-7

>  <URL> (1,026)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    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  2  0  0  0  0
  4 10  1  0  0  0  0
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 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1030

>  <Formula> (1,027)
C24H32O7

>  <MolWeight> (1,027)
432.50668

>  <Cat> (1,027)
S3823

>  <Name> (1,027)
Schizandrol A

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Others

>  <Form> (1,027)
free base

>  <CAS> (1,027)
7432-28-2

>  <URL> (1,027)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/09292410502D

 32 35  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
    8.4889    6.9967    0.0000 C   0  0  1  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
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   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
    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
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  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
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    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
 17 25  1  6  0  0  0
 18 26  1  0  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  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,028)
1031

>  <Formula> (1,028)
C21H20O11

>  <MolWeight> (1,028)
448.3769

>  <Cat> (1,028)
S3824

>  <Name> (1,028)
Quercitrin

>  <Synonyms> (1,028)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
522-12-3

>  <URL> (1,028)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    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  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  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1032

>  <Formula> (1,029)
C8H10O3

>  <MolWeight> (1,029)
154.1632

>  <Cat> (1,029)
S3826

>  <Name> (1,029)
Hydroxytyrosol

>  <Synonyms> (1,029)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <CAS> (1,029)
10597-60-1

>  <URL> (1,029)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    2.1000    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
    3.6373    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    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
   12.1244    2.1000    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
    1.2124    0.0000    0.0000 O   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
  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  2  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
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
1033

>  <Formula> (1,030)
C10H18O3

>  <MolWeight> (1,030)
186.24812

>  <Cat> (1,030)
S3827

>  <Name> (1,030)
Royal jelly acid

>  <Synonyms> (1,030)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
14113-05-4

>  <URL> (1,030)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    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
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,031)
1034

>  <Formula> (1,031)
C15H20O2

>  <MolWeight> (1,031)
232.3181

>  <Cat> (1,031)
S3829

>  <Name> (1,031)
Isoalantolactone

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Others

>  <CAS> (1,031)
470-17-7

>  <URL> (1,031)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/09292410502D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    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
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   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
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    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
    8.4870    5.6000    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    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
   12.1244    3.5000    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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   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
    8.4870    1.4000    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
    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
    6.0622    4.2000    0.0000 O   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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   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
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   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
   14.5492    3.5000    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1035

>  <Formula> (1,032)
C30H18O10

>  <MolWeight> (1,032)
538.45792

>  <Cat> (1,032)
S3833

>  <Name> (1,032)
Amentoflavone

>  <Synonyms> (1,032)
Didemethyl Ginkgetin

>  <Target> (1,032)
Others

>  <Form> (1,032)
free base

>  <CAS> (1,032)
1617-53-4

>  <URL> (1,032)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/09292410502D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 26 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
1036

>  <Formula> (1,033)
C40H52O4

>  <MolWeight> (1,033)
596.83848

>  <Cat> (1,033)
S3834

>  <Name> (1,033)
Astaxanthin

>  <Synonyms> (1,033)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (1,033)
Others

>  <Form> (1,033)
free base

>  <CAS> (1,033)
472-61-7

>  <URL> (1,033)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/09292410502D

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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
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
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M  END
>  <Mol_ID> (1,034)
1037

>  <Formula> (1,034)
C17H26O10

>  <MolWeight> (1,034)
390.38234

>  <Cat> (1,034)
S3835

>  <Name> (1,034)
Loganin

>  <Synonyms> (1,034)
Loganoside

>  <Target> (1,034)
AChE,BACE1,BChE

>  <Form> (1,034)
free base

>  <CAS> (1,034)
18524-94-2

>  <URL> (1,034)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/09292410502D

 21 21  0  0  0  0  0  0  0  0999 V2000
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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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  3 11  2  0  0  0  0
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 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,035)
1038

>  <Formula> (1,035)
C17H26O4

>  <MolWeight> (1,035)
294.38594

>  <Cat> (1,035)
S3836

>  <Name> (1,035)
6-Gingerol

>  <Synonyms> (1,035)
CI-1011

>  <Target> (1,035)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (1,035)
free base

>  <CAS> (1,035)
23513-14-6

>  <URL> (1,035)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,036)
1039

>  <Formula> (1,036)
C20H28O4

>  <MolWeight> (1,036)
332.43392

>  <Cat> (1,036)
S3838

>  <Name> (1,036)
Carnosic acid

>  <Synonyms> (1,036)
salvin

>  <Target> (1,036)
Others

>  <Form> (1,036)
free base

>  <CAS> (1,036)
639426

>  <URL> (1,036)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/09292410502D

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    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
  6 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
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 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 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,037)
1040

>  <Formula> (1,037)
C27H30O10

>  <MolWeight> (1,037)
514.5211

>  <Cat> (1,037)
S3840

>  <Name> (1,037)
Baohuoside I

>  <Synonyms> (1,037)
Icariside II

>  <Target> (1,037)
ROS

>  <CAS> (1,037)
113558-15-9

>  <URL> (1,037)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    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  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
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1041

>  <Formula> (1,038)
C17H24O9

>  <MolWeight> (1,038)
372.36706

>  <Cat> (1,038)
S3841

>  <Name> (1,038)
Eleutheroside B

>  <Synonyms> (1,038)
syringin, Syringoside, Lilacin

>  <Target> (1,038)
Others

>  <Form> (1,038)
free base

>  <CAS> (1,038)
118-34-3

>  <URL> (1,038)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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
    2.4249    3.5000    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
    2.4249    6.3000    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
    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
    4.8497    6.3000    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
    0.0000    3.5000    0.0000 O   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
    7.2746    6.3000    0.0000 O   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
    7.2746    2.1000    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
    9.6995    3.5000    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
    8.4870    0.0000    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
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 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
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  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
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,039)
1042

>  <Formula> (1,039)
C21H20O12

>  <MolWeight> (1,039)
464.3763

>  <Cat> (1,039)
S3842

>  <Name> (1,039)
Isoquercitrin

>  <Synonyms> (1,039)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,039)
Wnt/¦Â-catenin

>  <Form> (1,039)
free base

>  <CAS> (1,039)
482-35-9

>  <URL> (1,039)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/09292410502D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    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  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,040)
1043

>  <Formula> (1,040)
C40H58O4

>  <MolWeight> (1,040)
602.88612

>  <Cat> (1,040)
S3957

>  <Name> (1,040)
Gamma-Oryzanol

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
Others

>  <Form> (1,040)
free base

>  <CAS> (1,040)
11042-64-1

>  <URL> (1,040)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/09292410502D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1044

>  <Formula> (1,041)
C5H9N3

>  <MolWeight> (1,041)
111.14506

>  <Cat> (1,041)
S3968

>  <Name> (1,041)
Histamine

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Histamine receptor

>  <Form> (1,041)
free base

>  <CAS> (1,041)
51-45-6

>  <URL> (1,041)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1045

>  <Formula> (1,042)
C19H17NaO6S

>  <MolWeight> (1,042)
396.38945

>  <Cat> (1,042)
S3766

>  <Name> (1,042)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
CYP3A4

>  <Form> (1,042)
sodium salt

>  <CAS> (1,042)
69659-80-9

>  <URL> (1,042)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  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
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1046

>  <Formula> (1,043)
C7H13NO2

>  <MolWeight> (1,043)
143.18362

>  <Cat> (1,043)
S3771

>  <Name> (1,043)
Stachydrine

>  <Synonyms> (1,043)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,043)
Others

>  <Form> (1,043)
inner salt

>  <CAS> (1,043)
471-87-4

>  <URL> (1,043)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    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  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
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1047

>  <Formula> (1,044)
C8H10O2

>  <MolWeight> (1,044)
138.1638

>  <Cat> (1,044)
S3773

>  <Name> (1,044)
Tyrosol

>  <Synonyms> (1,044)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,044)
Others

>  <Form> (1,044)
free base

>  <CAS> (1,044)
501-94-0

>  <URL> (1,044)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1048

>  <Formula> (1,045)
C28H35KO10

>  <MolWeight> (1,045)
570.6698

>  <Cat> (1,045)
S3774

>  <Name> (1,045)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Immunology & Inflammation

>  <Form> (1,045)
potassium salt

>  <CAS> (1,045)
76958-99-1

>  <URL> (1,045)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/09292410502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    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
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1049

>  <Formula> (1,046)
C8H13ClN2

>  <MolWeight> (1,046)
172.65522

>  <Cat> (1,046)
S3775

>  <Name> (1,046)
Ligustrazine hydrochloride

>  <Synonyms> (1,046)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (1,046)
Immunology & Inflammation

>  <Form> (1,046)
hydrochloride

>  <CAS> (1,046)
76494-51-4

>  <URL> (1,046)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/09292410502D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    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
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  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 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 24  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
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1050

>  <Formula> (1,047)
C32H44N2O8

>  <MolWeight> (1,047)
584.70036

>  <Cat> (1,047)
S2318

>  <Name> (1,047)
Lappaconitine

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Sodium channel 

>  <Form> (1,047)
free base

>  <CAS> (1,047)
32854-75-4

>  <URL> (1,047)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/09292410502D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  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  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1051

>  <Formula> (1,048)
C8H8O4

>  <MolWeight> (1,048)
168.14672

>  <Cat> (1,048)
S3759

>  <Name> (1,048)
Norcantharidin

>  <Synonyms> (1,048)
Endothall anhydride

>  <Target> (1,048)
c-Met,EGFR

>  <Form> (1,048)
free base

>  <CAS> (1,048)
29745-04-8

>  <URL> (1,048)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   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
    3.5000    3.6373    0.0000 C   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
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    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
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,049)
1052

>  <Formula> (1,049)
C19H24ClNO4

>  <MolWeight> (1,049)
365.85116

>  <Cat> (1,049)
S3758

>  <Name> (1,049)
Sinomenine hydrochloride

>  <Synonyms> (1,049)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,049)
Immunology & Inflammation

>  <Form> (1,049)
hydrochloride

>  <CAS> (1,049)
6080-33-7

>  <URL> (1,049)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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
M  END
>  <Mol_ID> (1,050)
1053

>  <Formula> (1,050)
C10H10O4

>  <MolWeight> (1,050)
194.184

>  <Cat> (1,050)
S3764

>  <Name> (1,050)
Isoferulic Acid

>  <Synonyms> (1,050)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (1,050)
Others

>  <Form> (1,050)
free base

>  <CAS> (1,050)
537-73-5

>  <URL> (1,050)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/09292410502D

 26 28  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
    3.6373    4.9000    0.0000 C   0  0  2  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
    1.2124    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  2  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    2.1000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   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
    0.0000    2.8000    0.0000 O   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
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  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
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  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  1  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  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 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
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,051)
1054

>  <Formula> (1,051)
C16H20O9

>  <MolWeight> (1,051)
356.3246

>  <Cat> (1,051)
S3777

>  <Name> (1,051)
Gentiopicroside

>  <Synonyms> (1,051)
Gentiopicrin

>  <Target> (1,051)
CYP2A6,CYP2E1

>  <Form> (1,051)
free base

>  <CAS> (1,051)
20831-76-9

>  <URL> (1,051)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,052)
1055

>  <Formula> (1,052)
C35H46O20

>  <MolWeight> (1,052)
786.72774

>  <Cat> (1,052)
S3783

>  <Name> (1,052)
Echinacoside

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Others

>  <Form> (1,052)
free base

>  <CAS> (1,052)
82854-37-3

>  <URL> (1,052)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,053)
1056

>  <Formula> (1,053)
C26H30O7

>  <MolWeight> (1,053)
454.5122

>  <Cat> (1,053)
S3784

>  <Name> (1,053)
Obacunone

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
Nrf2,Aromatase

>  <Form> (1,053)
free base

>  <CAS> (1,053)
751-03-1

>  <URL> (1,053)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,054)
1057

>  <Formula> (1,054)
C20H20O4

>  <MolWeight> (1,054)
324.3704

>  <Cat> (1,054)
S3786

>  <Name> (1,054)
Glabridin

>  <Synonyms> (1,054)
Q-100692, KB-289522, LS-176045

>  <Target> (1,054)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (1,054)
free base

>  <CAS> (1,054)
59870-68-7

>  <URL> (1,054)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,055)
1058

>  <Formula> (1,055)
C24H28O11

>  <MolWeight> (1,055)
492.47252

>  <Cat> (1,055)
S3787

>  <Name> (1,055)
Picroside I

>  <Synonyms> (1,055)
6'-Cinnamoylcatalpol

>  <Target> (1,055)
Antifection

>  <Form> (1,055)
free base

>  <CAS> (1,055)
27409-30-9

>  <URL> (1,055)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/09292410502D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,056)
1059

>  <Formula> (1,056)
C32H46O16

>  <MolWeight> (1,056)
686.69804

>  <Cat> (1,056)
S3780

>  <Name> (1,056)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Others

>  <Form> (1,056)
free base

>  <CAS> (1,056)
148244-82-0

>  <URL> (1,056)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/09292410502D

 24 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,057)
1060

>  <Formula> (1,057)
C18H21NO4

>  <MolWeight> (1,057)
315.36364

>  <Cat> (1,057)
S3912

>  <Name> (1,057)
Cephalotaxine

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Others

>  <Form> (1,057)
free base

>  <CAS> (1,057)
24316-19-6

>  <URL> (1,057)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,058)
1061

>  <Formula> (1,058)
C17H14O5

>  <MolWeight> (1,058)
298.29006

>  <Cat> (1,058)
S3918

>  <Name> (1,058)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,058)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (1,058)
Others

>  <Form> (1,058)
free base

>  <CAS> (1,058)
5128-44-9

>  <URL> (1,058)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0  0
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  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 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
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 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1062

>  <Formula> (1,059)
C15H12O4

>  <MolWeight> (1,059)
256.25338

>  <Cat> (1,059)
S3929

>  <Name> (1,059)
Liquiritigenin

>  <Synonyms> (1,059)
4',7-Dihydroxyflavanone

>  <Target> (1,059)
ER¦Â,VEGF

>  <Form> (1,059)
free base

>  <CAS> (1,059)
578-86-9

>  <URL> (1,059)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/09292410502D

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    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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 24 28  1  1  0  0  0
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 26 29  1  6  0  0  0
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M  END
>  <Mol_ID> (1,060)
1063

>  <Formula> (1,060)
C21H22O9

>  <MolWeight> (1,060)
418.39398

>  <Cat> (1,060)
S3930

>  <Name> (1,060)
Liquiritin

>  <Synonyms> (1,060)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,060)
Others

>  <Form> (1,060)
free base

>  <CAS> (1,060)
551-15-5

>  <URL> (1,060)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,061)
1064

>  <Formula> (1,061)
C21H22O11

>  <MolWeight> (1,061)
450.39278

>  <Cat> (1,061)
S3932

>  <Name> (1,061)
Astilbin

>  <Synonyms> (1,061)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,061)
Immunology & Inflammation related

>  <Form> (1,061)
free base

>  <CAS> (1,061)
29838-67-3

>  <URL> (1,061)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,062)
1065

>  <Formula> (1,062)
C30H48O4

>  <MolWeight> (1,062)
472.69972

>  <Cat> (1,062)
S3837

>  <Name> (1,062)
Echinocystic acid

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
Immunology & Inflammation

>  <Form> (1,062)
free base

>  <CAS> (1,062)
510-30-5

>  <URL> (1,062)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/09292410502D

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    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1066

>  <Formula> (1,063)
C18H16O7

>  <MolWeight> (1,063)
344.31544

>  <Cat> (1,063)
S3846

>  <Name> (1,063)
Eupatilin

>  <Synonyms> (1,063)
NSC 122413

>  <Target> (1,063)
Others

>  <Form> (1,063)
free base

>  <CAS> (1,063)
22368-21-4

>  <URL> (1,063)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   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
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1067

>  <Formula> (1,064)
C10H12O4

>  <MolWeight> (1,064)
196.19988

>  <Cat> (1,064)
S3848

>  <Name> (1,064)
Hydroxytyrosol Acetate

>  <Synonyms> (1,064)
HTy-Ac

>  <Target> (1,064)
Others

>  <Form> (1,064)
free base

>  <CAS> (1,064)
69039-02-7

>  <URL> (1,064)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    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  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
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,065)
1068

>  <Formula> (1,065)
C19H22O6

>  <MolWeight> (1,065)
346.37438

>  <Cat> (1,065)
S4766

>  <Name> (1,065)
Gibberellic acid

>  <Synonyms> (1,065)
Gibberellin, Gibberellin A3, GA3

>  <Target> (1,065)
Others

>  <Form> (1,065)
free base

>  <CAS> (1,065)
28281

>  <URL> (1,065)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3948 Spermine.cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    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 N   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
    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 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
  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
M  END
>  <Mol_ID> (1,066)
1069

>  <Formula> (1,066)
C10H26N4

>  <MolWeight> (1,066)
202.34024

>  <Cat> (1,066)
S3948

>  <Name> (1,066)
Spermine

>  <Synonyms> (1,066)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (1,066)
Others

>  <Form> (1,066)
free base

>  <CAS> (1,066)
71-44-3

>  <URL> (1,066)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/09292410502D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    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  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1070

>  <Formula> (1,067)
C3H6N2O2

>  <MolWeight> (1,067)
102.09194

>  <Cat> (1,067)
S3945

>  <Name> (1,067)
L-Cycloserine

>  <Synonyms> (1,067)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,067)
3-ketodihydrosphingosine synthetase

>  <Form> (1,067)
free base

>  <CAS> (1,067)
339-72-0

>  <URL> (1,067)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/09292410502D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   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
  3  5  2  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
  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  2  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
 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  2  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1071

>  <Formula> (1,068)
C22H38O4Zn

>  <MolWeight> (1,068)
431.92472

>  <Cat> (1,068)
S3979

>  <Name> (1,068)
Zinc Undecylenate

>  <Synonyms> (1,068)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (1,068)
Antifection

>  <Form> (1,068)
zinc salt

>  <CAS> (1,068)
557-08-4

>  <URL> (1,068)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/09292410502D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,069)
1072

>  <Formula> (1,069)
C48H82O18

>  <MolWeight> (1,069)
947.15388

>  <Cat> (1,069)
S3811

>  <Name> (1,069)
Ginsenoside Re

>  <Synonyms> (1,069)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,069)
Others

>  <Form> (1,069)
free base

>  <CAS> (1,069)
52286-59-6

>  <URL> (1,069)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,070)
1073

>  <Formula> (1,070)
C6H6O3

>  <MolWeight> (1,070)
126.11004

>  <Cat> (1,070)
S3885

>  <Name> (1,070)
Pyrogallol

>  <Synonyms> (1,070)
1,2,3-trihydroxybenzene

>  <Target> (1,070)
ROS

>  <Form> (1,070)
free base

>  <CAS> (1,070)
87-66-1

>  <URL> (1,070)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,071)
1074

>  <Formula> (1,071)
C7H12O6

>  <MolWeight> (1,071)
192.16658

>  <Cat> (1,071)
S3886

>  <Name> (1,071)
Quinic acid

>  <Synonyms> (1,071)
Chinic acid, Kinic acid

>  <Target> (1,071)
Others

>  <Form> (1,071)
free base

>  <CAS> (1,071)
77-95-2

>  <URL> (1,071)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,072)
1075

>  <Formula> (1,072)
C17H18O3

>  <MolWeight> (1,072)
270.32302

>  <Cat> (1,072)
S3888

>  <Name> (1,072)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,072)
MR-3

>  <Target> (1,072)
Others

>  <Form> (1,072)
free base

>  <CAS> (1,072)
22255-22-7

>  <URL> (1,072)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,073)
1076

>  <Formula> (1,073)
C17H28O5

>  <MolWeight> (1,073)
312.40122

>  <Cat> (1,073)
S3889

>  <Name> (1,073)
Arteether

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
free base

>  <CAS> (1,073)
75887-54-6

>  <URL> (1,073)
http://www.selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/09292410502D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,074)
1077

>  <Formula> (1,074)
C11H6O3

>  <MolWeight> (1,074)
186.16354

>  <Cat> (1,074)
S3892

>  <Name> (1,074)
Isopsoralen

>  <Synonyms> (1,074)
angelicin

>  <Target> (1,074)
Immunology & Inflammation related

>  <Form> (1,074)
free base

>  <CAS> (1,074)
523-50-2

>  <URL> (1,074)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,075)
1078

>  <Formula> (1,075)
C15H22O2

>  <MolWeight> (1,075)
234.33398

>  <Cat> (1,075)
S3874

>  <Name> (1,075)
Curcumenol

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
NF-¦ÊB

>  <Form> (1,075)
free base

>  <CAS> (1,075)
19431-84-6

>  <URL> (1,075)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7673    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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M  END
>  <Mol_ID> (1,076)
1079

>  <Formula> (1,076)
C16H14O4

>  <MolWeight> (1,076)
270.27996

>  <Cat> (1,076)
S3875

>  <Name> (1,076)
Alpinetin

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Others

>  <Form> (1,076)
free base

>  <CAS> (1,076)
36052-37-6

>  <URL> (1,076)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,077)
1080

>  <Formula> (1,077)
C18H16O7

>  <MolWeight> (1,077)
344.31544

>  <Cat> (1,077)
S3877

>  <Name> (1,077)
Lysionotin

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Immunology & Inflammation related

>  <Form> (1,077)
free base

>  <CAS> (1,077)
152743-19-6

>  <URL> (1,077)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,078)
1081

>  <Formula> (1,078)
C21H22O4

>  <MolWeight> (1,078)
338.39698

>  <Cat> (1,078)
S3878

>  <Name> (1,078)
Bavachinin

>  <Synonyms> (1,078)
7-O-Methylbavachin

>  <Target> (1,078)
PPAR

>  <Form> (1,078)
free base

>  <CAS> (1,078)
19879-30-2

>  <URL> (1,078)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    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  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
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1082

>  <Formula> (1,079)
C10H8O4

>  <MolWeight> (1,079)
192.16812

>  <Cat> (1,079)
S3881

>  <Name> (1,079)
Scopoletin

>  <Synonyms> (1,079)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (1,079)
Immunology & Inflammation related

>  <Form> (1,079)
free base

>  <CAS> (1,079)
92-61-5

>  <URL> (1,079)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    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
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  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  2  0  0  0  0
 17 12  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 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1083

>  <Formula> (1,080)
C20H19NO5

>  <MolWeight> (1,080)
353.36856

>  <Cat> (1,080)
S3883

>  <Name> (1,080)
Protopine

>  <Synonyms> (1,080)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,080)
Calcium channel/Histamine Receptor

>  <Form> (1,080)
free base

>  <CAS> (1,080)
130-86-9

>  <URL> (1,080)
http://www.selleckchem.com/products/protopine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    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 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  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  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  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
M  END
>  <Mol_ID> (1,081)
1084

>  <Formula> (1,081)
C16H18ClNO4

>  <MolWeight> (1,081)
323.77142

>  <Cat> (1,081)
S3800

>  <Name> (1,081)
Lycorine hydrochloride

>  <Synonyms> (1,081)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (1,081)
HCV proteases

>  <Form> (1,081)
hydrochloride

>  <CAS> (1,081)
2188-68-3

>  <URL> (1,081)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/09292410502D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    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
    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
    0.0000    2.1000    0.0000 O   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
    3.6373    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1085

>  <Formula> (1,082)
C5H8O2

>  <MolWeight> (1,082)
100.11582

>  <Cat> (1,082)
S3803

>  <Synonyms> (1,082)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (1,082)
Others

>  <Form> (1,082)
free base

>  <CAS> (1,082)
565-63-9

>  <URL> (1,082)
http://www.selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    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
  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
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  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
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  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1086

>  <Formula> (1,083)
C24H26O6

>  <MolWeight> (1,083)
410.45964

>  <Cat> (1,083)
S3804

>  <Name> (1,083)
Alpha-Mangostin

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Others

>  <Form> (1,083)
free base

>  <CAS> (1,083)
1551491

>  <URL> (1,083)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1087

>  <Formula> (1,084)
C20H28O4

>  <MolWeight> (1,084)
332.43392

>  <Cat> (1,084)
S3807

>  <Name> (1,084)
Dehydroandrographolide

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Others

>  <Form> (1,084)
free base

>  <CAS> (1,084)
134418-28-3

>  <URL> (1,084)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,085)
1088

>  <Formula> (1,085)
C19H18O11

>  <MolWeight> (1,085)
422.33962

>  <Cat> (1,085)
S3808

>  <Name> (1,085)
Mangiferin

>  <Synonyms> (1,085)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,085)
Others

>  <Form> (1,085)
free base

>  <CAS> (1,085)
4773-96-0

>  <URL> (1,085)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,086)
1089

>  <Formula> (1,086)
C16H14O4

>  <MolWeight> (1,086)
270.27996

>  <Cat> (1,086)
S3809

>  <Name> (1,086)
Imperatorin

>  <Synonyms> (1,086)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,086)
Calcium channel

>  <Form> (1,086)
free base

>  <CAS> (1,086)
482-44-0

>  <URL> (1,086)
http://www.selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,087)
1090

>  <Formula> (1,087)
C30H52O4

>  <MolWeight> (1,087)
476.73148

>  <Cat> (1,087)
S3847

>  <Name> (1,087)
Panaxatriol

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
Others

>  <Form> (1,087)
free base

>  <CAS> (1,087)
32791-84-7

>  <URL> (1,087)
http://www.selleckchem.com/products/panaxatriol.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/09292410502D

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   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,088)
1091

>  <Formula> (1,088)
C41H68O14

>  <MolWeight> (1,088)
784.97022

>  <Cat> (1,088)
S3901

>  <Name> (1,088)
Astragaloside IV

>  <Synonyms> (1,088)
AST-IV, AS-IV

>  <Target> (1,088)
Others

>  <Form> (1,088)
free base

>  <CAS> (1,088)
84687-43-4

>  <URL> (1,088)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    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
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,089)
1092

>  <Formula> (1,089)
C15H26O

>  <MolWeight> (1,089)
222.36634

>  <Cat> (1,089)
S3778

>  <Name> (1,089)
Patchouli alcohol

>  <Synonyms> (1,089)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,089)
Immunology & Inflammation related

>  <Form> (1,089)
free base

>  <CAS> (1,089)
5986-55-0

>  <URL> (1,089)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   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
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   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    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   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
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1093

>  <Formula> (1,090)
C8H8O5

>  <MolWeight> (1,090)
184.14612

>  <Cat> (1,090)
S3790

>  <Name> (1,090)
Methyl gallate

>  <Synonyms> (1,090)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,090)
Immunology & Inflammation related

>  <Form> (1,090)
free base

>  <CAS> (1,090)
99-24-1

>  <URL> (1,090)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/09292410502D

 11 11  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
    3.6373    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
    4.8497    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
    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
    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1094

>  <Formula> (1,091)
C7H6O4

>  <MolWeight> (1,091)
154.12014

>  <Cat> (1,091)
S3799

>  <Name> (1,091)
Gentisic acid

>  <Synonyms> (1,091)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (1,091)
Immunology & Inflammation related

>  <Form> (1,091)
free base

>  <CAS> (1,091)
490-79-9

>  <URL> (1,091)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/09292410502D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  1  6  0  0  0
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  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 10  1  1  0  0  0
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  5 13  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
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M  END
>  <Mol_ID> (1,092)
1095

>  <Formula> (1,092)
C48H82O18

>  <MolWeight> (1,092)
947.15388

>  <Cat> (1,092)
S3931

>  <Name> (1,092)
Ginsenoside Rd

>  <Synonyms> (1,092)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,092)
Others

>  <Form> (1,092)
free base

>  <CAS> (1,092)
52705-93-8

>  <URL> (1,092)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/09292410502D

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    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    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
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 24 30  1  1  0  0  0
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 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,093)
1096

>  <Formula> (1,093)
C23H28O13

>  <MolWeight> (1,093)
512.46062

>  <Cat> (1,093)
S3765

>  <Name> (1,093)
Picroside II

>  <Synonyms> (1,093)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,093)
Immunology & Inflammation related

>  <Form> (1,093)
free base

>  <CAS> (1,093)
39012-20-9

>  <URL> (1,093)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/09292410502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,094)
1097

>  <Formula> (1,094)
C30H50O2

>  <MolWeight> (1,094)
442.7168

>  <Cat> (1,094)
S4754

>  <Name> (1,094)
Betulin

>  <Synonyms> (1,094)
betulinol, betuline, betulinic alcohol

>  <Target> (1,094)
Others

>  <Form> (1,094)
free base

>  <CAS> (1,094)
473-98-3

>  <URL> (1,094)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
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  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
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 18 25  1  0  0  0  0
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 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1098

>  <Formula> (1,095)
C22H18O10

>  <MolWeight> (1,095)
442.37232

>  <Cat> (1,095)
S3925

>  <Name> (1,095)
(-)-Epicatechin gallate

>  <Synonyms> (1,095)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (1,095)
Others

>  <Form> (1,095)
free base

>  <CAS> (1,095)
1257-08-5

>  <URL> (1,095)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/09292410502D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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700874-71-1 

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>  <Formula> (1,100)
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>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
c-Met 

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
1029712-80-8

>  <URL> (1,100)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/09292410502D

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AMD3100 

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CXCR

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Octahydrochloride 

>  <CAS> (1,101)
155148-31-5

>  <URL> (1,101)
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56293-29-9

>  <URL> (1,102)
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396129-53-6

>  <URL> (1,103)
http://www.selleckchem.com/products/ly364947.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,104)
1108

>  <Formula> (1,104)
C6H15ClN4O2

>  <MolWeight> (1,104)
210.6619

>  <Cat> (1,104)
S3174

>  <Name> (1,104)
L-Arginine HCl

>  <Synonyms> (1,104)
N/A 

>  <Target> (1,104)
NOS

>  <Form> (1,104)
HCl

>  <CAS> (1,104)
1119-34-2

>  <URL> (1,104)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,105)
1109

>  <Formula> (1,105)
C19H22Cl2FN3O3

>  <MolWeight> (1,105)
430.3006832

>  <Cat> (1,105)
S3055

>  <Name> (1,105)
Besifloxacin HCl (Besivance)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Others

>  <Form> (1,105)
Hydrochloride

>  <CAS> (1,105)
405165-61-9

>  <URL> (1,105)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
PD168393.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,106)
1110

>  <Formula> (1,106)
C17H13BrN4O

>  <MolWeight> (1,106)
369.21532

>  <Cat> (1,106)
S7039

>  <Name> (1,106)
PD168393

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
EGFR

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
194423-15-9

>  <URL> (1,106)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,107)
1111

>  <Formula> (1,107)
C19H24ClN9O

>  <MolWeight> (1,107)
429.90656

>  <Cat> (1,107)
S8032

>  <Name> (1,107)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Syk

>  <Form> (1,107)
Hydrochloride

>  <CAS> (1,107)
1370261-97-4,1370261-96-3(free base)

>  <URL> (1,107)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,108)
1112

>  <Formula> (1,108)
C65H101N17O16S

>  <MolWeight> (1,108)
1408.66674

>  <Cat> (1,108)
S4146

>  <Name> (1,108)
Bacitracin

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Antifection

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
1405-87-4

>  <URL> (1,108)
http://www.selleckchem.com/products/bacitracin.html

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/09292410502D

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A   39
3.5H2O
M  END
>  <Mol_ID> (1,109)
1113

>  <Formula> (1,109)
C18H16N8Na2O7RS3

>  <MolWeight> (1,109)
598.54358

>  <Cat> (1,109)
S4158

>  <Name> (1,109)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
Antifection

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
104376-79-6

>  <URL> (1,109)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/09292410502D

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 19 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1114

>  <Formula> (1,110)
C18H32ClN3O8P2

>  <MolWeight> (1,110)
515.862502

>  <Cat> (1,110)
S4157

>  <Name> (1,110)
Chloroquine Phosphate

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <Form> (1,110)
Diphosphate

>  <CAS> (1,110)
50-63-5

>  <URL> (1,110)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    7.9653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0881    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5023    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    7.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 20  1  0  0  0  0
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 21 24  2  0  0  0  0
 24 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
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1115

>  <Formula> (1,111)
C22H24Cl2N2O8

>  <MolWeight> (1,111)
515.34056

>  <Cat> (1,111)
S4156

>  <Name> (1,111)
Chlortetracycline HCl

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
Antifection

>  <Form> (1,111)
Hydrochloride

>  <CAS> (1,111)
64-72-2

>  <URL> (1,111)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

$$$$
Eprazinone 2HCl.cdx
csChFnd80/09292410502D

 30 30  0  0  0  0  0  0  0  0999 V2000
   12.8251    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8251    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   11.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0375   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2499   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6748   12.6000    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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  3  7  1  0  0  0  0
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  6 10  2  0  0  0  0
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 11 15  1  0  0  0  0
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 26 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,112)
1116

>  <Formula> (1,112)
C24H34Cl2N2O2

>  <MolWeight> (1,112)
453.44496

>  <Cat> (1,112)
S4137

>  <Name> (1,112)
Eprazinone 2HCl

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Free Base

>  <Form> (1,112)
HCl

>  <CAS> (1,112)
10402-53-6

>  <URL> (1,112)
http://www.selleckchem.com/products/eprazinone-2hcl.html

$$$$
CNX-2006.cdx
csChFnd80/09292410502D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1117

>  <Formula> (1,113)
C26H27F4N7O2

>  <MolWeight> (1,113)
545.5318928

>  <Cat> (1,113)
S7206

>  <Name> (1,113)
CNX-2006

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
EGFR

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
1375465-09-0

>  <URL> (1,113)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
untitled.cdx
csChFnd80/09292410502D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,114)
1118

>  <Formula> (1,114)
C24H25ClN6O

>  <MolWeight> (1,114)
448.9479

>  <Cat> (1,114)
S7106

>  <Name> (1,114)
AZD3463

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
ALK

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
1356962-20-3

>  <URL> (1,114)
http://www.selleckchem.com/products/azd3463.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/09292410502D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    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
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   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
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  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
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,115)
1119

>  <Formula> (1,115)
C21H44O3

>  <MolWeight> (1,115)
344.57226

>  <Cat> (1,115)
S3982

>  <Name> (1,115)
Batyl alcohol

>  <Synonyms> (1,115)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,115)
Immunology & Inflammation related

>  <Form> (1,115)
free base

>  <CAS> (1,115)
544-62-7

>  <URL> (1,115)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,116)
1120

>  <Formula> (1,116)
C7H8O2

>  <MolWeight> (1,116)
124.13722

>  <Cat> (1,116)
S3872

>  <Name> (1,116)
Guaiacol

>  <Synonyms> (1,116)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,116)
Others

>  <Form> (1,116)
free base

>  <CAS> (1,116)
32994

>  <URL> (1,116)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,117)
1121

>  <Formula> (1,117)
C20H22O9

>  <MolWeight> (1,117)
406.38328

>  <Cat> (1,117)
S3906

>  <Name> (1,117)
Astragalus polyphenols

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
Immunology & Inflammation related

>  <Form> (1,117)
free base

>  <CAS> (1,117)
82373-94-2

>  <URL> (1,117)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/09292410502D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
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1122

>  <Formula> (1,118)
C35H49NO9

>  <MolWeight> (1,118)
627.76486

>  <Cat> (1,118)
S3907

>  <Name> (1,118)
Bulleyaconi cine A

>  <Synonyms> (1,118)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (1,118)
Sodium channel

>  <Form> (1,118)
free base

>  <CAS> (1,118)
107668-79-1

>  <URL> (1,118)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3909 Catalpol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,119)
1123

>  <Formula> (1,119)
C15H22O10

>  <MolWeight> (1,119)
362.32918

>  <Cat> (1,119)
S3909

>  <Name> (1,119)
Catalpol

>  <Synonyms> (1,119)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
2415-24-9

>  <URL> (1,119)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/09292410502D

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1124

>  <Formula> (1,120)
C17H14O4

>  <MolWeight> (1,120)
282.29066

>  <Cat> (1,120)
S3910

>  <Name> (1,120)
4',7-Dimethoxyisoflavone

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Others

>  <Form> (1,120)
free base

>  <CAS> (1,120)
1157-39-7

>  <URL> (1,120)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/09292410502D

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1125

>  <Formula> (1,121)
C15H14O7

>  <MolWeight> (1,121)
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>  <Cat> (1,121)
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>  <Name> (1,121)
(-)-epigallocatechin

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
970-74-1

>  <URL> (1,121)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,122)
1126

>  <Formula> (1,122)
C42H72O14

>  <MolWeight> (1,122)
801.01268

>  <Cat> (1,122)
S3923

>  <Name> (1,122)
Ginsenoside Rg1

>  <Synonyms> (1,122)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,122)
Others

>  <Form> (1,122)
free base

>  <CAS> (1,122)
22427-39-0

>  <URL> (1,122)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,123)
1127

>  <Formula> (1,123)
C54H92O23

>  <MolWeight> (1,123)
1109.29448

>  <Cat> (1,123)
S3924

>  <Name> (1,123)
Ginsenoside Rb1

>  <Synonyms> (1,123)
Gypenoside ¢ó

>  <Target> (1,123)
Others

>  <Form> (1,123)
free base

>  <CAS> (1,123)
41753-43-9

>  <URL> (1,123)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,124)
1128

>  <Formula> (1,124)
C21H20O8

>  <MolWeight> (1,124)
400.3787

>  <Cat> (1,124)
S2254

>  <Name> (1,124)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,124)
DMEP

>  <Target> (1,124)
Microtubule Associated

>  <Form> (1,124)
free base

>  <CAS> (1,124)
6559-91-7

>  <URL> (1,124)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/09292410502D

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    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    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 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  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 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 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
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,125)
1129

>  <Formula> (1,125)
C26H45NO6S

>  <MolWeight> (1,125)
499.7036

>  <Cat> (1,125)
S3865

>  <Name> (1,125)
Taurochenodeoxycholic acid

>  <Synonyms> (1,125)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,125)
Others

>  <Form> (1,125)
free base

>  <CAS> (1,125)
516-35-8

>  <URL> (1,125)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3868 Harmine.cdx
csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    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  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  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  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
M  END
>  <Mol_ID> (1,126)
1130

>  <Formula> (1,126)
C13H12N2O

>  <MolWeight> (1,126)
212.24718

>  <Cat> (1,126)
S3868

>  <Name> (1,126)
Harmine

>  <Synonyms> (1,126)
telepathine

>  <Target> (1,126)
PPAR¦Ã,MAO-A

>  <Form> (1,126)
free base

>  <CAS> (1,126)
442-51-3

>  <URL> (1,126)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1131

>  <Formula> (1,127)
C8H8O4

>  <MolWeight> (1,127)
168.14672

>  <Cat> (1,127)
S3869

>  <Name> (1,127)
Methyl protocatechuate

>  <Synonyms> (1,127)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,127)
Others

>  <Form> (1,127)
free base

>  <CAS> (1,127)
2150-43-8

>  <URL> (1,127)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   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
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    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  1  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  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,128)
1132

>  <Formula> (1,128)
C7H14O6

>  <MolWeight> (1,128)
194.18246

>  <Cat> (1,128)
S3870

>  <Name> (1,128)
D-Pinitol

>  <Synonyms> (1,128)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,128)
Others

>  <Form> (1,128)
free base

>  <CAS> (1,128)
10284-63-6

>  <URL> (1,128)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/09292410502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1133

>  <Formula> (1,129)
C6H15NO9S

>  <MolWeight> (1,129)
277.2496

>  <Cat> (1,129)
S3850

>  <Name> (1,129)
Glucosamine sulfate

>  <Synonyms> (1,129)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,129)
Others

>  <Form> (1,129)
sulfate

>  <CAS> (1,129)
29031-19-4

>  <URL> (1,129)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,130)
1134

>  <Formula> (1,130)
C10H16O

>  <MolWeight> (1,130)
152.23344

>  <Cat> (1,130)
S3851

>  <Name> (1,130)
Camphor

>  <Synonyms> (1,130)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,130)
Others

>  <Form> (1,130)
free base

>  <CAS> (1,130)
76-22-2

>  <URL> (1,130)
http://www.selleckchem.com/products/camphor.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  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
M  END
>  <Mol_ID> (1,131)
1135

>  <Formula> (1,131)
C12H14O4

>  <MolWeight> (1,131)
222.23716

>  <Cat> (1,131)
S3855

>  <Name> (1,131)
Ethyl ferulate

>  <Synonyms> (1,131)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,131)
Others

>  <Form> (1,131)
free base

>  <CAS> (1,131)
4046-02-0

>  <URL> (1,131)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    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
    1.2168    2.0975    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
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1136

>  <Formula> (1,132)
C4H6N4O3

>  <MolWeight> (1,132)
158.11544

>  <Cat> (1,132)
S3856

>  <Name> (1,132)
Allantoin

>  <Synonyms> (1,132)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,132)
Others

>  <Form> (1,132)
free base

>  <CAS> (1,132)
97-59-6

>  <URL> (1,132)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    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  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
1137

>  <Formula> (1,133)
C7H8O2

>  <MolWeight> (1,133)
124.13722

>  <Cat> (1,133)
S3857

>  <Name> (1,133)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,133)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,133)
Others

>  <Form> (1,133)
free base

>  <CAS> (1,133)
623-05-2

>  <URL> (1,133)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1138

>  <Formula> (1,134)
C8H10O3

>  <MolWeight> (1,134)
154.1632

>  <Cat> (1,134)
S3859

>  <Name> (1,134)
Vanillyl Alcohol

>  <Synonyms> (1,134)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (1,134)
Others

>  <Form> (1,134)
free base

>  <CAS> (1,134)
498-00-0

>  <URL> (1,134)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  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
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1139

>  <Formula> (1,135)
C15H24N2O

>  <MolWeight> (1,135)
248.36386

>  <Cat> (1,135)
S3895

>  <Name> (1,135)
Sophoridine

>  <Synonyms> (1,135)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,135)
Others

>  <Form> (1,135)
free base

>  <CAS> (1,135)
6882-68-4

>  <URL> (1,135)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/09292410502D

 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
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,136)
1140

>  <Formula> (1,136)
C21H24O6

>  <MolWeight> (1,136)
372.41166

>  <Cat> (1,136)
S3897

>  <Name> (1,136)
(-)-Arctigenin

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Others

>  <Form> (1,136)
free base

>  <CAS> (1,136)
7770-78-7

>  <URL> (1,136)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/09292410502D

 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> (1,137)
1141

>  <Formula> (1,137)
C20H16N2O5

>  <MolWeight> (1,137)
364.35144

>  <Cat> (1,137)
S3898

>  <Name> (1,137)
Hydroxy Camptothecine

>  <Synonyms> (1,137)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,137)
DNA topoisomerase I

>  <Form> (1,137)
free base

>  <CAS> (1,137)
64439-81-2

>  <URL> (1,137)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 36  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1142

>  <Formula> (1,138)
C30H48O4

>  <MolWeight> (1,138)
472.69972

>  <Cat> (1,138)
S3899

>  <Name> (1,138)
Hederagenin

>  <Synonyms> (1,138)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,138)
Others

>  <Form> (1,138)
free base

>  <CAS> (1,138)
465-99-6

>  <URL> (1,138)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/09292410502D

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 10  5  1  0  0  0  0
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 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
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 21 10  1  0  0  0  0
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 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 19 17  1  0  0  0  0
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 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1143

>  <Formula> (1,139)
C30H46O3

>  <MolWeight> (1,139)
454.68444

>  <Cat> (1,139)
S3900

>  <Name> (1,139)
Betulonic acid

>  <Synonyms> (1,139)
Liquidambaric acid

>  <Target> (1,139)
Others

>  <Form> (1,139)
free base

>  <CAS> (1,139)
4481-62-3

>  <URL> (1,139)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
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    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
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 13  5  1  0  0  0  0
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 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,140)
1144

>  <Formula> (1,140)
C16H17NO4

>  <MolWeight> (1,140)
287.31048

>  <Cat> (1,140)
S3903

>  <Name> (1,140)
Lycorine

>  <Synonyms> (1,140)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,140)
acetylcholinesterase 

>  <Form> (1,140)
free base

>  <CAS> (1,140)
476-28-8

>  <URL> (1,140)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,141)
1145

>  <Formula> (1,141)
C20H30O3

>  <MolWeight> (1,141)
318.4504

>  <Cat> (1,141)
S3905

>  <Name> (1,141)
Iso-Steviol

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Others

>  <Form> (1,141)
free base

>  <CAS> (1,141)
27975-19-5

>  <URL> (1,141)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.2000    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    5.6000    0.0000 O   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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    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    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
  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  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
1146

>  <Formula> (1,142)
C10H12O2

>  <MolWeight> (1,142)
164.20108

>  <Cat> (1,142)
S4761

>  <Name> (1,142)
Thymoquinone

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
490-91-5

>  <URL> (1,142)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  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  2  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1147

>  <Formula> (1,143)
C19H15N3O

>  <MolWeight> (1,143)
301.3419

>  <Cat> (1,143)
S3816

>  <Name> (1,143)
Dehydroevodiamine

>  <Synonyms> (1,143)
DHED

>  <Target> (1,143)
Others

>  <Form> (1,143)
inner salt

>  <CAS> (1,143)
67909-49-3

>  <URL> (1,143)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
1148

>  <Formula> (1,144)
C22H22O11

>  <MolWeight> (1,144)
462.40348

>  <Cat> (1,144)
S3818

>  <Name> (1,144)
Tectoridin

>  <Synonyms> (1,144)
Shekanin

>  <Target> (1,144)
Others

>  <Form> (1,144)
free base

>  <CAS> (1,144)
611-40-5

>  <URL> (1,144)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    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  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 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,145)
1149

>  <Formula> (1,145)
C9H8O4

>  <MolWeight> (1,145)
180.15742

>  <Cat> (1,145)
S4789

>  <Name> (1,145)
5-Acetylsalicylic acid

>  <Synonyms> (1,145)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (1,145)
Immunology & Inflammation related

>  <Form> (1,145)
free base

>  <CAS> (1,145)
13110-96-8

>  <URL> (1,145)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,146)
1150

>  <Formula> (1,146)
C17H28O2

>  <MolWeight> (1,146)
264.40302

>  <Cat> (1,146)
S4793

>  <Name> (1,146)
Cedryl acetate

>  <Synonyms> (1,146)
Cedrol acetate, Cedranyl acetate

>  <Target> (1,146)
Others

>  <Form> (1,146)
free base

>  <CAS> (1,146)
77-54-3

>  <URL> (1,146)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    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  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  7  1  0  0  0  0
  6 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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1151

>  <Formula> (1,147)
C11H11NO2

>  <MolWeight> (1,147)
189.21054

>  <Cat> (1,147)
S4809

>  <Name> (1,147)
3-Indolepropionic acid

>  <Synonyms> (1,147)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (1,147)
Others

>  <Form> (1,147)
free base

>  <CAS> (1,147)
830-96-6

>  <URL> (1,147)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    6.0622    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
    2.4249    0.7000    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    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   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  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
  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 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1152

>  <Formula> (1,148)
C11H10O3

>  <MolWeight> (1,148)
190.1953

>  <Cat> (1,148)
S4780

>  <Name> (1,148)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
Others

>  <Form> (1,148)
free base

>  <CAS> (1,148)
2555-28-4

>  <URL> (1,148)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    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
    3.6373    2.8000    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
    7.2746    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
    3.6373    4.2000    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
    6.0622    4.2000    0.0000 O   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
    0.0000    0.7000    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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1153

>  <Formula> (1,149)
C10H12O4

>  <MolWeight> (1,149)
196.19988

>  <Cat> (1,149)
S4781

>  <Name> (1,149)
Xanthoxyline

>  <Synonyms> (1,149)
Brevifolin

>  <Target> (1,149)
Others

>  <Form> (1,149)
free base

>  <CAS> (1,149)
90-24-4

>  <URL> (1,149)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    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
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   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
  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  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1154

>  <Formula> (1,150)
C8H7NS

>  <MolWeight> (1,150)
149.21288

>  <Cat> (1,150)
S4783

>  <Name> (1,150)
Benzyl isothiocyanate

>  <Synonyms> (1,150)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,150)
Others

>  <Form> (1,150)
free base

>  <CAS> (1,150)
622-78-6

>  <URL> (1,150)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  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
  4  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
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1155

>  <Formula> (1,151)
C6H6N2O2

>  <MolWeight> (1,151)
138.12404

>  <Cat> (1,151)
S4785

>  <Name> (1,151)
Nicotinamide N-oxide

>  <Synonyms> (1,151)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,151)
Others

>  <Form> (1,151)
free base

>  <CAS> (1,151)
1986-81-8

>  <URL> (1,151)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/09292410502D

 15 15  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
    2.4249    3.5000    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    5.6000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   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
    1.2124    1.4000    0.0000 O   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
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    7.2746    2.1000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1156

>  <Formula> (1,152)
C10H12O5

>  <MolWeight> (1,152)
212.19928

>  <Cat> (1,152)
S4787

>  <Name> (1,152)
Methyl syringate

>  <Synonyms> (1,152)
Syringic Acid Methyl Ester

>  <Target> (1,152)
TRPA1 

>  <Form> (1,152)
free base

>  <CAS> (1,152)
884-35-5

>  <URL> (1,152)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  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  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1157

>  <Formula> (1,153)
C10H12O2

>  <MolWeight> (1,153)
164.20108

>  <Cat> (1,153)
S4771

>  <Name> (1,153)
¦Â-thujaplicin

>  <Synonyms> (1,153)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,153)
Others

>  <Form> (1,153)
free base

>  <CAS> (1,153)
499-44-5

>  <URL> (1,153)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    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
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    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  1  0  0  0  0
  4  9  1  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 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,154)
1158

>  <Formula> (1,154)
C21H30O4

>  <MolWeight> (1,154)
346.4605

>  <Cat> (1,154)
S4775

>  <Name> (1,154)
Cortodoxone

>  <Synonyms> (1,154)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (1,154)
Glucocorticoid Receptor

>  <Form> (1,154)
free base

>  <CAS> (1,154)
152-58-9

>  <URL> (1,154)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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
    3.6373    4.2000    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    1.4000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    3.6373    0.0000    0.0000 O   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
    1.2124    0.0000    0.0000 O   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  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  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1159

>  <Formula> (1,155)
C11H8O3

>  <MolWeight> (1,155)
188.17942

>  <Cat> (1,155)
S4777

>  <Name> (1,155)
Plumbagin

>  <Synonyms> (1,155)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,155)
Others

>  <Form> (1,155)
free base

>  <CAS> (1,155)
481-42-5

>  <URL> (1,155)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    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
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1160

>  <Formula> (1,156)
C15H12O2

>  <MolWeight> (1,156)
224.25458

>  <Cat> (1,156)
S4763

>  <Name> (1,156)
4-Hydroxychalcone

>  <Synonyms> (1,156)
P-Cinnamoylphenol

>  <Target> (1,156)
Others

>  <Form> (1,156)
free base

>  <CAS> (1,156)
20426-12-4

>  <URL> (1,156)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1161

>  <Formula> (1,157)
C9H10O4

>  <MolWeight> (1,157)
182.1733

>  <Cat> (1,157)
S4765

>  <Name> (1,157)
Syringaldehyde

>  <Synonyms> (1,157)
Syringic aldehyde

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
134-96-3

>  <URL> (1,157)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4768 Melibiose.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1162

>  <Formula> (1,158)
C12H22O11

>  <MolWeight> (1,158)
342.29648

>  <Cat> (1,158)
S4768

>  <Name> (1,158)
Melibiose

>  <Synonyms> (1,158)
Galalpha1-6Glcbeta

>  <Target> (1,158)
Others

>  <Form> (1,158)
free base

>  <CAS> (1,158)
585-99-9

>  <URL> (1,158)
http://www.selleckchem.com/products/melibiose.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1163

>  <Formula> (1,159)
C9H12N2O6

>  <MolWeight> (1,159)
244.20138

>  <Cat> (1,159)
S4807

>  <Name> (1,159)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,159)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,159)
Others

>  <Form> (1,159)
free base

>  <CAS> (1,159)
3083-77-0

>  <URL> (1,159)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/09292410502D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223    4.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9869   13.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,160)
1164

>  <Formula> (1,160)
C76H52O46

>  <MolWeight> (1,160)
1701.19848

>  <Cat> (1,160)
S3951

>  <Name> (1,160)
Tannic acid

>  <Synonyms> (1,160)
Gallotannic acid

>  <Target> (1,160)
CXCR4 

>  <Form> (1,160)
free base

>  <CAS> (1,160)
1401-55-4

>  <URL> (1,160)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,161)
1165

>  <Formula> (1,161)
C15H10O2

>  <MolWeight> (1,161)
222.2387

>  <Cat> (1,161)
S3967

>  <Name> (1,161)
Flavone

>  <Synonyms> (1,161)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,161)
Others

>  <Form> (1,161)
free base

>  <CAS> (1,161)
525-82-6

>  <URL> (1,161)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    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
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,162)
1166

>  <Formula> (1,162)
C7H6O4

>  <MolWeight> (1,162)
154.12014

>  <Cat> (1,162)
S3975

>  <Name> (1,162)
Protocatechuic acid

>  <Synonyms> (1,162)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
99-50-3

>  <URL> (1,162)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    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  2  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
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  8 10  2  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> (1,163)
1167

>  <Formula> (1,163)
C11H10O2

>  <MolWeight> (1,163)
174.1959

>  <Cat> (1,163)
S3978

>  <Name> (1,163)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (1,163)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
1552-94-9

>  <URL> (1,163)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/09292410502D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    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  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
  2 21  1  6  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 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
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1168

>  <Formula> (1,164)
C20H22N4O10S

>  <MolWeight> (1,164)
510.47448

>  <Cat> (1,164)
S4813

>  <Name> (1,164)
Cefuroxime axetil

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Antifection

>  <Form> (1,164)
free base

>  <CAS> (1,164)
64544-07-6

>  <URL> (1,164)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/09292410502D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    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
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1169

>  <Formula> (1,165)
C2H3KO2

>  <MolWeight> (1,165)
98.14232

>  <Cat> (1,165)
S4843

>  <Name> (1,165)
Potassium acetate

>  <Synonyms> (1,165)
Diuretic salt, Potassium ethanoate

>  <Target> (1,165)
Others

>  <Form> (1,165)
potassium salt

>  <CAS> (1,165)
127-08-2

>  <URL> (1,165)
http://www.selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/09292410502D

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    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    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
  2 38  1  6  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  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  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
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1170

>  <Formula> (1,166)
C23H32ClN5O9S2

>  <MolWeight> (1,166)
622.11128

>  <Cat> (1,166)
S4844

>  <Name> (1,166)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Others

>  <Form> (1,166)
hydrochloride, hydrate

>  <CAS> (1,166)
147816-24-8

>  <URL> (1,166)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/09292410502D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  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
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,167)
1171

>  <Formula> (1,167)
C18H25Cl2N9O4S3

>  <MolWeight> (1,167)
598.55

>  <Cat> (1,167)
S5005

>  <Name> (1,167)
Cefotiam hydrochloride

>  <Synonyms> (1,167)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (1,167)
Antifection

>  <Form> (1,167)
dihydrochloride

>  <CAS> (1,167)
66309-69-1

>  <URL> (1,167)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1172

>  <Formula> (1,168)
C11H13BrN2O5

>  <MolWeight> (1,168)
333.13532

>  <Cat> (1,168)
S5009

>  <Name> (1,168)
Brivudine

>  <Synonyms> (1,168)
BVDU

>  <Target> (1,168)
Antifection

>  <Form> (1,168)
free base

>  <CAS> (1,168)
69304-47-8

>  <URL> (1,168)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   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
    7.2742    2.7915    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
  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  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
M  END
>  <Mol_ID> (1,169)
1173

>  <Formula> (1,169)
C8H8O3

>  <MolWeight> (1,169)
152.14732

>  <Cat> (1,169)
S3985

>  <Name> (1,169)
Methyl 4-hydroxybenzoate

>  <Synonyms> (1,169)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (1,169)
Others

>  <Form> (1,169)
free base

>  <CAS> (1,169)
99-76-3

>  <URL> (1,169)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    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
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1174

>  <Formula> (1,170)
C10H12O

>  <MolWeight> (1,170)
148.20168

>  <Cat> (1,170)
S3990

>  <Name> (1,170)
Trans-Anethole

>  <Synonyms> (1,170)
4-Propenylanisole

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
4180-23-8

>  <URL> (1,170)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    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
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1175

>  <Formula> (1,171)
C15H18

>  <MolWeight> (1,171)
198.30342

>  <Cat> (1,171)
S3995

>  <Name> (1,171)
Guaiazulene

>  <Synonyms> (1,171)
azulon, Vetivazulen

>  <Target> (1,171)
Others

>  <Form> (1,171)
free base

>  <CAS> (1,171)
489-84-9

>  <URL> (1,171)
http://www.selleckchem.com/products/guaiazulene.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    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  6  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1176

>  <Formula> (1,172)
C8H14O2S2

>  <MolWeight> (1,172)
206.32556

>  <Cat> (1,172)
S3996

>  <Name> (1,172)
Thioctic acid

>  <Synonyms> (1,172)
DL-¦Á-Lipoic Acid

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
1077-28-7

>  <URL> (1,172)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    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  1  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  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,173)
1177

>  <Formula> (1,173)
C7H11NO4

>  <MolWeight> (1,173)
173.16654

>  <Cat> (1,173)
S3997

>  <Name> (1,173)
Oxaceprol

>  <Synonyms> (1,173)
N-acetyl-L-hydroxyproline

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
33996-33-7

>  <URL> (1,173)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    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
  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
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,174)
1178

>  <Formula> (1,174)
C8H14O2S2

>  <MolWeight> (1,174)
206.32556

>  <Cat> (1,174)
S3998

>  <Name> (1,174)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,174)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,174)
Others

>  <Form> (1,174)
free base

>  <CAS> (1,174)
1200-22-2

>  <URL> (1,174)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    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
  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
  3 19  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 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1179

>  <Formula> (1,175)
C15H18O3

>  <MolWeight> (1,175)
246.30162

>  <Cat> (1,175)
S3999

>  <Name> (1,175)
¦Á-santonin

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Others

>  <Form> (1,175)
free base

>  <CAS> (1,175)
481-06-1

>  <URL> (1,175)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (1,176)
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>  <CAS> (1,176)
68401-81-0

>  <URL> (1,176)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
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csChFnd80/09292410502D

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>  <Name> (1,177)
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>  <Synonyms> (1,177)
TMC-207

>  <Target> (1,177)
Antifection

>  <Form> (1,177)
fumarate

>  <CAS> (1,177)
845533-86-0

>  <URL> (1,177)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/09292410502D

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>  <Formula> (1,178)
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>  <Cat> (1,178)
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BMS-650032

>  <Target> (1,178)
hepatitis C virus enzyme serine protease NS

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free base

>  <CAS> (1,178)
630420-16-5

>  <URL> (1,178)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/09292410502D

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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (1,179)
1183

>  <Formula> (1,179)
C25H25F3N4O6

>  <MolWeight> (1,179)
534.4844096

>  <Cat> (1,179)
S5007

>  <Name> (1,179)
Delamanid

>  <Synonyms> (1,179)
OPC-67683

>  <Target> (1,179)
Others

>  <Form> (1,179)
free base

>  <CAS> (1,179)
681492-22-8

>  <URL> (1,179)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/09292410502D

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 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (1,180)
1184

>  <Formula> (1,180)
C38H47N5O7S2

>  <MolWeight> (1,180)
749.93908

>  <Cat> (1,180)
S5015

>  <Name> (1,180)
TMC-435, TMC-435350

>  <Synonyms> (1,180)
TMC-435, TMC-435350

>  <Target> (1,180)
HCV NS3/4A protease

>  <Form> (1,180)
free base

>  <CAS> (1,180)
923604-59-5

>  <URL> (1,180)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/09292410502D

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    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> (1,181)
1185

>  <Formula> (1,181)
C16H12O6

>  <MolWeight> (1,181)
300.26288

>  <Cat> (1,181)
S3879

>  <Name> (1,181)
kaempferide

>  <Synonyms> (1,181)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,181)
Others

>  <Form> (1,181)
free base

>  <CAS> (1,181)
491-54-3
491-54-3

>  <URL> (1,181)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,182)
1186

>  <Formula> (1,182)
C37H70N2O12

>  <MolWeight> (1,182)
734.9579

>  <Cat> (1,182)
S4978

>  <Name> (1,182)
Azathramycin

>  <Synonyms> (1,182)
Azaerythromycin A, Azaerythromycin

>  <Target> (1,182)
Anti-infection

>  <CAS> (1,182)
76801-85-9

>  <URL> (1,182)
http://selleckchem.com/products/azathramycin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,183)
1187

>  <Formula> (1,183)
C30H50O5

>  <MolWeight> (1,183)
490.715

>  <Cat> (1,183)
S4981

>  <Name> (1,183)
Cyclogalegenol

>  <Synonyms> (1,183)
Astramembrangenin, Cyclosieversigenin

>  <Target> (1,183)
Telomerase

>  <CAS> (1,183)
78574-94-4

>  <URL> (1,183)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4990 TBHQ.cdx
csChFnd80/09292410502D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,184)
1188

>  <Formula> (1,184)
C10H14O2

>  <MolWeight> (1,184)
166.21696

>  <Cat> (1,184)
S4990

>  <Name> (1,184)
TBHQ

>  <Synonyms> (1,184)
Tert-butylhydroquinone

>  <Target> (1,184)
Nrf2

>  <Form> (1,184)
free base

>  <CAS> (1,184)
1948-33-0

>  <URL> (1,184)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,185)
1189

>  <Formula> (1,185)
C17H27NO4

>  <MolWeight> (1,185)
309.40058

>  <Cat> (1,185)
S5023

>  <Name> (1,185)
Nadolol

>  <Synonyms> (1,185)
Corgard, Solgol, Anabet

>  <Target> (1,185)
Androgen Receptor

>  <Form> (1,185)
free base

>  <CAS> (1,185)
42200-33-9

>  <URL> (1,185)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,186)
1190

>  <Formula> (1,186)
C21H20O10

>  <MolWeight> (1,186)
432.3775

>  <Cat> (1,186)
S3776

>  <Name> (1,186)
Sophoricoside

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Immunology & Inflammation related

>  <CAS> (1,186)
152-95-4

>  <URL> (1,186)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,187)
1191

>  <Formula> (1,187)
C17H23ClN2OS

>  <MolWeight> (1,187)
338.89532

>  <Cat> (1,187)
S4878

>  <Name> (1,187)
Neticonazole Hydrochloride

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
Anti-infection

>  <Form> (1,187)
hydrochloride 

>  <CAS> (1,187)
130773-02-3

>  <URL> (1,187)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,188)
1192

>  <Formula> (1,188)
C63H91CoN13O14P

>  <MolWeight> (1,188)
1344.382301

>  <Cat> (1,188)
S4994

>  <Name> (1,188)
Methylcobalamin

>  <Synonyms> (1,188)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,188)
Vitamin

>  <Form> (1,188)
inner salt

>  <CAS> (1,188)
13422-55-4

>  <URL> (1,188)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,189)
1193

>  <Formula> (1,189)
C14H18N2O

>  <MolWeight> (1,189)
230.30552

>  <Cat> (1,189)
S4837

>  <Name> (1,189)
Ibudilast

>  <Synonyms> (1,189)
KC-404, AV411, MN166

>  <Target> (1,189)
PDE

>  <Form> (1,189)
free base

>  <CAS> (1,189)
50847-11-5

>  <URL> (1,189)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/09292410502D

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121125  1  0  0  0  0
122123  1  0  0  0  0
125122  1  0  0  0  0
123124  1  0  0  0  0
 17128  2  0  0  0  0
M  END
>  <Mol_ID> (1,190)
1194

>  <Formula> (1,190)
C88H100Cl2N10O28

>  <MolWeight> (1,190)
1816.6918

>  <Cat> (1,190)
S4848

>  <Name> (1,190)
Dalbavancin

>  <Synonyms> (1,190)
zeven

>  <Target> (1,190)
Anti-infection

>  <Form> (1,190)
free base

>  <CAS> (1,190)
171500-79-1

>  <URL> (1,190)
http://selleckchem.com/products/dalbavancin.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/09292410502D

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   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    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  6  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  6  0  0  0
  5  9  1  0  0  0  0
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 21 27  1  0  0  0  0
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 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1195

>  <Formula> (1,191)
C28H54GdN5O20

>  <MolWeight> (1,191)
937.99986

>  <Cat> (1,191)
S4852

>  <Name> (1,191)
Gadopentetate Dimeglumine

>  <Synonyms> (1,191)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,191)
Others

>  <Form> (1,191)
dimeglumine salt

>  <CAS> (1,191)
86050-77-3

>  <URL> (1,191)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S5006 Teprenone.cdx
csChFnd80/09292410502D

 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> (1,192)
1196

>  <Formula> (1,192)
C23H38O

>  <MolWeight> (1,192)
330.54722

>  <Cat> (1,192)
S5006

>  <Name> (1,192)
Teprenone

>  <Synonyms> (1,192)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,192)
Others

>  <CAS> (1,192)
6809-52-5

>  <URL> (1,192)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/09292410502D

 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
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   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4442    1.4000    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
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  8 10  2  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 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
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 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> (1,193)
1197

>  <Formula> (1,193)
C36H64Cl2N4

>  <MolWeight> (1,193)
623.82616

>  <Cat> (1,193)
S5012

>  <Name> (1,193)
Octenidine Dihydrochloride

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Anti-infection

>  <CAS> (1,193)
70775-75-6

>  <URL> (1,193)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    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
  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
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  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
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1198

>  <Formula> (1,194)
C14H10BNO3

>  <MolWeight> (1,194)
251.0451

>  <Cat> (1,194)
S5014

>  <Name> (1,194)
Crisaborole (AN2728)

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
PDE

>  <Form> (1,194)
free base

>  <CAS> (1,194)
906673-24-3

>  <URL> (1,194)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/09292410502D

 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> (1,195)
1199

>  <Formula> (1,195)
C21H27Cl3N2O3

>  <MolWeight> (1,195)
461.80968

>  <Cat> (1,195)
S4849

>  <Name> (1,195)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,195)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,195)
Histamine Receptor

>  <Form> (1,195)
dihydrochloride 

>  <CAS> (1,195)
130018-87-0

>  <URL> (1,195)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/09292410502D

 18 19  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 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    1.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 12  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
1200

>  <Formula> (1,196)
C10H10N3NaO3S

>  <MolWeight> (1,196)
275.25947

>  <Cat> (1,196)
S4869

>  <Name> (1,196)
Sulfamethoxazole sodium

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Anti-infection

>  <CAS> (1,196)
4563-84-2

>  <URL> (1,196)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6176    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712    3.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4342    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6587    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6236    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8831    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0657    5.2236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2538    0.0000    0.0000 Cl  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
  3  6  2  0  0  0  0
  4  7  2  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
  8 10  1  0  0  0  0
  9 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
 14 15  2  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
1201

>  <Formula> (1,197)
C15H14Cl3N5

>  <MolWeight> (1,197)
370.66416

>  <Cat> (1,197)
S4876

>  <Name> (1,197)
Robenidine Hydrochoride

>  <Synonyms> (1,197)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (1,197)
Anti-infection

>  <Form> (1,197)
hydrochloride 

>  <CAS> (1,197)
25875-50-7

>  <URL> (1,197)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/09292410502D

  8  7  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
    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 O   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
    2.4249    2.1000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1202

>  <Formula> (1,198)
C4H4O4

>  <MolWeight> (1,198)
116.07216

>  <Cat> (1,198)
S4952

>  <Name> (1,198)
Fumaric acid

>  <Synonyms> (1,198)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic aci

>  <Target> (1,198)
Others

>  <Form> (1,198)
free base

>  <CAS> (1,198)
110-17-8

>  <URL> (1,198)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    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  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
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1203

>  <Formula> (1,199)
C18H16O7

>  <MolWeight> (1,199)
344.31544

>  <Cat> (1,199)
S4953

>  <Name> (1,199)
Usnic acid

>  <Synonyms> (1,199)
Usniacin

>  <Target> (1,199)
Others

>  <Form> (1,199)
free base

>  <CAS> (1,199)
125-46-2

>  <URL> (1,199)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/09292410502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0580    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8711    4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629    3.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4401    5.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6506    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0793    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2896    4.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7761    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7129    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0129    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6435    2.1512    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  2  0  0  0  0
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 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1204

>  <Formula> (1,200)
C34H30N2O6S

>  <MolWeight> (1,200)
594.6768

>  <Cat> (1,200)
S2501

>  <Name> (1,200)
Pyrantel Pamoate 

>  <Synonyms> (1,200)
Pyrantel Embonate

>  <Target> (1,200)
Anti-infection

>  <Form> (1,200)
salt

>  <CAS> (1,200)
22204-24-6

>  <URL> (1,200)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/09292410502D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1205

>  <Formula> (1,201)
C3H8ClNO2S

>  <MolWeight> (1,201)
157.61912

>  <Cat> (1,201)
S4815

>  <Name> (1,201)
L-Cysteine HCl

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Others

>  <Form> (1,201)
hydrochloride 

>  <CAS> (1,201)
52-89-1

>  <URL> (1,201)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/09292410502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   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
    7.2746    4.2000    0.0000 I   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 I   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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
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 11 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1206

>  <Formula> (1,202)
C11H8I3N2NaO4

>  <MolWeight> (1,202)
635.8954

>  <Cat> (1,202)
S4816

>  <Name> (1,202)
Diatrizoate sodium

>  <Synonyms> (1,202)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (1,202)
Others

>  <CAS> (1,202)
737-31-5

>  <URL> (1,202)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4819 Saccharin.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    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  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
1207

>  <Formula> (1,203)
C7H5NO3S

>  <MolWeight> (1,203)
183.1845

>  <Cat> (1,203)
S4819

>  <Name> (1,203)
Saccharin

>  <Synonyms> (1,203)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (1,203)
Others

>  <Form> (1,203)
free base

>  <CAS> (1,203)
29769

>  <URL> (1,203)
http://selleckchem.com/products/saccharin.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    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
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  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  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 13 16  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1208

>  <Formula> (1,204)
C15H15NO3

>  <MolWeight> (1,204)
257.2845

>  <Cat> (1,204)
S4832

>  <Name> (1,204)
Tolmetin

>  <Synonyms> (1,204)
Tolectin

>  <Target> (1,204)
Immunology & Inflammation related

>  <Form> (1,204)
free base

>  <CAS> (1,204)
26171-23-3

>  <URL> (1,204)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/09292410502D

 23 24  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
    6.0622    2.8000    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
    4.8497    0.7000    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
    7.2746    2.1000    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
    6.0622    0.0000    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 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    0.7000    0.0000 C   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
    7.2746    6.3000    0.0000 O   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
    1.2124    4.2000    0.0000 Cl  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
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    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
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1209

>  <Formula> (1,205)
C16H13Cl2NO4

>  <MolWeight> (1,205)
354.18472

>  <Cat> (1,205)
S4835

>  <Name> (1,205)
Aceclofenac

>  <Synonyms> (1,205)
Preservex, Airtal

>  <Target> (1,205)
Immunology & Inflammation related

>  <Form> (1,205)
free base

>  <CAS> (1,205)
89796-99-6

>  <URL> (1,205)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4839 Mosapride.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    6.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    2.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4883    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    4.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    8.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378    7.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5502    8.4008    0.0000 F   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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  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
 16 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
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1210

>  <Formula> (1,206)
C21H25ClFN3O3

>  <MolWeight> (1,206)
421.8929032

>  <Cat> (1,206)
S4839

>  <Name> (1,206)
Mosapride

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
5-HT Receptor

>  <CAS> (1,206)
112885-41-3

>  <URL> (1,206)
http://selleckchem.com/products/mosapride.html

$$$$
S4861 Oxindole.cdx
csChFnd80/09292410502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1211

>  <Formula> (1,207)
C8H7NO

>  <MolWeight> (1,207)
133.14728

>  <Cat> (1,207)
S4861

>  <Name> (1,207)
Oxindole

>  <Synonyms> (1,207)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,207)
Others

>  <Form> (1,207)
free base

>  <CAS> (1,207)
59-48-3

>  <URL> (1,207)
http://selleckchem.com/products/oxindole.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.1414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9911    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3499    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  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  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 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
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 30  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1212

>  <Formula> (1,208)
C18H15Cl2N5O5S3

>  <MolWeight> (1,208)
548.4432

>  <Cat> (1,208)
S4874

>  <Name> (1,208)
Cefazedone

>  <Synonyms> (1,208)
Refosporen, Cefazedonum 

>  <Target> (1,208)
Anti-infection

>  <Form> (1,208)
free base

>  <CAS> (1,208)
56187-47-4

>  <URL> (1,208)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/09292410502D

 76 81  0  0  0  0  0  0  0  0999 V2000
    9.7267   11.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7300   12.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9538   10.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3012   11.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9417   13.4177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104   11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   10.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   13.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154   12.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3220   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464    8.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1696    8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4539    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 49 76  1  6  0  0  0
M  END
>  <Mol_ID> (1,209)
1213

>  <Formula> (1,209)
C50H54N8O12S4

>  <MolWeight> (1,209)
1087.27016

>  <Cat> (1,209)
S4875

>  <Name> (1,209)
Cephapirin Benzathine

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Anti-infection

>  <Form> (1,209)
salt

>  <CAS> (1,209)
97468-37-6

>  <URL> (1,209)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4882 Resorantel.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4170    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    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
  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
  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
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,210)
1214

>  <Formula> (1,210)
C13H10BrNO3

>  <MolWeight> (1,210)
308.1274

>  <Cat> (1,210)
S4882

>  <Name> (1,210)
Resorantel

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Anti-infection

>  <Form> (1,210)
free base

>  <CAS> (1,210)
20788-07-2

>  <URL> (1,210)
http://selleckchem.com/products/resorantel.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,211)
1215

>  <Formula> (1,211)
C7H16N4O4S2

>  <MolWeight> (1,211)
284.35634

>  <Cat> (1,211)
S4885

>  <Name> (1,211)
Taurolidine

>  <Synonyms> (1,211)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,211)
Anti-infection

>  <Form> (1,211)
free base

>  <CAS> (1,211)
19388-87-5

>  <URL> (1,211)
http://selleckchem.com/products/taurolidine.html

$$$$
S4886 Menbutone.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0532    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2550    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6865    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8956    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8030    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  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 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 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
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1216

>  <Formula> (1,212)
C15H14O4

>  <MolWeight> (1,212)
258.26926

>  <Cat> (1,212)
S4886

>  <Name> (1,212)
Menbutone

>  <Synonyms> (1,212)
Genabilin, Naftobil, Genabilic acid

>  <Target> (1,212)
Others

>  <CAS> (1,212)
3562-99-0

>  <URL> (1,212)
http://selleckchem.com/products/menbutone.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    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  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,213)
1217

>  <Formula> (1,213)
C6H8O6

>  <MolWeight> (1,213)
176.12412

>  <Cat> (1,213)
S4894

>  <Name> (1,213)
D-Glucurone

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Others

>  <Form> (1,213)
free base

>  <CAS> (1,213)
32449-92-6

>  <URL> (1,213)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/09292410502D

 18 19  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
    2.4249    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    4.2000    0.0000 N   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
    5.5497    2.2876    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
    2.4249    0.7000    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
    1.2124    1.4000    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
    8.4871    4.2000    0.0000 C   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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   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
    8.4870    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  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  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  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1218

>  <Formula> (1,214)
C10H9ClN4O2S

>  <MolWeight> (1,214)
284.72206

>  <Cat> (1,214)
S4898

>  <Name> (1,214)
Sulfalozine sodium

>  <Synonyms> (1,214)
sulfaclozine sodium, sulfachlopryrazine sodium

>  <Target> (1,214)
Anti-infection

>  <Form> (1,214)
free base

>  <CAS> (1,214)
102-65-8

>  <URL> (1,214)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  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
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1219

>  <Formula> (1,215)
C7H7KO5S

>  <MolWeight> (1,215)
242.29078

>  <Cat> (1,215)
S4899

>  <Name> (1,215)
Sulfogaiacol

>  <Synonyms> (1,215)
guaiacolsulfonate

>  <Target> (1,215)
Others

>  <CAS> (1,215)
1321-14-8

>  <URL> (1,215)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  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  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,216)
1220

>  <Formula> (1,216)
C15H26O

>  <MolWeight> (1,216)
222.36634

>  <Cat> (1,216)
S4938

>  <Name> (1,216)
Cedrol

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
P450 (e.g. CYP17)

>  <Form> (1,216)
free base

>  <CAS> (1,216)
77-53-2

>  <URL> (1,216)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1221

>  <Formula> (1,217)
C9H12O4

>  <MolWeight> (1,217)
184.18918

>  <Cat> (1,217)
S4942

>  <Name> (1,217)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (1,217)
Syringic alcohol, Syringyl alcohol

>  <Target> (1,217)
Anti-infection

>  <Form> (1,217)
free base

>  <CAS> (1,217)
530-56-3

>  <URL> (1,217)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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
    3.6373    4.2000    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
    1.2124    1.4000    0.0000 C   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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    1.2124    0.0000    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  2  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
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1222

>  <Formula> (1,218)
C7H6O4

>  <MolWeight> (1,218)
154.12014

>  <Cat> (1,218)
S4946

>  <Name> (1,218)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (1,218)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (1,218)
Others

>  <Form> (1,218)
free base

>  <CAS> (1,218)
303-38-8

>  <URL> (1,218)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/09292410502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    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  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1223

>  <Formula> (1,219)
C9H9N

>  <MolWeight> (1,219)
131.17446

>  <Cat> (1,219)
S4959

>  <Name> (1,219)
Skatole

>  <Synonyms> (1,219)
3-methylindole, Scatole

>  <Target> (1,219)
Anti-infection

>  <CAS> (1,219)
83-34-1

>  <URL> (1,219)
http://selleckchem.com/products/skatole.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    4.2000    0.0000 C   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
    4.8497    1.4000    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
    1.2124    3.5000    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    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
  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
  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 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1224

>  <Formula> (1,220)
C10H8O4

>  <MolWeight> (1,220)
192.16812

>  <Cat> (1,220)
S4966

>  <Name> (1,220)
4-Methylesculetin

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Immunology & Inflammation related

>  <Form> (1,220)
free base

>  <CAS> (1,220)
529-84-0

>  <URL> (1,220)
http://selleckchem.com/products/methylesculetin.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    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  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
  4 10  1  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 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  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
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
1225

>  <Formula> (1,221)
C13H6Cl5NO3

>  <MolWeight> (1,221)
401.45664

>  <Cat> (1,221)
S5017

>  <Name> (1,221)
Oxyclozanide

>  <Synonyms> (1,221)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (1,221)
Anti-infection

>  <Form> (1,221)
free base

>  <CAS> (1,221)
2277-92-1

>  <URL> (1,221)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    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
    4.1890    3.8641    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
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.1876    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    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
   10.1792    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    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  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  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
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1226

>  <Formula> (1,222)
C18H17NO3

>  <MolWeight> (1,222)
295.33248

>  <Cat> (1,222)
S5019

>  <Name> (1,222)
Indobufen

>  <Synonyms> (1,222)
Ibustrin, K 3920

>  <Target> (1,222)
Others

>  <Form> (1,222)
free base

>  <CAS> (1,222)
63610-08-2

>  <URL> (1,222)
http://selleckchem.com/products/indobufen.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8090    3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1651    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1651    1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3627    2.8059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6428    6.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    5.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662    3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    5.6131    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3727    1.8160    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
  2 20  1  1  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  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,223)
1227

>  <Formula> (1,223)
C12H14NNaO5S

>  <MolWeight> (1,223)
307.29803

>  <Cat> (1,223)
S4847

>  <Name> (1,223)
Faropenem Sodium

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Anti-infection

>  <CAS> (1,223)
122547-49-3

>  <URL> (1,223)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    2.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6511    2.9838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779    4.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7178    3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0214    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5946    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9873    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8069    2.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5605    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0394    7.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    7.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    5.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    8.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    7.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    8.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   11.6764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   11.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    9.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    9.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   12.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659    7.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    4.0607    0.0000 O   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  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
  3 10  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  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
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
  9 26  1  1  0  0  0
  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1228

>  <Formula> (1,224)
C20H18N6Na2O7S4

>  <MolWeight> (1,224)
628.63246

>  <Cat> (1,224)
S4870

>  <Name> (1,224)
Cefodizime Sodium

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Anti-infection

>  <Form> (1,224)
disodium salt

>  <CAS> (1,224)
86329-79-5

>  <URL> (1,224)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/09292410502D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    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  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 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
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 19 21  1  0  0  0  0
 20 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
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1229

>  <Formula> (1,225)
C25H36Cl2N2O3

>  <MolWeight> (1,225)
483.47094

>  <Cat> (1,225)
S5020

>  <Name> (1,225)
Tilorone dihydrochloride

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Anti-infection

>  <Form> (1,225)
dihydrochloride 

>  <CAS> (1,225)
27591-69-1

>  <URL> (1,225)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/09292410502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  6 10  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1230

>  <Formula> (1,226)
C19H18N6O6

>  <MolWeight> (1,226)
426.38282

>  <Cat> (1,226)
S4866

>  <Name> (1,226)
Nicarbazin

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Anti-infection

>  <Form> (1,226)
salt

>  <CAS> (1,226)
330-95-0

>  <URL> (1,226)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/09292410502D

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    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1058    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> (1,227)
1231

>  <Formula> (1,227)
C15H12O2

>  <MolWeight> (1,227)
224.25458

>  <Cat> (1,227)
S4937

>  <Name> (1,227)
4'-Hydroxychalcone

>  <Synonyms> (1,227)
P-Cinnamoylphenol

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
2657-25-2

>  <URL> (1,227)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
1232

>  <Formula> (1,228)
C11H12N4O3S

>  <MolWeight> (1,228)
280.30298

>  <Cat> (1,228)
S4976

>  <Name> (1,228)
Sulfalene(SMPZ)

>  <Synonyms> (1,228)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,228)
Others

>  <Form> (1,228)
free base

>  <CAS> (1,228)
152-47-6

>  <URL> (1,228)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    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  2  2  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1233

>  <Formula> (1,229)
C6H8O2

>  <MolWeight> (1,229)
112.12652

>  <Cat> (1,229)
S4983

>  <Name> (1,229)
Sorbic acid

>  <Synonyms> (1,229)
2,4-Hexadienoic acid

>  <Target> (1,229)
Others

>  <Form> (1,229)
free base

>  <CAS> (1,229)
110-44-1

>  <URL> (1,229)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/09292410502D

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    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1234

>  <Formula> (1,230)
C52H78N10O17

>  <MolWeight> (1,230)
1115.23252

>  <Cat> (1,230)
S5016

>  <Name> (1,230)
Isoprinosine

>  <Synonyms> (1,230)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,230)
Anti-infection,Immunology & Inflammation rel

>  <Form> (1,230)
salt

>  <CAS> (1,230)
36703-88-5

>  <URL> (1,230)
http://selleckchem.com/products/isoprinosine.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/09292410502D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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  4 11  1  0  0  0  0
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  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
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 12 14  1  1  0  0  0
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 36 43  1  1  0  0  0
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 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
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 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
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 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (1,231)
1235

>  <Formula> (1,231)
C47H80O18

>  <MolWeight> (1,231)
933.1273

>  <Cat> (1,231)
S3785

>  <Name> (1,231)
Notoginsenoside R1

>  <Synonyms> (1,231)
Sanchinoside R1

>  <Target> (1,231)
Others

>  <Form> (1,231)
free base

>  <CAS> (1,231)
80418-24-2

>  <URL> (1,231)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4760    0.0000    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
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1236

>  <Formula> (1,232)
C7H6O3

>  <MolWeight> (1,232)
138.12074

>  <Cat> (1,232)
S3952

>  <Name> (1,232)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,232)
protocatechuic aldehyde

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
139-85-5

>  <URL> (1,232)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,233)
1237

>  <Formula> (1,233)
C9H10O4

>  <MolWeight> (1,233)
182.1733

>  <Cat> (1,233)
S3969

>  <Name> (1,233)
Veratric acid

>  <Synonyms> (1,233)
3,4-Dimethoxybenzoic acid

>  <Target> (1,233)
Immunology & Inflammation related

>  <Form> (1,233)
free base

>  <CAS> (1,233)
34152

>  <URL> (1,233)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3971 Fusidine.cdx
csChFnd80/09292410502D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9784    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
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  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1238

>  <Formula> (1,234)
C31H48O6

>  <MolWeight> (1,234)
516.70922

>  <Cat> (1,234)
S3971

>  <Name> (1,234)
Fusidine

>  <Synonyms> (1,234)
Fusidic Acid

>  <Target> (1,234)
Anti-infection

>  <Form> (1,234)
free base

>  <CAS> (1,234)
1859240

>  <URL> (1,234)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    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
    2.4207    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    5.7555    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
   10.0477    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    7.1759    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  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
M  END
>  <Mol_ID> (1,235)
1239

>  <Formula> (1,235)
C18H33ClN2O5S

>  <MolWeight> (1,235)
424.98302

>  <Cat> (1,235)
S2830

>  <Name> (1,235)
Clindamycin

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
Others

>  <CAS> (1,235)
18323-44-9

>  <URL> (1,235)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/09292410502D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6944    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    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  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
M  END
>  <Mol_ID> (1,236)
1240

>  <Formula> (1,236)
C18H34Cl2N2O5S

>  <MolWeight> (1,236)
461.44396

>  <Cat> (1,236)
S2457

>  <Name> (1,236)
Clindamycin HCl 

>  <Target> (1,236)
50S ribosomal 

>  <Form> (1,236)
hydrochloride

>  <CAS> (1,236)
21462-39-5 

>  <URL> (1,236)
http://www.selleckchem.com/products/Clindamycin-

$$$$
GW 5074.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    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
    3.6331    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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   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    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  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  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  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
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1241

>  <Formula> (1,237)
C15H8Br2INO2

>  <MolWeight> (1,237)
520.94199

>  <Cat> (1,237)
S2872

>  <Name> (1,237)
GW5074

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Raf

>  <Form> (1,237)
free base

>  <CAS> (1,237)
220904-83-6

>  <URL> (1,237)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/09292410502D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    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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  5  1  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  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 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1242

>  <Formula> (1,238)
C20H28O2

>  <MolWeight> (1,238)
300.43512

>  <Cat> (1,238)
S1379

>  <Name> (1,238)
Isotretinoin 

>  <Synonyms> (1,238)
13-cis retinoic acid

>  <Target> (1,238)
hydroxylase

>  <Form> (1,238)
free base

>  <CAS> (1,238)
4759-48-2

>  <URL> (1,238)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
spiramycin.cdx
csChFnd80/09292410502D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  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    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  1  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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,239)
1243

>  <Formula> (1,239)
C43H74N2O14

>  <MolWeight> (1,239)
843.05266

>  <Cat> (1,239)
S4082

>  <Name> (1,239)
spiramycin

>  <Synonyms> (1,239)
Formacidine

>  <Target> (1,239)
Anti-infection

>  <CAS> (1,239)
8025-81-8

>  <URL> (1,239)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,240)
1244

>  <Formula> (1,240)
C29H36O15

>  <MolWeight> (1,240)
624.58714

>  <Cat> (1,240)
S2323

>  <Name> (1,240)
Methyl-Hesperidin

>  <Form> (1,240)
free base

>  <CAS> (1,240)
 11013-97-1

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,241)
1245

>  <Formula> (1,241)
C18H21N5O2

>  <MolWeight> (1,241)
339.39164

>  <Cat> (1,241)
S2868

>  <Name> (1,241)
Alogliptin£¨SYR-322£©

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
DPP-4

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
850649-61-5

>  <URL> (1,241)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,242)
1246

>  <Formula> (1,242)
C15H14O6

>  <MolWeight> (1,242)
290.26806

>  <Cat> (1,242)
S4722

>  <Name> (1,242)
(+)-Catechin

>  <Synonyms> (1,242)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,242)
Others

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
154-23-4

>  <URL> (1,242)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,243)
1247

>  <Formula> (1,243)
C21H18O12

>  <MolWeight> (1,243)
462.36042

>  <Cat> (1,243)
S3810

>  <Name> (1,243)
Scutellarin

>  <Synonyms> (1,243)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,243)
Others

>  <Form> (1,243)
free base

>  <CAS> (1,243)
27740-01-8

>  <URL> (1,243)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,244)
1248

>  <Formula> (1,244)
C24H25ClFN5O3

>  <MolWeight> (1,244)
485.9384032

>  <Cat> (1,244)
S1019

>  <Name> (1,244)
CI-1033 (Canertinib)

>  <Synonyms> (1,244)
PD-183805 

>  <Target> (1,244)
EGFR, HER2

>  <Form> (1,244)
Free Base

>  <CAS> (1,244)
267243-28-7

>  <URL> (1,244)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,245)
1249

>  <Formula> (1,245)
C5H6ClNO5RRu

>  <MolWeight> (1,245)
296.62784

>  <Cat> (1,245)
S7448

>  <Name> (1,245)
CORM-3

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Immunology & Inflammation related

>  <Form> (1,245)
Complex

>  <CAS> (1,245)
475473-26-8

>  <URL> (1,245)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1250

>  <Formula> (1,246)
C31H42N6O4

>  <MolWeight> (1,246)
562.70298

>  <Cat> (1,246)
S1043

>  <Name> (1,246)
Tandutinib (MLN518)

>  <Synonyms> (1,246)
CT53518

>  <Target> (1,246)
Flt

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
387867-13-2

>  <URL> (1,246)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,247)
1251

>  <Formula> (1,247)
C22H24BrFN4O2

>  <MolWeight> (1,247)
475.3539632

>  <Cat> (1,247)
S1046

>  <Name> (1,247)
Vandetanib (ZD6474)

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
VEGFR

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
443913-73-3

>  <URL> (1,247)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    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
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  3  4  1  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
1252

>  <Formula> (1,248)
C19H22FN3O3

>  <MolWeight> (1,248)
359.3946832

>  <Cat> (1,248)
S3059

>  <Name> (1,248)
Enrofloxacin

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Antifection

>  <Form> (1,248)
Free Base

>  <CAS> (1,248)
93106-60-6

>  <URL> (1,248)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
L-NAME HCl.cdx
csChFnd80/09292410502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,249)
1253

>  <Formula> (1,249)
C7H16ClN5O4

>  <MolWeight> (1,249)
269.68604

>  <Cat> (1,249)
S2877

>  <Name> (1,249)
L-NAME HCl

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
NOS

>  <Form> (1,249)
Hydrochloride

>  <CAS> (1,249)
51298-62-5

>  <URL> (1,249)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Hygromycin B.cdx
csChFnd80/09292410502D

 40 43  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
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 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
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 29 32  1  1  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1254

>  <Formula> (1,250)
C20H37N3O13

>  <MolWeight> (1,250)
527.52008

>  <Cat> (1,250)
S2908

>  <Name> (1,250)
Hygromycin B

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Antifection

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
31282-04-9

>  <URL> (1,250)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/09292410502D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3026    1.4000    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
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  7 10  1  0  0  0  0
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 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
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 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
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 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1255

>  <Formula> (1,251)
C22H47N5O21S2

>  <MolWeight> (1,251)
781.75948

>  <Cat> (1,251)
S3065

>  <Name> (1,251)
Amikacin disulfate

>  <Synonyms> (1,251)
BB-K8

>  <Target> (1,251)
Antifection

>  <Form> (1,251)
Sulfate

>  <CAS> (1,251)
39831-55-5

>  <URL> (1,251)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/09292410502D

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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,252)
1256

>  <Formula> (1,252)
C20H44N4O18S2

>  <MolWeight> (1,252)
692.70936

>  <Cat> (1,252)
S3028

>  <Name> (1,252)
Geneticin (G418 Sulfate)

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Antifection

>  <Form> (1,252)
Disulfate

>  <CAS> (1,252)
108321-42-2

>  <URL> (1,252)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    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
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    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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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,253)
1257

>  <Formula> (1,253)
C19H22ClN5O4

>  <MolWeight> (1,253)
419.86208

>  <Cat> (1,253)
S1424

>  <Name> (1,253)
Prazosin HCl

>  <Synonyms> (1,253)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,253)
Others

>  <Form> (1,253)
Hydrochloride

>  <CAS> (1,253)
19237-84-4

>  <URL> (1,253)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/09292410502D

  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  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,254)
1258

>  <Formula> (1,254)
C5H11NO2S

>  <MolWeight> (1,254)
149.21134

>  <Cat> (1,254)
S1853

>  <Name> (1,254)
Penicillamine (Cuprimine)

>  <Synonyms> (1,254)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,254)
Others

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
52-67-5

>  <URL> (1,254)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/09292410502D

 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
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9688    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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  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
1259

>  <Formula> (1,255)
C20H18ClF2N3O3

>  <MolWeight> (1,255)
421.8250264

>  <Cat> (1,255)
S1977

>  <Name> (1,255)
Sarafloxacin HCl

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Antifection

>  <Form> (1,255)
Hydrochloride

>  <CAS> (1,255)
91296-87-6

>  <URL> (1,255)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    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  6  2  0  0  0  0
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  4  1  1  0  0  0  0
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  6  7  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,256)
1260

>  <Formula> (1,256)
C22H26N2O2

>  <MolWeight> (1,256)
350.45404

>  <Cat> (1,256)
S2110

>  <Name> (1,256)
Vinpocetine (Cavinton)

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
Sodium Channel

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
42971-09-5

>  <URL> (1,256)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Tobramycin.cdx
csChFnd80/09292410502D

 34 36  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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 13  8  1  0  0  0  0
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 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
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 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
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 25 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,257)
1261

>  <Formula> (1,257)
C18H37N5O9

>  <MolWeight> (1,257)
467.51448

>  <Cat> (1,257)
S2514

>  <Name> (1,257)
Tobramycin

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Antifection

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
32986-56-4

>  <URL> (1,257)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/09292410502D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,258)
1262

>  <Formula> (1,258)
C66H76Cl3N9O24

>  <MolWeight> (1,258)
1485.71454

>  <Cat> (1,258)
S2575

>  <Name> (1,258)
Vancomycin HCl (Vancocin)

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Antifection

>  <Form> (1,258)
HCl

>  <CAS> (1,258)
1404-93-9 

>  <URL> (1,258)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,259)
1263

>  <Formula> (1,259)
C12H20N4O7

>  <MolWeight> (1,259)
332.3098

>  <Cat> (1,259)
S3007

>  <Name> (1,259)
Zanamivir (Relenza)

>  <Synonyms> (1,259)
139110-80-8

>  <Target> (1,259)
Antifection

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
139110-80-8

>  <URL> (1,259)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/09292410502D

 17 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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  8  9  1  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,260)
1264

>  <Formula> (1,260)
C11H11N3O2S

>  <MolWeight> (1,260)
249.28894

>  <Cat> (1,260)
S1617

>  <Name> (1,260)
Sulfapyridine (Dagenan)

>  <Synonyms> (1,260)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,260)
Antifection

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
144-83-2

>  <URL> (1,260)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
PQ 401.cdx
csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,270)
1274

>  <Formula> (1,270)
C28H54N8

>  <MolWeight> (1,270)
502.78196

>  <Cat> (1,270)
S8030

>  <Name> (1,270)
Plerixafor

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
CXCR

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
110078-46-1

>  <URL> (1,270)
http://www.selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    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
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M  END
>  <Mol_ID> (1,271)
1275

>  <Formula> (1,271)
C10H7KN6O

>  <MolWeight> (1,271)
266.30048

>  <Cat> (1,271)
S4008

>  <Name> (1,271)
Pemirolast (BMY 26517) potassium

>  <Synonyms> (1,271)
TWT-8152

>  <Target> (1,271)
Histamine Receptor

>  <Form> (1,271)
Potassium

>  <CAS> (1,271)
100299-08-9

>  <URL> (1,271)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/09292410502D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   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
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1276

>  <Formula> (1,272)
FNa2O3P

>  <MolWeight> (1,272)
143.9499042

>  <Cat> (1,272)
S4013

>  <Name> (1,272)
Sodium Monofluorophosphate

>  <Synonyms> (1,272)
Sodium Fluorophosphate

>  <Target> (1,272)
Others
phosphatase

>  <Form> (1,272)
Disodium salt

>  <CAS> (1,272)
10163-15-2

>  <URL> (1,272)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/09292410502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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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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 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1277

>  <Formula> (1,273)
C22H17ClN6O

>  <MolWeight> (1,273)
416.86298

>  <Cat> (1,273)
S7028

>  <Name> (1,273)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
PI3K

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
1201438-56-3

>  <URL> (1,273)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  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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 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1278

>  <Formula> (1,274)
C13H13N3OS

>  <MolWeight> (1,274)
259.32682

>  <Cat> (1,274)
S8037

>  <Name> (1,274)
Necrostatin-1

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
TNF-alpha

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
4311-88-0

>  <URL> (1,274)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
netilmicin sulfate.cdx
csChFnd80/09292410502D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7196   18.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   20.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8140   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   17.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6871   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0988   20.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6110   15.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (1,275)
Netilmicin Sulfate

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Antifection

>  <Form> (1,275)
Sulfate

>  <CAS> (1,275)
7664-93-9

>  <URL> (1,275)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
Birinapant (TL32711).cdx
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>  <Name> (1,276)
Birinapant (TL32711)

>  <Synonyms> (1,276)
N/A

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Caspase

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
1260251-31-7

>  <URL> (1,276)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/09292410502D

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C8H5NO4S

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>  <Cat> (1,277)
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Stattic

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
STAT

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
19983-44-9

>  <URL> (1,277)
http://www.selleckchem.com/products/stattic.html

$$$$
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csChFnd80/09292410502D

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M  END
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1282

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C14H14ClN3O2S

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323.79786

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WY 14643 (Pirinixic Acid)

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
PPAR

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
50892-23-4

>  <URL> (1,278)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
GW2580.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,279)
1283

>  <Formula> (1,279)
C20H22N4O3

>  <MolWeight> (1,279)
366.41368

>  <Cat> (1,279)
S8042

>  <Name> (1,279)
GW2580

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
CSF-1R

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
870483-87-7

>  <URL> (1,279)
http://www.selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,280)
1284

>  <Formula> (1,280)
C15H12O5

>  <MolWeight> (1,280)
272.25278

>  <Cat> (1,280)
S8036

>  <Name> (1,280)
Butein

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
EGFR

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
487-52-5

>  <URL> (1,280)
https://www.selleckchem.com/products/butein.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,281)
1285

>  <Formula> (1,281)
C24H40N2O10S

>  <MolWeight> (1,281)
548.6468

>  <Cat> (1,281)
S4127

>  <Name> (1,281)
Terbutaline Sulfate

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Adrenergic Receptor

>  <Form> (1,281)
Sulfate

>  <CAS> (1,281)
23031-32-5 

>  <URL> (1,281)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,282)
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C20H13F3N4O2S

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S7115

>  <Name> (1,282)
AMG-517

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
TRPV

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
659730-32-2

>  <URL> (1,282)
https://www.selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,283)
1287

>  <Formula> (1,283)
C9H12N2O5

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228.20198

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S7113

>  <Name> (1,283)
Zebularine

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
DNA Methyltransferase

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
654065

>  <URL> (1,283)
https://www.selleckchem.com/products/zebularine.html

$$$$
Embelin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,284)
1288

>  <Formula> (1,284)
C17H26O4

>  <MolWeight> (1,284)
294.38594

>  <Cat> (1,284)
S7025

>  <Name> (1,284)
Embelin

>  <Synonyms> (1,284)
Embelic Acid

>  <Target> (1,284)
IAP

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
550-24-3

>  <URL> (1,284)
https://www.selleckchem.com/products/embelin.html

$$$$
SGX-523 .cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,285)
1289

>  <Formula> (1,285)
C18H13N7S

>  <MolWeight> (1,285)
359.40772

>  <Cat> (1,285)
S1112

>  <Name> (1,285)
SGX-523

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
c-Met 

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
1022150-57-7

>  <URL> (1,285)
http://www.selleckchem.com/products/SGX-523.html

$$$$
s1023.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,286)
1290

>  <Formula> (1,286)
C22H24ClN3O4

>  <MolWeight> (1,286)
429.89666

>  <Cat> (1,286)
S1023

>  <Name> (1,286)
Erlotinib(OSI-744)

>  <Synonyms> (1,286)
(CP358774, NSC 718781) HCl

>  <Target> (1,286)
EGFR

>  <Form> (1,286)
Hydrochloride

>  <CAS> (1,286)
183319-69-9

>  <URL> (1,286)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/09292410502D

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  6  1  2  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  2  0  0  0  0
  2 10  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  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 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 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1291

>  <Formula> (1,287)
C16H15BrClN5O4S

>  <MolWeight> (1,287)
488.7434

>  <Cat> (1,287)
S1205

>  <Name> (1,287)
PIK-75 

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
PI3K, DNA-PK

>  <Form> (1,287)
Hydrochloride

>  <CAS> (1,287)
372196-77-5

>  <URL> (1,287)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,288)
1292

>  <Formula> (1,288)
C14H16N4

>  <MolWeight> (1,288)
240.30364

>  <Cat> (1,288)
S1211

>  <Name> (1,288)
Imiquimod

>  <Synonyms> (1,288)
Aldara

>  <Target> (1,288)
Immunology & Inflammation related

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
99011-02-6

>  <URL> (1,288)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Oxibendazole.cdx
csChFnd80/09292410502D

 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> (1,289)
1293

>  <Formula> (1,289)
C12H15N3O3

>  <MolWeight> (1,289)
249.2658

>  <Cat> (1,289)
S1851

>  <Name> (1,289)
Oxibendazole

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Others

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
20559-55-1

>  <URL> (1,289)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
D-glutamine.cdx
csChFnd80/09292410502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   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
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,290)
1294

>  <Formula> (1,290)
C5H10N2O3

>  <MolWeight> (1,290)
146.1445

>  <Cat> (1,290)
S1893

>  <Name> (1,290)
D-glutamine

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
GluR

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
5959-95-5

>  <URL> (1,290)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    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
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   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 N   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 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
    7.2662    4.1927    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
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1295

>  <Formula> (1,291)
C9H7Cl2N5

>  <MolWeight> (1,291)
256.09138

>  <Cat> (1,291)
S1929

>  <Name> (1,291)
Irsogladine

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
AChR,PDE

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
57381-26-7

>  <URL> (1,291)
http://www.selleckchem.com/products/Irsogladine-maleate.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    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  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 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  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
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1296

>  <Formula> (1,292)
C20H24FN3O6S

>  <MolWeight> (1,292)
453.4844632

>  <Cat> (1,292)
S3058

>  <Name> (1,292)
Danofloxacin Mesylate

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Antifection

>  <Form> (1,292)
Mesylate

>  <CAS> (1,292)
119478-55-6

>  <URL> (1,292)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    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
    4.8455    3.4951    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
    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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   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    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    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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  6  1  1  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 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  6  2  0  0  0  0
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 16  1  2  0  0  0  0
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  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1297

>  <Formula> (1,293)
C14H6O8

>  <MolWeight> (1,293)
302.19264

>  <Cat> (1,293)
S1327

>  <Name> (1,293)
Ellagic acid

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Topoisomerases

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
476-66-4

>  <URL> (1,293)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/09292410502D

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    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 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> (1,294)
1298

>  <Formula> (1,294)
C26H28Cl2N4O4

>  <MolWeight> (1,294)
531.43092

>  <Cat> (1,294)
S1353

>  <Name> (1,294)
Ketoconazole

>  <Synonyms> (1,294)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,294)
P450

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
65277-42-1

>  <URL> (1,294)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/09292410502D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 22 16  2  0  0  0  0
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 24 25  2  0  0  0  0
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  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1299

>  <Formula> (1,295)
C19H24N8O10S3

>  <MolWeight> (1,295)
620.63646

>  <Cat> (1,295)
S1371

>  <Name> (1,295)
Cefoselis sulfate

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Others

>  <Form> (1,295)
Sulfate

>  <CAS> (1,295)
122841-12-7

>  <URL> (1,295)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Mizoribine.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    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  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
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 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  6  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1300

>  <Formula> (1,296)
C9H13N3O6

>  <MolWeight> (1,296)
259.21602

>  <Cat> (1,296)
S1384

>  <Name> (1,296)
Mizoribine (Bredinin)

>  <Synonyms> (1,296)
HE 69

>  <Target> (1,296)
DNA/RNA Synthesis

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
50924-49-7

>  <URL> (1,296)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/09292410502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,297)
1301

>  <Formula> (1,297)
C20H32O5

>  <MolWeight> (1,297)
352.46508

>  <Cat> (1,297)
S3003

>  <Name> (1,297)
Dinoprostone

>  <Form> (1,297)
free base

>  <CAS> (1,297)
363-24-6

$$$$
LY2228820.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,298)
1302

>  <Formula> (1,298)
C26H37FN6O6S2

>  <MolWeight> (1,298)
612.7369832

>  <Cat> (1,298)
S1494

>  <Name> (1,298)
LY2228820

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
p38 MAPK

>  <Form> (1,298)
Dimesylate

>  <CAS> (1,298)
862507-23-1

>  <URL> (1,298)
http://www.selleckchem.com/products/LY2228820.html

$$$$
Cidofovir .cdx
csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,299)
1303

>  <Formula> (1,299)
C8H14N3O6P

>  <MolWeight> (1,299)
279.187021

>  <Cat> (1,299)
S1516

>  <Name> (1,299)
Cidofovir (Vistide)

>  <Synonyms> (1,299)
Vistide

>  <Target> (1,299)
Others

>  <Form> (1,299)
Free Base

>  <CAS> (1,299)
113852-37-2

>  <URL> (1,299)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,300)
1304

>  <Formula> (1,300)
C19H32N2O4

>  <MolWeight> (1,300)
352.46838

>  <Cat> (1,300)
S1518

>  <Name> (1,300)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,300)
NeoProfen

>  <Target> (1,300)
COX

>  <Form> (1,300)
Lysine

>  <CAS> (1,300)
57469-77-9

>  <URL> (1,300)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,301)
1305

>  <Formula> (1,301)
C16H22ClN3

>  <MolWeight> (1,301)
291.81898

>  <Cat> (1,301)
S3146

>  <Name> (1,301)
Tripelennamine HCl

>  <Synonyms> (1,301)
N/A 

>  <Target> (1,301)
Histamine Receptor

>  <Form> (1,301)
HCl

>  <CAS> (1,301)
154-69-8

>  <URL> (1,301)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
Amikacin hydrate.cdx
csChFnd80/09292410502D

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   14.2734    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0609    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9107    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    9.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8199    8.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0366    7.8357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.2532    8.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0366   10.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4657   10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6075    7.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   12.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.8016    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.8016    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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  6  1  1  0  0  0  0
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  2 10  1  1  0  0  0
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 13 12  1  1  0  0  0
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 15 21  1  6  0  0  0
 19 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 31 38  1  1  0  0  0
 36 39  1  6  0  0  0
 32 40  1  6  0  0  0
 37 41  1  0  0  0  0
 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (1,302)
1306

>  <Formula> (1,302)
C22H45N5O14R

>  <MolWeight> (1,302)
603.6178

>  <Cat> (1,302)
S3122

>  <Name> (1,302)
Amikacin hydrate

>  <Synonyms> (1,302)
N/A 

>  <Target> (1,302)
Antifection

>  <Form> (1,302)
Hydrate

>  <CAS> (1,302)
1257517-67-1

>  <URL> (1,302)
http://www.selleckchem.com/products/amikacin-hydrate.html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/09292410502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    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  1  1  0  0  0  0
  4  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
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 18  1  0  0  0  0
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 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1307

>  <Formula> (1,303)
C19H20N3NaO6S

>  <MolWeight> (1,303)
441.43337

>  <Cat> (1,303)
S2563

>  <Name> (1,303)
Oxacillin sodium monohydrate

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Antifection

>  <Form> (1,303)
Sodium Salt & hydrate

>  <CAS> (1,303)
7240-38-2

>  <URL> (1,303)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  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  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1308

>  <Formula> (1,304)
C9H13N3O5

>  <MolWeight> (1,304)
243.21662

>  <Cat> (1,304)
S1648

>  <Name> (1,304)
Cytarabine

>  <Synonyms> (1,304)
N/A 

>  <Target> (1,304)
Others

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
147-94-4

>  <URL> (1,304)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/09292410502D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  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
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9704    2.9803    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  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
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  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
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,305)
1309

>  <Formula> (1,305)
C24H30O6

>  <MolWeight> (1,305)
414.4914

>  <Cat> (1,305)
S1707

>  <Name> (1,305)
Eplerenone

>  <Synonyms> (1,305)
Inspra

>  <Target> (1,305)
Glucocorticoid Receptor

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
107724-20-9

>  <URL> (1,305)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    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  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  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
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,306)
1310

>  <Formula> (1,306)
C11H13ClN2S

>  <MolWeight> (1,306)
240.75232

>  <Cat> (1,306)
S1939

>  <Name> (1,306)
(-)-Tetramisole 

>  <Synonyms> (1,306)
Ergamisol

>  <Target> (1,306)
Immunology & Inflammation related

>  <Form> (1,306)
Hydrochloride

>  <CAS> (1,306)
16595-80-5 

>  <URL> (1,306)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/09292410502D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,307)
1311

>  <Formula> (1,307)
C3H6N2O2

>  <MolWeight> (1,307)
102.09194

>  <Cat> (1,307)
S1998

>  <Name> (1,307)
D-Cycloserine

>  <Synonyms> (1,307)
Seromycin

>  <Target> (1,307)
Antifection

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
68-41-7

>  <URL> (1,307)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Rheochrysidin.cdx
csChFnd80/09292410502D

 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
    7.2704    1.3951    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> (1,308)
1312

>  <Formula> (1,308)
C16H12O5

>  <MolWeight> (1,308)
284.26348

>  <Cat> (1,308)
S2395

>  <Name> (1,308)
Rheochrysidin (Physcione)

>  <Synonyms> (1,308)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (1,308)
Others

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
521-61-9

>  <URL> (1,308)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/09292410502D

 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
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    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> (1,309)
1313

>  <Formula> (1,309)
C6H13NO3S

>  <MolWeight> (1,309)
179.23732

>  <Cat> (1,309)
S2129

>  <Name> (1,309)
Fudosteine

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Others

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
13189-98-5

>  <URL> (1,309)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
Neratinib.cdx
csChFnd80/09292410502D

 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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   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,310)
1314

>  <Formula> (1,310)
C30H29ClN6O3

>  <MolWeight> (1,310)
557.04266

>  <Cat> (1,310)
S2150

>  <Name> (1,310)
Neratinib (HKI-272)

>  <Synonyms> (1,310)
N/A 

>  <Target> (1,310)
HER2, EGFR

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
698387-09-6

>  <URL> (1,310)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/09292410502D

 42 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,311)
1315

>  <Formula> (1,311)
C23H24FN6Na2O9P

>  <MolWeight> (1,311)
624.4231642

>  <Cat> (1,311)
S2206

>  <Name> (1,311)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,311)
N/A 

>  <Target> (1,311)
Syk

>  <Form> (1,311)
Sodium Salt

>  <CAS> (1,311)
1025687-58-4

>  <URL> (1,311)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Diosmin.cdx
csChFnd80/09292410502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    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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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 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
 25 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 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1316

>  <Formula> (1,312)
C28H32O15

>  <MolWeight> (1,312)
608.54468

>  <Cat> (1,312)
S2292

>  <Name> (1,312)
Diosmin

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
520-27-4

>  <URL> (1,312)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Salbutamol sulfate.cdx
csChFnd80/09292410502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1317

>  <Formula> (1,313)
C13H23NO7S

>  <MolWeight> (1,313)
337.38922

>  <Cat> (1,313)
S2507

>  <Name> (1,313)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,313)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,313)
Adrenergic Receptor

>  <Form> (1,313)
Sulfate

>  <CAS> (1,313)
51022-70-9

>  <URL> (1,313)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/09292410502D

 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
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    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
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    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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> (1,314)
1318

>  <Formula> (1,314)
C22H23ClN2O8

>  <MolWeight> (1,314)
478.87962

>  <Cat> (1,314)
S2527

>  <Name> (1,314)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,314)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,314)
Antifection

>  <Form> (1,314)
Hydrochloride 

>  <CAS> (1,314)
3963-95-9

>  <URL> (1,314)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/09292410502D

 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
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (1,315)
1319

>  <Formula> (1,315)
C10H12N2O5S

>  <MolWeight> (1,315)
272.27768

>  <Cat> (1,315)
S2530

>  <Name> (1,315)
7-Aminocephalosporanic acid

>  <Synonyms> (1,315)
7-ACA 

>  <Target> (1,315)
Others

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
957-68-6

>  <URL> (1,315)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Nxy-059.cdx
csChFnd80/09292410502D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    0.0000 C   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
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M  END
>  <Mol_ID> (1,316)
1320

>  <Formula> (1,316)
C11H13NNa2O7S2

>  <MolWeight> (1,316)
381.33296

>  <Cat> (1,316)
S6002

>  <Name> (1,316)
NXY-059 (Disufenton sodium)

>  <Synonyms> (1,316)
Cerovive, Disufenton Sodium

>  <Target> (1,316)
Others

>  <Form> (1,316)
Disodium salt

>  <CAS> (1,316)
168021-79-2

>  <URL> (1,316)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,317)
1321

>  <Formula> (1,317)
C19H12F4N4O2

>  <MolWeight> (1,317)
404.3177928

>  <Cat> (1,317)
S6005

>  <Name> (1,317)
VX-702

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
p38 MAPK 

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
745833-23-2

>  <URL> (1,317)
http://www.selleckchem.com/products/VX-702.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,318)
1322

>  <Formula> (1,318)
C17H20ClF2N3O3

>  <MolWeight> (1,318)
387.8088064

>  <Cat> (1,318)
S2539

>  <Name> (1,318)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (1,318)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,318)
Antifection

>  <Form> (1,318)
Hydrochloride 

>  <CAS> (1,318)
98079-52-8

>  <URL> (1,318)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,319)
1323

>  <Formula> (1,319)
C8H9ClN4

>  <MolWeight> (1,319)
196.63686

>  <Cat> (1,319)
S2562

>  <Name> (1,319)
Hydralazine hydrochloride

>  <Synonyms> (1,319)
Apresoline

>  <Target> (1,319)
Others

>  <Form> (1,319)
Hydrochloride

>  <CAS> (1,319)
304-20-1

>  <URL> (1,319)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
Neomycin sulfate.cdx
csChFnd80/09292410502D

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 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
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 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 23  1  0  0  0  0
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 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  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 32  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 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
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1324

>  <Formula> (1,320)
C23H48N6O17S

>  <MolWeight> (1,320)
712.72222

>  <Cat> (1,320)
S2568

>  <Name> (1,320)
Neomycin sulfate

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Antifection

>  <Form> (1,320)
Sulfate

>  <CAS> (1,320)
1405-10-3

>  <URL> (1,320)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/09292410502D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    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  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 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
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 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  7  1  0  0  0  0
 25 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 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1325

>  <Formula> (1,321)
C10H14N5Na2O13P3

>  <MolWeight> (1,321)
551.144683

>  <Cat> (1,321)
S1985

>  <Name> (1,321)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (1,321)
N/A 

>  <Target> (1,321)
Others

>  <Form> (1,321)
Disodium Salt

>  <CAS> (1,321)
987-65-5

>  <URL> (1,321)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/09292410502D

 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
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,322)
1326

>  <Formula> (1,322)
C25H29Cl3N2

>  <MolWeight> (1,322)
463.87016

>  <Cat> (1,322)
S1986

>  <Name> (1,322)
Meclizine dihydrochloride

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
Others

>  <Form> (1,322)
Dihydrochloride

>  <CAS> (1,322)
1104-22-9

>  <URL> (1,322)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    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
  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  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  2  0  0  0  0
 21 17  1  0  0  0  0
 19 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 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1327

>  <Formula> (1,323)
C19H23Cl2N5O

>  <MolWeight> (1,323)
408.32482

>  <Cat> (1,323)
S2582

>  <Name> (1,323)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (1,323)
N/A 

>  <Target> (1,323)
5-HT Receptor

>  <Form> (1,323)
Hydrochloride

>  <CAS> (1,323)
25332-39-2 

>  <URL> (1,323)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 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
 19 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 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1328

>  <Formula> (1,324)
C23H14Na2O11

>  <MolWeight> (1,324)
512.3302

>  <Cat> (1,324)
S1911

>  <Name> (1,324)
Disodium Cromoglycate

>  <Synonyms> (1,324)
Gynazole

>  <Target> (1,324)
Calcium Channel

>  <Form> (1,324)
Disodium Salt

>  <CAS> (1,324)
15826-37-6

>  <URL> (1,324)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/09292410502D

 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> (1,325)
1329

>  <Formula> (1,325)
C16H12FN3O3

>  <MolWeight> (1,325)
313.2831832

>  <Cat> (1,325)
S1837

>  <Name> (1,325)
Flubendazole (Flutelmium)

>  <Synonyms> (1,325)
N/A 

>  <Target> (1,325)
Others

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
31430-15-6

>  <URL> (1,325)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/09292410502D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    8.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    7.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    4.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    2.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1619    4.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031   12.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5303   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   11.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   14.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   15.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   13.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   12.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   15.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   14.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796   13.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592   14.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685   15.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1077   17.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1246   12.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   16.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703   12.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119   11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   14.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   12.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193   12.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   10.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106   11.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452    9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   12.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6016   11.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387   13.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1872   18.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   16.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624   17.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031    6.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2188    4.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5685    5.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2106    0.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -0.4175    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
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 20 22  1  1  0  0  0
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 19 26  1  6  0  0  0
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 18 30  1  6  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,326)
1330

>  <Formula> (1,326)
C42H84N14O36S3

>  <MolWeight> (1,326)
1457.38356

>  <Cat> (1,326)
S2572

>  <Name> (1,326)
Streptomycin sulfate

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Antifection

>  <Form> (1,326)
1.5 Sulfate

>  <CAS> (1,326)
3810-74-0 

>  <URL> (1,326)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/09292410502D

 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
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    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,327)
1331

>  <Formula> (1,327)
C18H34ClN2O8PS

>  <MolWeight> (1,327)
504.962921

>  <Cat> (1,327)
S2048

>  <Name> (1,327)
Clindamycin phosphate

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
Antifection

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
24729-96-2

>  <URL> (1,327)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,328)
1332

>  <Formula> (1,328)
C2H8O7P2

>  <MolWeight> (1,328)
206.028242

>  <Cat> (1,328)
S1857

>  <Name> (1,328)
Etidronate (Didronel)

>  <Synonyms> (1,328)
N/A 

>  <Target> (1,328)
phosphatase

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
2809-21-4

>  <URL> (1,328)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,329)
1333

>  <Formula> (1,329)
C13H10ClN3O4S2

>  <MolWeight> (1,329)
371.8192

>  <Cat> (1,329)
S2047

>  <Name> (1,329)
Lornoxicam (Xefo)

>  <Synonyms> (1,329)
N/A 

>  <Target> (1,329)
COX

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
70374-39-9

>  <URL> (1,329)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (1,330)
1334

>  <Formula> (1,330)
C25H46N14O11S

>  <MolWeight> (1,330)
750.78494

>  <Cat> (1,330)
S4234

>  <Name> (1,330)
Capreomycin Sulfate

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Antifection

>  <Form> (1,330)
Sulfate

>  <CAS> (1,330)
1405-37-4

>  <URL> (1,330)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
NLG-919.cdx
csChFnd80/09292410502D

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    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  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  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 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1335

>  <Formula> (1,331)
C18H22N2O

>  <MolWeight> (1,331)
282.38008

>  <Cat> (1,331)
S7111

>  <Name> (1,331)
NLG919

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
IDO

>  <Form> (1,331)
Free Base

>  <CAS> (1,331)
1402836-58-1

>  <URL> (1,331)
http://www.selleckchem.com/products/nlg919.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/09292410502D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4313   10.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6487    9.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8653   11.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2188    9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1532    8.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0563    9.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5758   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4350    9.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4158    6.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7015    5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0677    4.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6720    6.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6490    7.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1568    3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8905    2.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9519    1.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    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
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 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
 16 17  1  0  0  0  0
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 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  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 24  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 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
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1336

>  <Formula> (1,332)
C23H47N5O18S

>  <MolWeight> (1,332)
713.70698

>  <Cat> (1,332)
S4183

>  <Name> (1,332)
Paromomycin Sulfate

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Antifection

>  <Form> (1,332)
Sulfate

>  <CAS> (1,332)
1263-89-4

>  <URL> (1,332)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    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
  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
  2 15  1  0  0  0  0
 12 16  1  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
 18 21  2  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
 25 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
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
1337

>  <Formula> (1,333)
C26H24N6O4S

>  <MolWeight> (1,333)
516.57156

>  <Cat> (1,333)
S4236

>  <Name> (1,333)
Proflavine Hemisulfate

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Antifection

>  <Form> (1,333)
Sulfate

>  <CAS> (1,333)
1811-28-5

>  <URL> (1,333)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  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
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,334)
1338

>  <Formula> (1,334)
C6H10NaO6

>  <MolWeight> (1,334)
201.12977

>  <Cat> (1,334)
S4245

>  <Name> (1,334)
Sodium ascorbate

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Vitamin

>  <Form> (1,334)
Sodium Salt

>  <CAS> (1,334)
134-03-2

>  <URL> (1,334)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/09292410502D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,335)
1339

>  <Formula> (1,335)
C12H10BiK5O14+2

>  <MolWeight> (1,335)
782.67128

>  <Cat> (1,335)
S4093

>  <Name> (1,335)
Bismuth Subcitrate Potassium

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Antifection

>  <Form> (1,335)
Potassium salt

>  <CAS> (1,335)
880149-29-1

>  <URL> (1,335)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Clodronate disodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,336)
1340

>  <Formula> (1,336)
CH2Cl2Na2O6P2

>  <MolWeight> (1,336)
288.856042

>  <Cat> (1,336)
S4108

>  <Name> (1,336)
Clodronate Disodium

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Others

>  <Form> (1,336)
Disodium salt

>  <CAS> (1,336)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,336)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
Colistin sulfate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,337)
1341

>  <Formula> (1,337)
C104H206N32O46S5

>  <MolWeight> (1,337)
2801.26024

>  <Cat> (1,337)
S4029

>  <Name> (1,337)
Colistin Sulfate

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Antifection

>  <Form> (1,337)
Sulfate

>  <CAS> (1,337)
1264-72-8

>  <URL> (1,337)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
E-64.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,338)
1342

>  <Formula> (1,338)
C15H27N5O5

>  <MolWeight> (1,338)
357.40538

>  <Cat> (1,338)
S7379

>  <Name> (1,338)
E-64

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Cysteine Protease

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
66701-25-5

>  <URL> (1,338)
http://www.selleckchem.com/products/e-64.html

$$$$
CPI-169.cdx
csChFnd80/09292410502D

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Histone Methyltransferase

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1450655-76-1

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1207293-36-4

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>  <Mol_ID> (1,343)
1347

>  <Formula> (1,343)
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>  <MolWeight> (1,343)
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S7669

>  <Name> (1,343)
NPS-1034

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
c-Met

>  <Form> (1,343)
Free Base

>  <CAS> (1,343)
1221713-92-3

>  <URL> (1,343)
http://www.selleckchem.com/products/nps-1034.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,344)
1348

>  <Formula> (1,344)
C22H28FNa2O8P

>  <MolWeight> (1,344)
516.4046242

>  <Cat> (1,344)
S4028

>  <Name> (1,344)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
IL Receptor

>  <Form> (1,344)
Disodium salt

>  <CAS> (1,344)
55203-24-2

>  <URL> (1,344)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,345)
1349

>  <Formula> (1,345)
C16H31N2O8P

>  <MolWeight> (1,345)
410.399701

>  <Cat> (1,345)
S2597

>  <Name> (1,345)
Oseltamivir Phosphate

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Antifection

>  <Form> (1,345)
Phosphate salt

>  <CAS> (1,345)
204255-11-8

>  <URL> (1,345)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,346)
1350

>  <Formula> (1,346)
C5H15N3O8P2

>  <MolWeight> (1,346)
307.135422

>  <Cat> (1,346)
S4117

>  <Name> (1,346)
Histamine Phosphate

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Histamine Receptor

>  <Form> (1,346)
Free Base

>  <CAS> (1,346)
51-74-1

>  <URL> (1,346)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,347)
1351

>  <Formula> (1,347)
C16H14FIN4O3

>  <MolWeight> (1,347)
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>  <Cat> (1,347)
S7553

>  <Name> (1,347)
GDC-0623

>  <Synonyms> (1,347)
G-868

>  <Target> (1,347)
MEK

>  <Form> (1,347)
Free Base

>  <CAS> (1,347)
1168091-68-6

>  <URL> (1,347)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 16 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,348)
1352

>  <Formula> (1,348)
C18H23N5NaO8P

>  <MolWeight> (1,348)
491.367451

>  <Cat> (1,348)
S7858

>  <Name> (1,348)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,348)
dbcAMP

>  <Target> (1,348)
PKA

>  <Form> (1,348)
sodium salt

>  <CAS> (1,348)
16980-89-5

>  <URL> (1,348)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
Pyrilamine Maleate.cdx
csChFnd80/09292410502D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    5.3411    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
  7 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
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1353

>  <Formula> (1,349)
C21H27N3O5

>  <MolWeight> (1,349)
401.45618

>  <Cat> (1,349)
S4382

>  <Name> (1,349)
Pyrilamine maleate

>  <Synonyms> (1,349)
Mepyramine Maleate

>  <Target> (1,349)
Others

>  <Form> (1,349)
maleate

>  <CAS> (1,349)
59-33-6

>  <URL> (1,349)
http://www.selleckchem.com/products/pyrila

$$$$
RTA 408.cdx
csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    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 10  2  0  0  0  0
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 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
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 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1354

>  <Formula> (1,350)
C33H44F2N2O3

>  <MolWeight> (1,350)
554.7108664

>  <Cat> (1,350)
S7672

>  <Name> (1,350)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
NF-¦ÊB

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1474034-05-3

>  <URL> (1,350)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,356)
1360

>  <Formula> (1,356)
C28H32O6

>  <MolWeight> (1,356)
464.55008

>  <Cat> (1,356)
S7259

>  <Name> (1,356)
FLLL32

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
JAK

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
1226895-15-3

>  <URL> (1,356)
http://www.selleckchem.com/products/flll32.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    1.4000    0.0000 C   0  0  2  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
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
1361

>  <Formula> (1,357)
C5H6Na2O5

>  <MolWeight> (1,357)
192.07768

>  <Cat> (1,357)
S7873

>  <Name> (1,357)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
disodium salt

>  <CAS> (1,357)
103404-90-6

>  <URL> (1,357)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/09292410502D

 40 43  0  0  0  0  0  0  0  0999 V2000
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 17 11  1  0  0  0  0
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 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
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 25 34  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1362

>  <Formula> (1,358)
C26H44NNaO6S

>  <MolWeight> (1,358)
521.68543

>  <Cat> (1,358)
S7896

>  <Name> (1,358)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Antifection

>  <Form> (1,358)
sodium salt

>  <CAS> (1,358)
35807-85-3

>  <URL> (1,358)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,359)
1363

>  <Formula> (1,359)
C25H31N3O4

>  <MolWeight> (1,359)
437.53134

>  <Cat> (1,359)
S7656

>  <Name> (1,359)
CPI-360

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Histone Methyltransferase

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
1802175-06-9

>  <URL> (1,359)
http://www.selleckchem.com/products/cpi-360.html

$$$$
Oleuropein.cdx
csChFnd80/09292410502D

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1364

>  <Formula> (1,360)
C25H32O13

>  <MolWeight> (1,360)
540.51378

>  <Cat> (1,360)
S7867

>  <Name> (1,360)
Oleuropein

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
ROS

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
32619-42-4

>  <URL> (1,360)
http://www.selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,361)
1365

>  <Formula> (1,361)
C20H18FNO4

>  <MolWeight> (1,361)
355.3596232

>  <Cat> (1,361)
S7262

>  <Name> (1,361)
Vidofludimus

>  <Synonyms> (1,361)
SC12267, 4SC-101

>  <Target> (1,361)
Dehydrogenase

>  <Form> (1,361)
Free Base

>  <CAS> (1,361)
717824-30-1

>  <URL> (1,361)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/09292410502D

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1366

>  <Formula> (1,362)
C25H29N3O3

>  <MolWeight> (1,362)
419.51606

>  <Cat> (1,362)
S7912

>  <Name> (1,362)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
PD-1/PD-L1

>  <Form> (1,362)
Free Base

>  <CAS> (1,362)
1675203-84-5

>  <URL> (1,362)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
SB239063.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,363)
1367

>  <Formula> (1,363)
C20H21FN4O2

>  <MolWeight> (1,363)
368.4047432

>  <Cat> (1,363)
S7741

>  <Name> (1,363)
SB239063

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
p38 MAPK

>  <Form> (1,363)
Free Base

>  <CAS> (1,363)
193551-21-2

>  <URL> (1,363)
http://www.selleckchem.com/products/sb239063.html

$$$$
PF 04418948.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,372)
1376

>  <Formula> (1,372)
C52H86O21

>  <MolWeight> (1,372)
1047.22664

>  <Cat> (1,372)
S5151

>  <Name> (1,372)
Gypenoside

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Others

>  <URL> (1,372)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1377

>  <Formula> (1,373)
C21H25ClN2O2

>  <MolWeight> (1,373)
372.8884

>  <Cat> (1,373)
S8483

>  <Name> (1,373)
CBL0137(CBL-0137)

>  <Synonyms> (1,373)
CBLC137, Curaxin 137

>  <Target> (1,373)
FACT,p53,NF-¦ÊB 

>  <Form> (1,373)
hydrochloride

>  <CAS> (1,373)
1197397-89-9

>  <URL> (1,373)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5121 Phytol.cdx
csChFnd80/09292410502D

 21 20  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    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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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1378

>  <Formula> (1,374)
C20H40O

>  <MolWeight> (1,374)
296.531

>  <Cat> (1,374)
S5121

>  <Name> (1,374)
Phytol

>  <Synonyms> (1,374)
trans-Phytol

>  <Target> (1,374)
PPAR¦Á

>  <Form> (1,374)
free base

>  <CAS> (1,374)
150-86-7

>  <URL> (1,374)
http://www.selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
    2.4249    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
    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
    9.6995    0.0000    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
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
1379

>  <Formula> (1,375)
C10H16O

>  <MolWeight> (1,375)
152.23344

>  <Cat> (1,375)
S5138

>  <Name> (1,375)
Citral

>  <Synonyms> (1,375)
Geranialdehyde

>  <Target> (1,375)
Others

>  <Form> (1,375)
free base

>  <CAS> (1,375)
5392-40-5

>  <URL> (1,375)
http://www.selleckchem.com/products/citral.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/09292410502D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1380

>  <Formula> (1,376)
C6H15ClN2O2

>  <MolWeight> (1,376)
182.6485

>  <Cat> (1,376)
S3953

>  <Name> (1,376)
L-Lysine hydrochloride

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Others

>  <Form> (1,376)
hydrochloride

>  <CAS> (1,376)
657-27-2

>  <URL> (1,376)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  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
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
1381

>  <Formula> (1,377)
C8H8O3

>  <MolWeight> (1,377)
152.14732

>  <Cat> (1,377)
S3756

>  <Name> (1,377)
Methyl salicylate

>  <Synonyms> (1,377)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,377)
TRPA1,TRPV1

>  <Form> (1,377)
free base

>  <CAS> (1,377)
119-36-8

>  <URL> (1,377)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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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  1 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,378)
1382

>  <Formula> (1,378)
C9H8O

>  <MolWeight> (1,378)
132.15922

>  <Cat> (1,378)
S3763

>  <Name> (1,378)
Cinnamaldehyde

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
TRPA1

>  <Form> (1,378)
free base

>  <CAS> (1,378)
14371-10-9

>  <URL> (1,378)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    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  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
1383

>  <Formula> (1,379)
C5H11NO2Se

>  <MolWeight> (1,379)
196.10634

>  <Cat> (1,379)
S3973

>  <Name> (1,379)
L-SelenoMethionine

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
ROS

>  <Form> (1,379)
free base

>  <CAS> (1,379)
3211-76-5

>  <URL> (1,379)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/09292410502D

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    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,380)
1384

>  <Formula> (1,380)
C54H83NaO23

>  <MolWeight> (1,380)
1123.21279

>  <Cat> (1,380)
S3770

>  <Name> (1,380)
Sodium Aescinate

>  <Synonyms> (1,380)
Escin sodium salt

>  <Target> (1,380)
Others

>  <Form> (1,380)
sodium salt

>  <CAS> (1,380)
20977-05-3

>  <URL> (1,380)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,381)
1385

>  <Formula> (1,381)
C10H14O

>  <MolWeight> (1,381)
150.21756

>  <Cat> (1,381)
S3788

>  <Name> (1,381)
Carvacrol

>  <Synonyms> (1,381)
cymophenol

>  <Target> (1,381)
Others

>  <Form> (1,381)
free base

>  <CAS> (1,381)
499-75-2

>  <URL> (1,381)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,382)
1386

>  <Formula> (1,382)
C6H10OS2

>  <MolWeight> (1,382)
162.273

>  <Cat> (1,382)
S3860

>  <Name> (1,382)
Allicin

>  <Synonyms> (1,382)
diallyl thiosulfinate

>  <Target> (1,382)
Others

>  <Form> (1,382)
free base

>  <CAS> (1,382)
539-86-6

>  <URL> (1,382)
http://www.selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/09292410502D

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    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
1387

>  <Formula> (1,383)
C16H30O

>  <MolWeight> (1,383)
238.4088

>  <Cat> (1,383)
S3871

>  <Name> (1,383)
Muscone

>  <Synonyms> (1,383)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,383)
Immunology & Inflammation

>  <Form> (1,383)
free base

>  <CAS> (1,383)
541-91-3

>  <URL> (1,383)
http://www.selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/09292410502D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    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
  5 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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
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 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
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 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
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 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,384)
1388

>  <Formula> (1,384)
C30H26O13

>  <MolWeight> (1,384)
594.51964

>  <Cat> (1,384)
S5105

>  <Name> (1,384)
Proanthocyanidins

>  <Synonyms> (1,384)
condensed tannins

>  <Target> (1,384)
others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
20347-71-1

>  <URL> (1,384)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    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
  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  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,385)
1389

>  <Formula> (1,385)
C12H20O2

>  <MolWeight> (1,385)
196.286

>  <Cat> (1,385)
S3893

>  <Name> (1,385)
Bornyl acetate

>  <Synonyms> (1,385)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,385)
Immunology & Inflammation

>  <Form> (1,385)
free base

>  <CAS> (1,385)
76-49-3

>  <URL> (1,385)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4087    5.4810    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
  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
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
1390

>  <Formula> (1,386)
C17H15N9

>  <MolWeight> (1,386)
345.3613

>  <Cat> (1,386)
S7674

>  <Name> (1,386)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,386)
Volitinib

>  <Target> (1,386)
MET

>  <Form> (1,386)
free base

>  <CAS> (1,386)
1313725-88-0

>  <URL> (1,386)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/09292410502D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 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
 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
M  END
>  <Mol_ID> (1,387)
1391

>  <Formula> (1,387)
C14H27NaO5S

>  <MolWeight> (1,387)
330.41595

>  <Cat> (1,387)
S3801

>  <Name> (1,387)
Sodium Houttuyfonate

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Antifection

>  <Form> (1,387)
sodium salt

>  <CAS> (1,387)
1847-58-1

>  <URL> (1,387)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  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
    8.4795    2.0870    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
    9.6993    2.7739    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
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2821    4.2000    0.0000 C   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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  2  0  0  0  0
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  9 12  2  0  0  0  0
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 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,388)
1392

>  <Formula> (1,388)
C18H24O

>  <MolWeight> (1,388)
256.38256

>  <Cat> (1,388)
S3813

>  <Name> (1,388)
Bakuchiol

>  <Synonyms> (1,388)
(S)-(+)-Bakuchiol

>  <Target> (1,388)
Immunology & Inflammation related

>  <Form> (1,388)
free base

>  <CAS> (1,388)
10309-37-2

>  <URL> (1,388)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/09292410502D

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    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,389)
1393

>  <Formula> (1,389)
C17H36N4O14S

>  <MolWeight> (1,389)
552.55114

>  <Cat> (1,389)
S4215

>  <Name> (1,389)
Ribostamycin Sulfate

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Antifection

>  <Form> (1,389)
Sulfate

>  <CAS> (1,389)
53797-35-6

>  <URL> (1,389)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

$$$$
tetramisole hydrochloride.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    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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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,390)
1394

>  <Formula> (1,390)
C11H13ClN2S

>  <MolWeight> (1,390)
240.75232

>  <Cat> (1,390)
S4094

>  <Name> (1,390)
Tetramisole HCl

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Antifection

>  <Form> (1,390)
Hydrochloride

>  <CAS> (1,390)
5086-74-8, 5036-02-2(free base)

>  <URL> (1,390)
http://www.selleckchem.com/products/tetramisole-hcl.html

$$$$
14028-44-5.cdx
csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,391)
1395

>  <Formula> (1,391)
C17H16ClN3O

>  <MolWeight> (1,391)
313.78144

>  <Cat> (1,391)
S4218

>  <Name> (1,391)
Amoxapine

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
GlyT

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
14028-44-5

>  <URL> (1,391)
http://www.selleckchem.com/products/amoxapine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/09292410502D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,392)
1396

>  <Formula> (1,392)
C23H28ClN3O7

>  <MolWeight> (1,392)
493.93732

>  <Cat> (1,392)
S4226

>  <Name> (1,392)
Minocycline HCl

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Antifectio

>  <Form> (1,392)
Hydrochloride

>  <CAS> (1,392)
13614-98-7

>  <URL> (1,392)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
AZD1080.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,393)
1397

>  <Formula> (1,393)
C19H18N4O2

>  <MolWeight> (1,393)
334.37182

>  <Cat> (1,393)
S7145

>  <Name> (1,393)
AZD1080

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
GSK-3

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
612487-72-6

>  <URL> (1,393)
http://www.selleckchem.com/products/azd1080.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,394)
1398

>  <Formula> (1,394)
C21H43N5O15S

>  <MolWeight> (1,394)
637.65562

>  <Cat> (1,394)
S4254

>  <Name> (1,394)
Apramycin Sulfate

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
Antifection

>  <Form> (1,394)
Sulfate

>  <CAS> (1,394)
65710-07-8

>  <URL> (1,394)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,395)
1399

>  <Formula> (1,395)
C15H11ClN2OS

>  <MolWeight> (1,395)
302.77864

>  <Cat> (1,395)
S7176

>  <Name> (1,395)
SKI II

>  <Synonyms> (1,395)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,395)
S1P Receptor

>  <Form> (1,395)
Free Base

>  <CAS> (1,395)
312636-16-1

>  <URL> (1,395)
http://www.selleckchem.com/products/ski-ii.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,396)
1400

>  <Formula> (1,396)
C16H17N3O4S

>  <MolWeight> (1,396)
347.38888

>  <Cat> (1,396)
S1502

>  <Name> (1,396)
Cephalexin (Cefalexin)

>  <Synonyms> (1,396)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,396)
Antifection

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
15686-71-2

>  <URL> (1,396)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/09292410502D

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N/A

>  <Target> (1,397)
MEK

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Free Base

>  <CAS> (1,397)
606143-89-9

>  <URL> (1,397)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/09292410502D

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>  <Formula> (1,398)
C16H24O4

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280.35936

>  <Cat> (1,398)
S7046

>  <Name> (1,398)
Brefeldin A 

>  <Synonyms> (1,398)
BFA

>  <Target> (1,398)
ATPase

>  <Form> (1,398)
Free Base

>  <CAS> (1,398)
20350-15-6

>  <URL> (1,398)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
SC144.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,399)
1403

>  <Formula> (1,399)
C16H11FN6O

>  <MolWeight> (1,399)
322.2965432

>  <Cat> (1,399)
S7124

>  <Name> (1,399)
SC144

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
P-gp

>  <Form> (1,399)
Free Base

>  <CAS> (1,399)
895158-95-9

>  <URL> (1,399)
http://www.selleckchem.com/products/sc144.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/09292410502D

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C22H22ClN5O2

>  <MolWeight> (1,400)
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S7189

>  <Name> (1,400)
I-BET-762

>  <Synonyms> (1,400)
GSK525762, GSK525762A

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,400)
1260907-17-2

>  <URL> (1,400)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/09292410502D

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1405

>  <Formula> (1,401)
C16H10BrN3O2

>  <MolWeight> (1,401)
356.1735

>  <Cat> (1,401)
S7198

>  <Name> (1,401)
BIO

>  <Synonyms> (1,401)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,401)
GSK-3

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
667463-62-9

>  <URL> (1,401)
http://www.selleckchem.com/products/bio.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/09292410502D

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446859-33-2

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AZD2858.cdx
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486424-20-8

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http://www.selleckchem.com/products/azd2858.html

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ZM39923 HCl.cdx
csChFnd80/09292410502D

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JAK

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HCl

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1021868-92-7

>  <URL> (1,404)
http://www.selleckchem.com/products/zm-39923-hcl.html

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dynasore .cdx
csChFnd80/09292410502D

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304448-55-3

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M  END
>  <Mol_ID> (1,406)
1410

>  <Formula> (1,406)
C19H17ClN2O3S

>  <MolWeight> (1,406)
388.86788

>  <Cat> (1,406)
S7263

>  <Name> (1,406)
AZD1981

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
GPR

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
802904-66-1

>  <URL> (1,406)
http://www.selleckchem.com/products/azd1981.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,407)
1411

>  <Formula> (1,407)
C32H43NO4

>  <MolWeight> (1,407)
505.68812

>  <Cat> (1,407)
S8078

>  <Name> (1,407)
Bardoxolone Methyl

>  <Synonyms> (1,407)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,407)
I¦ÊB/IKK

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
218600-53-4

>  <URL> (1,407)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,408)
1412

>  <Formula> (1,408)
C15H17FN6O2S

>  <MolWeight> (1,408)
364.3978832

>  <Cat> (1,408)
S7018

>  <Name> (1,408)
CZC24832

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
1159824-67-5

>  <URL> (1,408)
http://www.selleckchem.com/products/czc24832.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,409)
1413

>  <Formula> (1,409)
C27H28F3N7O3

>  <MolWeight> (1,409)
555.5515296

>  <Cat> (1,409)
S7284

>  <Name> (1,409)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,409)
CNX-419, AVL-301

>  <Target> (1,409)
EGFR

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
1374640-70-6

>  <URL> (1,409)
http://www.selleckchem.com/products/co-1686.html

$$$$
KPT-185.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,410)
1414

>  <Formula> (1,410)
C16H16F3N3O3

>  <MolWeight> (1,410)
355.3117496

>  <Cat> (1,410)
S7125

>  <Name> (1,410)
KPT-185

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
CRM1

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
1333151-73-7

>  <URL> (1,410)
http://www.selleckchem.com/products/kpt-185.html

$$$$
Skepinone-L.cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,411)
1415

>  <Formula> (1,411)
C24H21F2NO4

>  <MolWeight> (1,411)
425.4246464

>  <Cat> (1,411)
S7214

>  <Name> (1,411)
Skepinone-L

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
p38 MAPK

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
1221485-83-1

>  <URL> (1,411)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/09292410502D

 15 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1416

>  <Formula> (1,412)
C13H10N2

>  <MolWeight> (1,412)
194.2319

>  <Cat> (1,412)
S4303

>  <Name> (1,412)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,412)
Aminacrine

>  <Target> (1,412)
Others

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
90-45-9

>  <URL> (1,412)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
benzthiazide.cdx
csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,413)
1417

>  <Formula> (1,413)
C15H14ClN3O4S3

>  <MolWeight> (1,413)
431.93736

>  <Cat> (1,413)
S4308

>  <Name> (1,413)
benzthiazide

>  <Synonyms> (1,413)
Benzothiazide

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
91-33-8

>  <URL> (1,413)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2955    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> (1,414)
1418

>  <Formula> (1,414)
C28H29NO4

>  <MolWeight> (1,414)
443.53416

>  <Cat> (1,414)
S4389

>  <Name> (1,414)
bephenium hydroxynaphthoate

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Others

>  <Form> (1,414)
hydroxynaphthoa

>  <CAS> (1,414)
3818-50-6

>  <URL> (1,414)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
carbadox.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    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
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   10.9119    4.2000    0.0000 C   0  0  0  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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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
    8.4871    0.0000    0.0000 O   0  5  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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   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
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    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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  2  0  0  0  0
  5 10  2  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
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
1419

>  <Formula> (1,415)
C11H10N4O4

>  <MolWeight> (1,415)
262.2215

>  <Cat> (1,415)
S4312

>  <Name> (1,415)
carbadox

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
Others

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
1791337

>  <URL> (1,415)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/09292410502D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    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
  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
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 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1420

>  <Formula> (1,416)
C34H48Na2O7

>  <MolWeight> (1,416)
614.72026

>  <Cat> (1,416)
S4368

>  <Name> (1,416)
Carbenoxolone disodiuM

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Others

>  <Form> (1,416)
disodiuM

>  <CAS> (1,416)
7421-40-1

>  <URL> (1,416)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cephapirin sodium.cdx
csChFnd80/09292410502D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525    4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   10.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  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  1  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  0  0  0  0
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 20 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 26  2  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> (1,417)
1421

>  <Formula> (1,417)
C17H16N3NaO6S2

>  <MolWeight> (1,417)
445.44521

>  <Cat> (1,417)
S4393

>  <Name> (1,417)
cephapirin sodium

>  <Synonyms> (1,417)
Cefapirin Sodium

>  <Target> (1,417)
Others

>  <Form> (1,417)
sodium

>  <CAS> (1,417)
24356-60-3

>  <URL> (1,417)
http://www.selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.4951    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  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 10  2  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
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 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1422

>  <Formula> (1,418)
C12H10N2O5

>  <MolWeight> (1,418)
262.2182

>  <Cat> (1,418)
S4361

>  <Name> (1,418)
cinoxacin

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Others

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
28657-80-9

>  <URL> (1,418)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,419)
1423

>  <Formula> (1,419)
C21H26Cl2O

>  <MolWeight> (1,419)
365.33654

>  <Cat> (1,419)
S4394

>  <Name> (1,419)
clofoctol

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Others

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
37693-01-9

>  <URL> (1,419)
http://www.selleckchem.com/products/clofoctol.html

$$$$
ethoxzolamide.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,420)
1424

>  <Formula> (1,420)
C9H10N2O3S2

>  <MolWeight> (1,420)
258.3173

>  <Cat> (1,420)
S4326

>  <Name> (1,420)
ethoxzolamide

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Others

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
452-35-7

>  <URL> (1,420)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    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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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
1425

>  <Formula> (1,421)
C19H18Cl2N2O4

>  <MolWeight> (1,421)
409.26322

>  <Cat> (1,421)
S4362

>  <Name> (1,421)
glafenine hydrochloride

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
Others

>  <Form> (1,421)
hydrochloride

>  <CAS> (1,421)
65513-72-6

>  <URL> (1,421)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/09292410502D

 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
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    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 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> (1,422)
1426

>  <Formula> (1,422)
C14H25NO6S

>  <MolWeight> (1,422)
335.4164

>  <Cat> (1,422)
S4330

>  <Name> (1,422)
isoetharine mesylate

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Others

>  <Form> (1,422)
mesylate

>  <CAS> (1,422)
7279-75-6

>  <URL> (1,422)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1427

>  <Formula> (1,423)
C14H13N3O5S

>  <MolWeight> (1,423)
335.33512

>  <Cat> (1,423)
S4398

>  <Name> (1,423)
isoxicam

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Others

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
34552-84-6

>  <URL> (1,423)
http://www.selleckchem.com/products/isoxicam.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/09292410502D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,424)
1428

>  <Formula> (1,424)
C22H36N2O10S

>  <MolWeight> (1,424)
520.59364

>  <Cat> (1,424)
S4335

>  <Name> (1,424)
metaproterenol sulfate

>  <Synonyms> (1,424)
Orciprenaline Sulfate

>  <Target> (1,424)
Others

>  <Form> (1,424)
sulfate

>  <CAS> (1,424)
5874-97-5

>  <URL> (1,424)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
meticrane.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,425)
1429

>  <Formula> (1,425)
C10H13NO4S2

>  <MolWeight> (1,425)
275.34452

>  <Cat> (1,425)
S4339

>  <Name> (1,425)
meticrane

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Others

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
1084-65-7

>  <URL> (1,425)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,426)
1430

>  <Formula> (1,426)
C22H38O5

>  <MolWeight> (1,426)
382.53412

>  <Cat> (1,426)
S4415

>  <Name> (1,426)
Misoprostol

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Others

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
59122-46-2

>  <URL> (1,426)
http://www.selleckchem.com/products/misoprostol.html

$$$$
nifenazone.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,427)
1431

>  <Formula> (1,427)
C17H16N4O2

>  <MolWeight> (1,427)
308.33454

>  <Cat> (1,427)
S4401

>  <Name> (1,427)
nifenazone

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Others

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
2139-47-1

>  <URL> (1,427)
http://www.selleckchem.com/products/nifenazone.html

$$$$
untitled.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,428)
1432

>  <Formula> (1,428)
C26H41NO10

>  <MolWeight> (1,428)
527.60444

>  <Cat> (1,428)
S4402

>  <Name> (1,428)
oxelaidin citrate

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Others

>  <Form> (1,428)
citrate

>  <CAS> (1,428)
52432-72-1

>  <URL> (1,428)
http://www.selleckchem.com/products/oxeladin-citrate.html

$$$$
pasiniazid.cdx
csChFnd80/09292410502D

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    6.6083    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    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
  7  9  2  0  0  0  0
  8 10  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
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1433

>  <Formula> (1,429)
C13H14N4O4

>  <MolWeight> (1,429)
290.27466

>  <Cat> (1,429)
S4404

>  <Name> (1,429)
pasiniazid

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Others

>  <Form> (1,429)
Isonicotinic 

>  <CAS> (1,429)
2066-89-9

>  <URL> (1,429)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    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
  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
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1434

>  <Formula> (1,430)
C13H18N4O3

>  <MolWeight> (1,430)
278.30702

>  <Cat> (1,430)
S4345

>  <Name> (1,430)
pentoxifylline

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Others

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1677687

>  <URL> (1,430)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.1073    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    2.1000    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
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1435

>  <Formula> (1,431)
C16H14N2O6S

>  <MolWeight> (1,431)
362.35716

>  <Cat> (1,431)
S4365

>  <Name> (1,431)
phthalylsulfacetamide

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Others

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
131-69-1

>  <URL> (1,431)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
pimozide.cdx
csChFnd80/09292410502D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    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
  9  5  1  0  0  0  0
  8 10  2  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  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  1  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
 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
 25 28  1  0  0  0  0
 21 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 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1436

>  <Formula> (1,432)
C28H29F2N3O

>  <MolWeight> (1,432)
461.5461664

>  <Cat> (1,432)
S4358

>  <Name> (1,432)
pimozide

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Others

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
2062-78-4

>  <URL> (1,432)
http://www.selleckchem.com/products/pimozide.html

$$$$
procodazole.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    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  2  0  0  0  0
  9  2  1  0  0  0  0
  8 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  2  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1437

>  <Formula> (1,433)
C10H10N2O2

>  <MolWeight> (1,433)
190.1986

>  <Cat> (1,433)
S4408

>  <Name> (1,433)
procodazole

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Others

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
23249-97-0

>  <URL> (1,433)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/09292410502D

 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
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    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
    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
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.4000    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> (1,434)
1438

>  <Formula> (1,434)
C32H41NO2

>  <MolWeight> (1,434)
471.67344

>  <Cat> (1,434)
S4353

>  <Name> (1,434)
terfenadine

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Others

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
50679-08-8

>  <URL> (1,434)
http://www.selleckchem.com/products/terfenadine.html

$$$$
tolmetin sodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,435)
1439

>  <Formula> (1,435)
C15H18NNaO5

>  <MolWeight> (1,435)
315.29689

>  <Cat> (1,435)
S4360

>  <Name> (1,435)
tolmetin sodium

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Others

>  <Form> (1,435)
sodium

>  <CAS> (1,435)
64490-92-2

>  <URL> (1,435)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,436)
1440

>  <Formula> (1,436)
C32H39NO2

>  <MolWeight> (1,436)
469.65756

>  <Cat> (1,436)
S4262

>  <Name> (1,436)
Ebastine

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
90729-43-4

>  <URL> (1,436)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,437)
1441

>  <Formula> (1,437)
C14H17N5

>  <MolWeight> (1,437)
255.31828

>  <Cat> (1,437)
S8044

>  <Name> (1,437)
bms-345541

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
I¦ÊB/IKK

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
445430-58-0

>  <URL> (1,437)
http://www.selleckchem.com/products/bms-345541.html

$$$$
IOWH 032.cdx
csChFnd80/09292410502D

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IOWH 032

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N/A

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CFTR

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Raf

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>  <CAS> (1,442)
1228591-30-7

>  <URL> (1,442)
http://www.selleckchem.com/products/tak-632.html

$$$$
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BTK

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Free Base

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1202757-89-8

>  <URL> (1,443)
http://www.selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/09292410502D

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Mdivi-1

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N/A

>  <Target> (1,444)
Dynamin

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
338967-87-6

>  <URL> (1,444)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
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csChFnd80/09292410502D

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C28H32N4O3

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N/A

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JAK

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Free Base

>  <CAS> (1,445)
937272-79-2

>  <URL> (1,445)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
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csChFnd80/09292410502D

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Reverse Transcriptase

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500287-72-9

>  <URL> (1,446)
http://www.selleckchem.com/products/rilpivirine.html

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749886-87-1

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http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/09292410502D

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Sorafenib

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Raf

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Free Base

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284461-73-0

>  <URL> (1,448)
http://www.selleckchem.com/products/sorafenib.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/09292410502D

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C17H16O4

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NF-¦ÊB

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Free Base

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104594-70-9

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http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
SGC-CBP30.cdx
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$$$$
UNC2250.cdx
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CaMK

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iodide

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278603-08-0

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http://www.selleckchem.com/products/nh125.html

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442632-72-6

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phosphatase

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1164470-53-4

>  <URL> (1,458)
http://www.selleckchem.com/products/sal003.html

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236392-56-6

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TGF-beta/Smad

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$$$$
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288250-47-5

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TGF-beta/Smad

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1062368-49-3

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1229208-44-9

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C25H22N6

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S7147

>  <Name> (1,470)
LDN-212854

>  <Synonyms> (1,470)
BMP Inhibitor III

>  <Target> (1,470)
TGF-beta/Smad

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
1432597-26-6

>  <URL> (1,470)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,471)
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CGP 57380

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MNK

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Free Base

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522629-08-9

>  <URL> (1,471)
http://www.selleckchem.com/products/cgp57380.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/09292410502D

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C6H9NO5

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DMOG

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Hydroxylase

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Free Base

>  <CAS> (1,472)
89464-63-1

>  <URL> (1,472)
http://www.selleckchem.com/products/dmog.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/09292410502D

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1477

>  <Formula> (1,473)
C28H33N7O2

>  <MolWeight> (1,473)
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>  <Cat> (1,473)
S7297

>  <Name> (1,473)
AZD9291

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
EGFR

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
1421373-65-0

>  <URL> (1,473)
http://www.selleckchem.com/products/azd9291.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/09292410502D

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Ascomycin (FK520)

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FR 900520, Immunomycin

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Antifection

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Free Base

>  <CAS> (1,474)
104987-12-4

>  <URL> (1,474)
http://www.selleckchem.com/products/ascomycin-fk520.html

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>  <Formula> (1,475)
C22H26FN3O2

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

>  <Target> (1,475)
p38 MAPK

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
585543-15-3

>  <URL> (1,475)
http://www.selleckchem.com/products/losmapimod.html

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SC75741

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NF-¦ÊB

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Free Base

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913822-46-5

>  <URL> (1,476)
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Serine Protease

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848141-11-7

>  <URL> (1,477)
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Phospholipase (e.g. PLA)

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Free Base

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356057-34-6

>  <URL> (1,478)
http://www.selleckchem.com/products/darapladib-sb-480848.html

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TAM Receptor

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>  <CAS> (1,479)
1493764-08-1

>  <URL> (1,479)
http://www.selleckchem.com/products/unc2881.html

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csChFnd80/09292410502D

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>  <CAS> (1,480)
1415562-82-1

>  <URL> (1,480)
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M  END
>  <Mol_ID> (1,484)
1488

>  <Formula> (1,484)
C34H37N5O4

>  <MolWeight> (1,484)
579.68868

>  <Cat> (1,484)
S7051

>  <Name> (1,484)
CGI1746

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
BTK

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
910232-84-7

>  <URL> (1,484)
http://www.selleckchem.com/products/cgi1746.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,485)
1489

>  <Formula> (1,485)
C8H11ClFNO2S

>  <MolWeight> (1,485)
239.6948432

>  <Cat> (1,485)
S7378

>  <Name> (1,485)
AEBSF HCl

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Serine Protease

>  <Form> (1,485)
Hydrochloride

>  <CAS> (1,485)
30827-99-7

>  <URL> (1,485)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,486)
1490

>  <Formula> (1,486)
C19H17Cl3N4O3

>  <MolWeight> (1,486)
455.72228

>  <Cat> (1,486)
S7429

>  <Name> (1,486)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
MALT

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
1047953-91-2

>  <URL> (1,486)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,487)
1491

>  <Formula> (1,487)
C26H37N5O5

>  <MolWeight> (1,487)
499.60248

>  <Cat> (1,487)
S7434

>  <Name> (1,487)
TAPI-1

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Others

>  <Form> (1,487)
Free Base

>  <CAS> (1,487)
171235-71-5

>  <URL> (1,487)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,488)
1492

>  <Formula> (1,488)
C19H18ClN5OS

>  <MolWeight> (1,488)
399.89712

>  <Cat> (1,488)
S7304

>  <Name> (1,488)
CPI-203

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
Epigenetic Reader Domain

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
1446144-04-2

>  <URL> (1,488)
http://www.selleckchem.com/products/cpi-203.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/09292410502D

 32 30  0  0  0  0  0  0  0  0999 V2000
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,489)
1493

>  <Formula> (1,489)
C20H38N6O4R

>  <MolWeight> (1,489)
426.55352

>  <Cat> (1,489)
S7380

>  <Name> (1,489)
Leupeptin Hemisulfate

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
Serine Protease

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
103476-89-7

>  <URL> (1,489)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/09292410502D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,490)
1494

>  <Formula> (1,490)
C22H31Cl2N7O5

>  <MolWeight> (1,490)
544.43144

>  <Cat> (1,490)
S7417

>  <Name> (1,490)
Puromycin 2HCl

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
Antifection

>  <Form> (1,490)
Dihydrochloride

>  <CAS> (1,490)
58-58-2

>  <URL> (1,490)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
BAY57-1293.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,491)
1495

>  <Formula> (1,491)
C18H18N4O3S2

>  <MolWeight> (1,491)
402.49052

>  <Cat> (1,491)
S7546

>  <Name> (1,491)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
DNA/RNA Synthesis

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
348086-71-5

>  <URL> (1,491)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,492)
1496

>  <Formula> (1,492)
C18H13N7

>  <MolWeight> (1,492)
327.34272

>  <Cat> (1,492)
S7524

>  <Name> (1,492)
FR 180204

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
ERK

>  <Form> (1,492)
Free Base

>  <CAS> (1,492)
865362-74-9

>  <URL> (1,492)
http://www.selleckchem.com/products/fr180204.html

$$$$
HO-3867.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,496)
1500

>  <Formula> (1,496)
C29H27F5N2O5S

>  <MolWeight> (1,496)
610.592096

>  <Cat> (1,496)
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>  <Name> (1,496)
SH-4-54

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
STAT

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
1456632-40-8

>  <URL> (1,496)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Micafungin sodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,497)
1501

>  <Formula> (1,497)
C56H70N9NaO23S

>  <MolWeight> (1,497)
1292.25627

>  <Cat> (1,497)
S4287

>  <Name> (1,497)
Micafungin Sodium

>  <Synonyms> (1,497)
FK463 Sodium

>  <Target> (1,497)
Antifection

>  <Form> (1,497)
Sodium Salt

>  <CAS> (1,497)
208538-73-2

>  <URL> (1,497)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,501)
1505

>  <Formula> (1,501)
C24H22N4O3

>  <MolWeight> (1,501)
414.45648

>  <Cat> (1,501)
S7589

>  <Name> (1,501)
N6022

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Others

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
1208315-24-5

>  <URL> (1,501)
http://www.selleckchem.com/products/n6022.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,502)
1506

>  <Formula> (1,502)
C23H34N3Na2O10P

>  <MolWeight> (1,502)
589.483461

>  <Cat> (1,502)
S7382

>  <Name> (1,502)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
Others

>  <Form> (1,502)
Disodium Salt

>  <CAS> (1,502)
164204-38-0

>  <URL> (1,502)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,503)
1507

>  <Formula> (1,503)
C19H17NO3

>  <MolWeight> (1,503)
307.34318

>  <Cat> (1,503)
S7310

>  <Name> (1,503)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
PTEN

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
345630-40-2

>  <URL> (1,503)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,504)
1508

>  <Formula> (1,504)
C22H20FN3O2

>  <MolWeight> (1,504)
377.4115032

>  <Cat> (1,504)
S7566

>  <Name> (1,504)
IM-12

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
GSK-3

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
1129669-05-1

>  <URL> (1,504)
http://www.selleckchem.com/products/im-12.html

$$$$
Amifostine .cdx
csChFnd80/09292410502D

 15 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,505)
1509

>  <Formula> (1,505)
C5H21N2O6PS

>  <MolWeight> (1,505)
268.268801

>  <Cat> (1,505)
S4298

>  <Name> (1,505)
Amifostine

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
Others

>  <Form> (1,505)
Trihydrate

>  <CAS> (1,505)
112901-68-5

>  <URL> (1,505)
http://www.selleckchem.com/products/amifostine.html

$$$$
Biapenem.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1544    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0922    3.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1445    5.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1073    1.7421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7917    5.4419    0.0000 H   0  0  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
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  2  6  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  1  0  0  0  0
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 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,506)
1510

>  <Formula> (1,506)
C15H18N4O4S

>  <MolWeight> (1,506)
350.39282

>  <Cat> (1,506)
S1370

>  <Name> (1,506)
Biapenem

>  <Synonyms> (1,506)
L-627, LJC10627

>  <Target> (1,506)
Antifection

>  <Form> (1,506)
Free Base

>  <CAS> (1,506)
120410-24-4

>  <URL> (1,506)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/09292410502D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3790   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.8661   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   14.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   15.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   16.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412   15.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   14.6247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2957   13.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   15.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   16.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   11.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   10.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1394    8.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8332    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3477   17.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2603   19.1771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4728   19.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   19.8747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439   19.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521   21.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0521   24.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   23.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 88 90  1  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1511

>  <Formula> (1,507)
C56H96N10O19

>  <MolWeight> (1,507)
1213.41704

>  <Cat> (1,507)
S3073

>  <Name> (1,507)
Caspofungin Acetate

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
Antifection

>  <Form> (1,507)
diacetate

>  <CAS> (1,507)
179463-17-3

>  <URL> (1,507)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,508)
1512

>  <Formula> (1,508)
C23H27FN4O3

>  <MolWeight> (1,508)
426.4838832

>  <Cat> (1,508)
S1724

>  <Name> (1,508)
Paliperidone

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Dopamine Receptor

>  <Form> (1,508)
Free Base

>  <CAS> (1,508)
144598-75-4

>  <URL> (1,508)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
Teicoplanin.cdx
csChFnd80/09292410502D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (1,509)
1513

>  <Formula> (1,509)
C135H190Cl2N9O37R2

>  <MolWeight> (1,509)
2601.8972

>  <Cat> (1,509)
S1399

>  <Name> (1,509)
Teicoplanin

>  <Synonyms> (1,509)
Teichomycin

>  <Target> (1,509)
Antifection

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
61036-62-2

>  <URL> (1,509)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
INCB024360.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,510)
1514

>  <Formula> (1,510)
C9H7ClFN5O2

>  <MolWeight> (1,510)
271.6355832

>  <Cat> (1,510)
S7587

>  <Name> (1,510)
INCB024360 analogue

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
IDO

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Free Base

>  <CAS> (1,510)
914471-09-3

>  <URL> (1,510)
http://www.selleckchem.com/products/incb024360.html

$$$$
filgotinib.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,511)
1515

>  <Formula> (1,511)
C21H23N5O3S

>  <MolWeight> (1,511)
425.50402

>  <Cat> (1,511)
S7605

>  <Name> (1,511)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
JAK

>  <Form> (1,511)
Free Base

>  <CAS> (1,511)
1206161-97-8

>  <URL> (1,511)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,512)
1516

>  <Formula> (1,512)
C38H65NO14

>  <MolWeight> (1,512)
759.921

>  <Cat> (1,512)
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>  <Name> (1,512)
Erythromycin Cyclocarbonate

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Antifection

>  <Form> (1,512)
Free Base

>  <CAS> (1,512)
55224-05-0

>  <URL> (1,512)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
GNF5837.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,513)
1517

>  <Formula> (1,513)
C28H21F4N5O2

>  <MolWeight> (1,513)
535.4922528

>  <Cat> (1,513)
S7519

>  <Name> (1,513)
GNF-5837

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Trk receptor

>  <Form> (1,513)
Free Base

>  <CAS> (1,513)
1033769-28-6

>  <URL> (1,513)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,514)
1518

>  <Formula> (1,514)
C29H31F3N6O3

>  <MolWeight> (1,514)
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>  <Cat> (1,514)
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>  <Name> (1,514)
WS6

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
I¦ÊB/IKK

>  <Form> (1,514)
Free Base

>  <CAS> (1,514)
1421227-53-3

>  <URL> (1,514)
http://www.selleckchem.com/products/ws6.html

$$$$
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M  END
>  <Mol_ID> (1,519)
1523

>  <Formula> (1,519)
C20H15NO3

>  <MolWeight> (1,519)
317.338

>  <Cat> (1,519)
S7658

>  <Name> (1,519)
Kartogenin

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
TGF-beta/Smad

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
4727-31-5

>  <URL> (1,519)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Clopidol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,520)
1524

>  <Formula> (1,520)
C7H7Cl2NO

>  <MolWeight> (1,520)
192.04258

>  <Cat> (1,520)
S4142

>  <Name> (1,520)
Clopidol

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Antifection

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
2971-90-6

>  <URL> (1,520)
http://www.selleckchem.com/products/clopidol.html

$$$$
PJ34.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,521)
1525

>  <Formula> (1,521)
C17H18ClN3O2

>  <MolWeight> (1,521)
331.79672

>  <Cat> (1,521)
S7300

>  <Name> (1,521)
PJ34 hcl

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
PARP

>  <Form> (1,521)
Hydrochloride

>  <CAS> (1,521)
344458-15-7

>  <URL> (1,521)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,522)
1526

>  <Formula> (1,522)
C13H15NO2S

>  <MolWeight> (1,522)
249.3287

>  <Cat> (1,522)
S7352

>  <Name> (1,522)
Bay 11-7085

>  <Synonyms> (1,522)
Bay 11-7083

>  <Target> (1,522)
I¦ÊB/IKK

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
196309-76-9

>  <URL> (1,522)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (1,523)
1527

>  <Formula> (1,523)
C20H16N2OS

>  <MolWeight> (1,523)
332.41884

>  <Cat> (1,523)
S7508

>  <Name> (1,523)
JNK inhibitor IX

>  <Synonyms> (1,523)
TCS JNK 5a

>  <Target> (1,523)
JNK

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
312917-14-9

>  <URL> (1,523)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,524)
1528

>  <Formula> (1,524)
C17H27ClN8O5

>  <MolWeight> (1,524)
458.89988

>  <Cat> (1,524)
S7419

>  <Name> (1,524)
Blasticidin S HCl

>  <Synonyms> (1,524)
Blasticidine S HCl

>  <Target> (1,524)
DNA/RNA Synthesis

>  <Form> (1,524)
hydrochloride salt

>  <CAS> (1,524)
589205

>  <URL> (1,524)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/09292410502D

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I¦ÊB/IKK

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Free Base

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1421227-52-2

>  <URL> (1,525)
http://www.selleckchem.com/products/ws3.html

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csChFnd80/09292410502D

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>  <Mol_ID> (1,526)
1530

>  <Formula> (1,526)
C20H28ClN7O3S

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481.99942

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S7634

>  <Name> (1,526)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (1,526)
N/A

>  <Target> (1,526)
JAK

>  <Form> (1,526)
Hydrochloride

>  <CAS> (1,526)
1369761-01-2

>  <URL> (1,526)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,527)
1531

>  <Formula> (1,527)
C12H11NO3

>  <MolWeight> (1,527)
217.22064

>  <Cat> (1,527)
S7188

>  <Name> (1,527)
CID755673

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Others

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
521937-07-5

>  <URL> (1,527)
http://www.selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,528)
1532

>  <Formula> (1,528)
C26H44O4

>  <MolWeight> (1,528)
420.62516

>  <Cat> (1,528)
S7660

>  <Name> (1,528)
Obeticholic Acid

>  <Synonyms> (1,528)
INT-747, 6-ECDCA

>  <Target> (1,528)
FXR

>  <Form> (1,528)
Free Base

>  <CAS> (1,528)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/09292410502D

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HCV Protease

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1256388-51-8

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CRM1

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1392136-43-4

>  <URL> (1,534)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

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Epigenetic Reader Domain

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1300031-52-0

>  <URL> (1,535)
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>  <Mol_ID> (1,536)
1540

>  <Formula> (1,536)
C22H45N5O16S

>  <MolWeight> (1,536)
667.6816

>  <Cat> (1,536)
S4271

>  <Name> (1,536)
Isepamicin Sulphate

>  <Synonyms> (1,536)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,536)
Antifection

>  <Form> (1,536)
Sulphate

>  <CAS> (1,536)
67814-76-0

>  <URL> (1,536)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
PX-478 2HCl.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,537)
1541

>  <Formula> (1,537)
C13H20Cl4N2O3

>  <MolWeight> (1,537)
394.1215

>  <Cat> (1,537)
S7612

>  <Name> (1,537)
PX-478 2HCl

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
HIF

>  <Form> (1,537)
Dihydrochlorid

>  <CAS> (1,537)
685898-44-6

>  <URL> (1,537)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,538)
1542

>  <Formula> (1,538)
C22H22O8

>  <MolWeight> (1,538)
414.40528

>  <Cat> (1,538)
S7668

>  <Name> (1,538)
Picropodophyllin (PPP)

>  <Synonyms> (1,538)
AXL1717

>  <Target> (1,538)
IGF-1R

>  <Form> (1,538)
Free Base

>  <CAS> (1,538)
477-47-4

>  <URL> (1,538)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,539)
1543

>  <Formula> (1,539)
C17H13Cl2NO4

>  <MolWeight> (1,539)
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S7679

>  <Name> (1,539)
YK-4-279

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
DNA/RNA Synthesis

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
1037184-44-3

>  <URL> (1,539)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Piperlongumine.cdx
csChFnd80/09292410502D

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Akt

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896705-16-1

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Poziotinib (HM781-36B, NOV120101).cdx
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csChFnd80/09292410502D

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>  <Formula> (1,545)
C29H35F3N2O3

>  <MolWeight> (1,545)
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S7179

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BAF312 (Siponimod)

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
S1P Receptor

>  <Form> (1,545)
Free Base

>  <CAS> (1,545)
1230487-00-9

>  <URL> (1,545)
http://www.selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,546)
1550

>  <Formula> (1,546)
C22H30ClN3O3S2

>  <MolWeight> (1,546)
484.0749

>  <Cat> (1,546)
S7465

>  <Name> (1,546)
FTI 277 HCl

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Transferase

>  <Form> (1,546)
hydrochloride salt

>  <CAS> (1,546)
180977-34-8

>  <URL> (1,546)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,547)
1551

>  <Formula> (1,547)
C21H19ClN4O2

>  <MolWeight> (1,547)
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S7171

>  <Name> (1,547)
GKT137831

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
NADPH oxidase

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
1218942-37-0

>  <URL> (1,547)
http://www.selleckchem.com/products/gkt137831.html

$$$$
Bikinin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,548)
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>  <Formula> (1,548)
C9H9BrN2O3

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Bikinin

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N/A

>  <Target> (1,548)
GSK-3

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
188011-69-0

>  <URL> (1,548)
http://www.selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
csChFnd80/09292410502D

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no

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1051375-10-0

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http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

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Trk receptor

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219766-25-3

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863127-77-9

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PDGFR

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
557795-19-4

>  <URL> (1,565)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/09292410502D

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EGFR

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183321-74-6

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

$$$$
CL-387785.cdx
csChFnd80/09292410502D

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1571

>  <Formula> (1,567)
C18H13BrN4O

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381.22602

>  <Cat> (1,567)
S7557

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N/A

>  <Target> (1,567)
EGFR

>  <Form> (1,567)
Free Base

>  <CAS> (1,567)
194423-06-8

>  <URL> (1,567)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/09292410502D

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Sirtuin

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Free Base

>  <CAS> (1,568)
1093403-33-8

>  <URL> (1,568)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/09292410502D

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22862-76-6

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Antifection

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Sulfate

>  <CAS> (1,576)
1405-41-0

>  <URL> (1,576)
http://www.selleckchem.com/products/gentamicin-sulfate.html

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>  <Formula> (1,577)
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>  <Name> (1,577)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
p38 MAPK

>  <Form> (1,577)
Free Base

>  <CAS> (1,577)
945614-12-0

>  <URL> (1,577)
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>  <Formula> (1,578)
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Raf

>  <Form> (1,578)
Free Base

>  <CAS> (1,578)
1454682-72-4

>  <URL> (1,578)
http://www.selleckchem.com/products/ly3009120.html

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csChFnd80/09292410502D

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>  <Formula> (1,579)
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>  <MolWeight> (1,579)
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>  <Name> (1,579)
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>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
CSF-1R

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
1029044-16-3

>  <URL> (1,579)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
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Cobimetinib (GDC-0973, RG7420)

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XL518

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MEK

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Free Base

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934660-93-2

>  <URL> (1,580)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/09292410502D

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S7854

>  <Name> (1,581)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
ERK

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
869886-67-9

>  <URL> (1,581)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/09292410502D

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1586

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C21H29N6O5P

>  <MolWeight> (1,582)
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S7856

>  <Name> (1,582)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Reverse Transcriptase

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
379270-37-8

>  <URL> (1,582)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
KC7F2.cdx
csChFnd80/09292410502D

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KC7F2

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N/A

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HIF

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Free Base

>  <CAS> (1,583)
927822-86-4

>  <URL> (1,583)
http://www.selleckchem.com/products/kc7f2.html

$$$$
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csChFnd80/09292410502D

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N/A

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DNA/RNA Synthesis

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Free Base

>  <CAS> (1,584)
259793-96-9

>  <URL> (1,584)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

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Vorapaxar (SCH 530348)

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SCH 530348, MK-5348

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Protease-activated Receptor

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Free Base

>  <CAS> (1,592)
618385-01-6

>  <URL> (1,592)
http://www.selleckchem.com/products/vorapaxar.html

$$$$
VTX-2337.cdx
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Motolimod (VTX-2337)

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N/A

>  <Target> (1,593)
TLR

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
926927-61-9

>  <URL> (1,593)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

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Dehydrogenase

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
459147-39-8

>  <URL> (1,594)
http://www.selleckchem.com/products/sw033291.html

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>  <Formula> (1,595)
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>  <Name> (1,595)
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>  <Target> (1,595)
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>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
256376-24-6

>  <URL> (1,595)
http://www.selleckchem.com/products/bay-41-2272.html

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23110-15-8

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944842-54-0

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http://www.selleckchem.com/products/decernotinib-vx-509.html

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896720-20-0

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2591-17-5

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1627709-94-7

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csChFnd80/09292410502D

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223387-75-5

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1306760-87-1

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M  END
>  <Mol_ID> (1,606)
1610

>  <Formula> (1,606)
C32H46O8

>  <MolWeight> (1,606)
558.70284

>  <Cat> (1,606)
S8165

>  <Name> (1,606)
Cucurbitacin B

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Microtubule Associated

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
6199-67-3

>  <URL> (1,606)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
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csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,607)
1611

>  <Formula> (1,607)
C13H14N8O2

>  <MolWeight> (1,607)
314.30266

>  <Cat> (1,607)
S8138

>  <Name> (1,607)
Molidustat(BAY 85-3934)

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
HIF

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
1154028-82-6

>  <URL> (1,607)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,608)
1612

>  <Formula> (1,608)
C26H24N6O2

>  <MolWeight> (1,608)
452.50776

>  <Cat> (1,608)
S7936

>  <Name> (1,608)
KD025 (SLx-2119)

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
ROCK

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
911417-87-3

>  <URL> (1,608)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
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csChFnd80/09292410502D

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 26 28  1  0  0  0  0
 21 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
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,609)
1613

>  <Formula> (1,609)
C26H25F2N3O6

>  <MolWeight> (1,609)
513.4900064

>  <Cat> (1,609)
S7311

>  <Name> (1,609)
Q-VD-Oph

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
Caspase

>  <Form> (1,609)
Free Base

>  <CAS> (1,609)
1135695-98-5

>  <URL> (1,609)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$

csChFnd80/09292410502D

 59 64  0  0  0  0  0  0  0  0999 V2000
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   11.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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 35 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  1  0  0  0
 46 32  1  1  0  0  0
 38 50  1  0  0  0  0
 40 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 52 54  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  1  0  0  0
 39 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
1614

>  <Formula> (1,610)
C38H42Cl2F4N6O9

>  <MolWeight> (1,610)
873.6744928

>  <Cat> (1,610)
S2152

>  <Name> (1,610)
Sitafloxacin hydrate

>  <Synonyms> (1,610)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (1,610)
Antifection

>  <Form> (1,610)
1.5 hydrate

>  <CAS> (1,610)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (1,610)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    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
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    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    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
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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  2 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,611)
1615

>  <Formula> (1,611)
C19H27N3O6

>  <MolWeight> (1,611)
393.43418

>  <Cat> (1,611)
S8171

>  <Name> (1,611)
Daprodustat (GSK1278863)

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
HIF

>  <Form> (1,611)
Free Base

>  <CAS> (1,611)
960539-70-2

>  <URL> (1,611)
http://www.selleckchem.com/products/daprodustat.html

$$$$
Chaetocin.cdx
csChFnd80/09292410502D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 13  1  0  0  0  0
 10 11  1  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
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,612)
1616

>  <Formula> (1,612)
C30H28N6O6S4

>  <MolWeight> (1,612)
696.83992

>  <Cat> (1,612)
S8068

>  <Name> (1,612)
Chaetocin

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Histone Methyltransferase

>  <Form> (1,612)
Free Base

>  <CAS> (1,612)
28097-03-2

>  <URL> (1,612)
http://www.selleckchem.com/products/chaetocin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/09292410502D

 13 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9819    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9819    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    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
  2  4  1  0  0  0  0
  1  5  1  1  0  0  0
  4  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
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,613)
1617

>  <Formula> (1,613)
C5H13BClNO4S

>  <MolWeight> (1,613)
229.49002

>  <Cat> (1,613)
S7929

>  <Name> (1,613)
BEC Hydrochloride

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Others

>  <Form> (1,613)
hydrochloride salt

>  <CAS> (1,613)
222638-67-7

>  <URL> (1,613)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    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 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    4.9000    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
    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  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
    4.8497    4.2000    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 O   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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    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
   13.3368    2.1000    0.0000 O   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
   14.5492    2.8000    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
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  1  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
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  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  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
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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 25  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
1618

>  <Formula> (1,614)
C29H33NO5

>  <MolWeight> (1,614)
475.57602

>  <Cat> (1,614)
S7911

>  <Name> (1,614)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
PD-1/PD-L1

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
1675201-83-8

>  <URL> (1,614)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5854    1.2124    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
  3  8  1  0  0  0  0
  7  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  7  1  0  0  0  0
  8 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 18  8  1  0  0  0  0
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 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 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
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
1619

>  <Formula> (1,615)
C22H21F2N3O

>  <MolWeight> (1,615)
381.4184464

>  <Cat> (1,615)
S7870

>  <Name> (1,615)
LJH685

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
S6 Kinase

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
1627710-50-2

>  <URL> (1,615)
http://www.selleckchem.com/products/ljh685.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9000    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
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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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    7.2746    4.2000    0.0000 N   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
    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
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    2.4249    2.8000    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
   13.4558    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4558    4.6326    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
    9.7662    7.3084    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
  6  8  1  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
  7 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
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 16  7  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
1620

>  <Formula> (1,616)
C19H19ClN4O3

>  <MolWeight> (1,616)
386.83216

>  <Cat> (1,616)
S8178

>  <Name> (1,616)
Wnt agonist 1

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Wnt/beta-catenin

>  <Form> (1,616)
Hydrochloride

>  <CAS> (1,616)
853220-52-7(free-base)

>  <URL> (1,616)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
MCC950.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4116    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0660    0.1876    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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CP-456773

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Free Base

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256373-96-3

>  <URL> (1,617)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

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csChFnd80/09292410502D

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EGFR

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Free Base

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122520-85-8

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http://www.selleck.cn/products/ag99.html

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Oclacitinib maleate.cdx
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C19H27N5O6S

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453.51258

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PF-03394197

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JAK

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Free Base

>  <CAS> (1,619)
1640292-55-2

>  <URL> (1,619)
http://www.selleckchem.com/products/oclacitinib-maleate.html

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MLN2480.cdx
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Raf

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1096708-71-2

>  <URL> (1,620)
http://www.selleckchem.com/products/mln2480.html

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Halofuginone.cdx
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854107-55-4

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1239875-86-5

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M  END
>  <Mol_ID> (1,634)
1638

>  <Formula> (1,634)
C42H88N14O36S3

>  <MolWeight> (1,634)
1461.41532

>  <Cat> (1,634)
S4523

>  <Name> (1,634)
Dihydrostreptomycin sulfate

>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Antifection

>  <Form> (1,634)
1.5Sulfate

>  <CAS> (1,634)
5490-27-7

>  <URL> (1,634)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
MRT68921.cdx
csChFnd80/09292410502D

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A   35
xHCl
M  END
>  <Mol_ID> (1,635)
1639

>  <Formula> (1,635)
C26H36N6O2R

>  <MolWeight> (1,635)
464.60304

>  <Cat> (1,635)
S7948

>  <Name> (1,635)
MRT67307 HCl

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
I¦ÊB/IKK

>  <Form> (1,635)
hydrochloride

>  <CAS> (1,635)
1190378-57-4 (free-base)

>  <URL> (1,635)
http://www.selleckchem.com/products/mrt67307.html

$$$$
SBI-0640756.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,641)
1645

>  <Formula> (1,641)
C21H19N3O4

>  <MolWeight> (1,641)
377.39326

>  <Cat> (1,641)
S8169

>  <Name> (1,641)
GSK481

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
TNF-alpha

>  <Form> (1,641)
Free Base

>  <CAS> (1,641)
1622849-58-4

>  <URL> (1,641)
http://www.selleckchem.com/products/gsk481.html

$$$$
Tyloxapol.cdx
csChFnd80/09292410502D

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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> (1,642)
1646

>  <Formula> (1,642)
C51H80O6R5

>  <MolWeight> (1,642)
789.1773

>  <Cat> (1,642)
S4578

>  <Name> (1,642)
Tyloxapol

>  <Synonyms> (1,642)
Triton WR1339

>  <Target> (1,642)
Others

>  <Form> (1,642)
Free Base

>  <CAS> (1,642)
25301-02-4

>  <URL> (1,642)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
Triacetin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,643)
1647

>  <Formula> (1,643)
C9H14O6

>  <MolWeight> (1,643)
218.20386

>  <Cat> (1,643)
S4581

>  <Name> (1,643)
Triacetin

>  <Synonyms> (1,643)
	Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,643)
Others

>  <Form> (1,643)
Free Base

>  <CAS> (1,643)
102-76-1

>  <URL> (1,643)
http://www.selleckchem.com/products/triacetin.html

$$$$
GSK2292767.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,644)
1648

>  <Formula> (1,644)
C24H28N6O5S

>  <MolWeight> (1,644)
512.58132

>  <Cat> (1,644)
S7938

>  <Name> (1,644)
GSK2292767

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
PI3K

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
1254036-66-2

>  <URL> (1,644)
http://www.selleckchem.com/products/gsk2292767.html

$$$$
AMG337.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,645)
1649

>  <Formula> (1,645)
C23H22FN7O3

>  <MolWeight> (1,645)
463.4642832

>  <Cat> (1,645)
S8167

>  <Name> (1,645)
AMG 337

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
c-Met

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
1173699-31-4

>  <URL> (1,645)
http://www.selleckchem.com/products/amg-337.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,646)
1650

>  <Formula> (1,646)
C7H8O

>  <MolWeight> (1,646)
108.13782

>  <Cat> (1,646)
S4600

>  <Name> (1,646)
Benzyl alcohol

>  <Synonyms> (1,646)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,646)
Others

>  <Form> (1,646)
Free Base

>  <CAS> (1,646)
100-51-6

>  <URL> (1,646)
http://www.selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/09292410502D

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1651

>  <Formula> (1,647)
C14H12O2

>  <MolWeight> (1,647)
212.24388

>  <Cat> (1,647)
S4599

>  <Name> (1,647)
Benzyl benzoate

>  <Synonyms> (1,647)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,647)
Others

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
120-51-4

>  <URL> (1,647)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,648)
1652

>  <Formula> (1,648)
C38H84N10O34S5

>  <MolWeight> (1,648)
1385.44516

>  <Cat> (1,648)
S4540

>  <Name> (1,648)
Sisomicin sulfate

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Antifection

>  <Form> (1,648)
2.5Sulfate

>  <CAS> (1,648)
53179-09-2

>  <URL> (1,648)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
NQDI-1.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,649)
1653

>  <Formula> (1,649)
C19H13NO4

>  <MolWeight> (1,649)
319.31082

>  <Cat> (1,649)
S8289

>  <Name> (1,649)
NQDI-1

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Caspase

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
175026-96-7

>  <URL> (1,649)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/09292410502D

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n
M  END
>  <Mol_ID> (1,650)
1654

>  <Formula> (1,650)
C50H82Na2O41RS2

>  <MolWeight> (1,650)
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>  <Name> (1,650)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (1,650)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (1,650)
Others

>  <Form> (1,650)
Free Base

>  <CAS> (1,650)
182410-00-0

>  <URL> (1,650)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
Tubercidin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,651)
1655

>  <Formula> (1,651)
C11H14N4O4

>  <MolWeight> (1,651)
266.25326

>  <Cat> (1,651)
S8095

>  <Name> (1,651)
Tubercidin

>  <Synonyms> (1,651)
7-deaza-adenosine

>  <Target> (1,651)
DNA/RNA Synthesis

>  <Form> (1,651)
Free Base

>  <CAS> (1,651)
69-33-0

>  <URL> (1,651)
http://www.selleckchem.com/products/tubercidin.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,652)
1656

>  <Formula> (1,652)
C27H34ClNO2S

>  <MolWeight> (1,652)
472.08236

>  <Cat> (1,652)
S8236

>  <Name> (1,652)
MK-886 (L-663,536)

>  <Synonyms> (1,652)
L-663536

>  <Target> (1,652)
Lipoxygenase

>  <Form> (1,652)
Free Base

>  <CAS> (1,652)
118414-82-7

>  <URL> (1,652)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,653)
1657

>  <Formula> (1,653)
C26H26N6O2S

>  <MolWeight> (1,653)
486.58864

>  <Cat> (1,653)
S8294

>  <Name> (1,653)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,653)
BI 1482694, HM61713, HM71224

>  <Target> (1,653)
EGFR

>  <Form> (1,653)
Free Base

>  <CAS> (1,653)
1353550-13-6

>  <URL> (1,653)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
S4606 Glutathione.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,654)
1658

>  <Formula> (1,654)
C10H17N3O6S

>  <MolWeight> (1,654)
307.32348

>  <Cat> (1,654)
S4606

>  <Name> (1,654)
Glutathione

>  <Synonyms> (1,654)
Isethion, Glutathion, Tathion

>  <Target> (1,654)
Others

>  <Form> (1,654)
Free Base

>  <CAS> (1,654)
70-18-8

>  <URL> (1,654)
http://www.selleckchem.com/products/glutathione.html

$$$$
S4695 D panthenol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,655)
1659

>  <Formula> (1,655)
C9H19NO4

>  <MolWeight> (1,655)
205.25146

>  <Cat> (1,655)
S4695

>  <Name> (1,655)
D panthenol

>  <Synonyms> (1,655)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,655)
Vitamin

>  <Form> (1,655)
Free Base

>  <CAS> (1,655)
81-13-0

>  <URL> (1,655)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/09292410502D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    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  1  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  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 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
 18 19  1  0  0  0  0
 18 20  1  6  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
 23 25  1  6  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  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,656)
1660

>  <Formula> (1,656)
C29H50O2

>  <MolWeight> (1,656)
430.7061

>  <Cat> (1,656)
S4686

>  <Name> (1,656)
Vitamin E

>  <Synonyms> (1,656)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,656)
COX,VEGFR

>  <Form> (1,656)
Free Base

>  <CAS> (1,656)
21590

>  <URL> (1,656)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    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
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 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
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
1661

>  <Formula> (1,657)
C16H19N3O4S

>  <MolWeight> (1,657)
349.40476

>  <Cat> (1,657)
S4671

>  <Name> (1,657)
Cefradine

>  <Synonyms> (1,657)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,657)
Antifection

>  <Form> (1,657)
Free Base

>  <CAS> (1,657)
38821-53-3

>  <URL> (1,657)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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    3.5000    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    5.6000    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
    2.4249    0.7000    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
    3.6373    2.8000    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   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
    8.4871    2.8000    0.0000 C   0  0  2  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
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  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
   12.1244    4.9000    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
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    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
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    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
   18.1865    5.6000    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
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    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
  3  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
  4 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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
1662

>  <Formula> (1,658)
C26H27F4N3O7

>  <MolWeight> (1,658)
569.5020928

>  <Cat> (1,658)
S7775

>  <Name> (1,658)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,658)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,658)
Caspase

>  <Form> (1,658)
Free Base

>  <CAS> (1,658)
254750-02-2

>  <URL> (1,658)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/09292410502D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4408    1.3951    0.0000 O   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  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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 13  8  1  0  0  0  0
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 12 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
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 36 39  1  0  0  0  0
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M  END
>  <Mol_ID> (1,659)
1663

>  <Formula> (1,659)
C18H38N4O15S

>  <MolWeight> (1,659)
582.57712

>  <Cat> (1,659)
S2315

>  <Name> (1,659)
Kanamycin sulfate

>  <Synonyms> (1,659)
Kanamycin monosulfate

>  <Target> (1,659)
Antifection

>  <Form> (1,659)
sulfate

>  <CAS> (1,659)
25389-94-0

>  <URL> (1,659)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  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
  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
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  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> (1,660)
1664

>  <Formula> (1,660)
C15H10O4

>  <MolWeight> (1,660)
254.2375

>  <Cat> (1,660)
S8319

>  <Name> (1,660)
7,8-Dihydroxyflavone

>  <Synonyms> (1,660)
7,8-DHF

>  <Target> (1,660)
Trk receptor

>  <Form> (1,660)
Free Base

>  <CAS> (1,660)
38183-03-8

>  <URL> (1,660)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/09292410502D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3127    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,661)
1665

>  <Formula> (1,661)
C56H100N16O17S

>  <MolWeight> (1,661)
1301.5552

>  <Cat> (1,661)
S1395

>  <Name> (1,661)
Polymyxin B sulphate

>  <Synonyms> (1,661)
Aerosporin, PMB, Poly-RX

>  <Target> (1,661)
Antifection

>  <Form> (1,661)
sulfate

>  <CAS> (1,661)
1405-20-5, 4135-11-9 (free base)

>  <URL> (1,661)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
MLR-1023.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,662)
1666

>  <Formula> (1,662)
C11H10N2O2

>  <MolWeight> (1,662)
202.2093

>  <Cat> (1,662)
S8321

>  <Name> (1,662)
MLR-1023

>  <Synonyms> (1,662)
Tolimidone, CP-26154

>  <Target> (1,662)
Others

>  <Form> (1,662)
Free Base

>  <CAS> (1,662)
41964-07-2

>  <URL> (1,662)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/09292410502D

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1667

>  <Formula> (1,663)
C24H24FN7O

>  <MolWeight> (1,663)
445.4920632

>  <Cat> (1,663)
S8292

>  <Name> (1,663)
Selonsertib (GS-4997)

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Caspase

>  <Form> (1,663)
Free Base

>  <CAS> (1,663)
1448428-04-3

>  <URL> (1,663)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,664)
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>  <Formula> (1,664)
C10H12O2

>  <MolWeight> (1,664)
164.20108

>  <Cat> (1,664)
S4706

>  <Name> (1,664)
Eugenol

>  <Synonyms> (1,664)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,664)
Others

>  <Form> (1,664)
Free Base

>  <CAS> (1,664)
97-53-0

>  <URL> (1,664)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,665)
1669

>  <Formula> (1,665)
C28H50N4O7

>  <MolWeight> (1,665)
554.7192

>  <Cat> (1,665)
S7038

>  <Name> (1,665)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,665)
N/A

>  <Target> (1,665)
Proteasome

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
134381-21-8

>  <URL> (1,665)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/09292410502D

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1670

>  <Formula> (1,666)
C19H11N3Na2O7S2

>  <MolWeight> (1,666)
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>  <Cat> (1,666)
S8182

>  <Name> (1,666)
NSC87877

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
Others

>  <Form> (1,666)
sodium salt

>  <CAS> (1,666)
56932-43-5

>  <URL> (1,666)
http://www.selleckchem.com/products/nsc87877.html

$$$$
SIS3.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,667)
1671

>  <Formula> (1,667)
C28H28ClN3O3

>  <MolWeight> (1,667)
489.99322

>  <Cat> (1,667)
S7959

>  <Name> (1,667)
SIS3 HCl

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
TGF-beta/Smad

>  <Form> (1,667)
hydrochloride

>  <CAS> (1,667)
521984-48-5

>  <URL> (1,667)
http://www.selleckchem.com/products/sis3.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,668)
1672

>  <Formula> (1,668)
C12H22O11

>  <MolWeight> (1,668)
342.29648

>  <Cat> (1,668)
S4704

>  <Name> (1,668)
D-(+)-Cellobiose

>  <Synonyms> (1,668)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (1,668)
Others

>  <Form> (1,668)
Free Base

>  <CAS> (1,668)
528-50-7

>  <URL> (1,668)
http://www.selleckchem.com/products/d-cellobiose.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,669)
1673

>  <Formula> (1,669)
C8H12O4

>  <MolWeight> (1,669)
172.17848

>  <Cat> (1,669)
S4712

>  <Name> (1,669)
Diethylmaleate

>  <Target> (1,669)
Others

>  <Form> (1,669)
Free Base

>  <CAS> (1,669)
141-05-9

>  <URL> (1,669)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,670)
1674

>  <Formula> (1,670)
C19H14FN3O3S

>  <MolWeight> (1,670)
383.3961632

>  <Cat> (1,670)
S8242

>  <Name> (1,670)
EAI045

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
EGFR

>  <Form> (1,670)
Free Base

>  <CAS> (1,670)
1942114-09-1

>  <URL> (1,670)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/09292410502D

158159  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,671)
1675

>  <Formula> (1,671)
C104H178N26O25S2

>  <MolWeight> (1,671)
2256.81532

>  <Cat> (1,671)
S8309

>  <Name> (1,671)
ATI-2341

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
CXCR

>  <Form> (1,671)
Free Base

>  <CAS> (1,671)
1337878-62-2

>  <URL> (1,671)
http://www.selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/09292410502D

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517-89-5

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1360614-48-7

>  <URL> (1,674)
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648903-57-5

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1223405-08-0

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MEK

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hydrochloride

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2002381-31-7

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EGFR

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113104-25-9

>  <URL> (1,678)
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ZK756326 2HCl

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N/A

>  <Target> (1,679)
CXCR

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874911-96-3

>  <URL> (1,679)
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JAK

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1271022-90-2

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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
1685

>  <Formula> (1,681)
C4H9NO2

>  <MolWeight> (1,681)
103.11976

>  <Cat> (1,681)
S4700

>  <Name> (1,681)
4-Aminobutyric acid

>  <Synonyms> (1,681)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,681)
GABA Receptor

>  <Form> (1,681)
Free Base

>  <CAS> (1,681)
20791

>  <URL> (1,681)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/09292410502D

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    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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 11 13  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,682)
1686

>  <Formula> (1,682)
C26H40O5

>  <MolWeight> (1,682)
432.5928

>  <Cat> (1,682)
S4709

>  <Name> (1,682)
Latanoprost

>  <Synonyms> (1,682)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,682)
GPR

>  <Form> (1,682)
Free Base

>  <CAS> (1,682)
130209-82-4

>  <URL> (1,682)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  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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M  END
>  <Mol_ID> (1,683)
1687

>  <Formula> (1,683)
C15H14O6

>  <MolWeight> (1,683)
290.26806

>  <Cat> (1,683)
S3974

>  <Name> (1,683)
(+)-Catechin hydrate

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Others

>  <Form> (1,683)
hydrate 

>  <CAS> (1,683)
225937-10-0

>  <URL> (1,683)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,684)
1688

>  <Formula> (1,684)
C22H15F3N4O2

>  <MolWeight> (1,684)
424.3753096

>  <Cat> (1,684)
S8189

>  <Name> (1,684)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
VEGFR

>  <Form> (1,684)
Free Base

>  <CAS> (1,684)
861875-60-7

>  <URL> (1,684)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,685)
1689

>  <Formula> (1,685)
C22H15NO4S2

>  <MolWeight> (1,685)
421.4888

>  <Cat> (1,685)
S8306

>  <Name> (1,685)
Leukadherin-1

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
Integrin

>  <Form> (1,685)
Free Base

>  <CAS> (1,685)
344897-95-6

>  <URL> (1,685)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
Pamapimod.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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p38 MAPK

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546-43-0

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AS101.cdx
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106566-58-9

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VEGFR

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Free Base

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890128-81-1

>  <URL> (1,689)
http://www.selleckchem.com/products/bfh772.html

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MK571.cdx
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csChFnd80/09292410502D

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1384426-12-3

>  <URL> (1,692)
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94079-81-9

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http://www.selleck.cn/products/poliumoside.html

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>  <Mol_ID> (1,703)
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>  <Formula> (1,703)
C16H18Cl2N4O

>  <MolWeight> (1,703)
353.24632

>  <Cat> (1,703)
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>  <Name> (1,703)
Y-39983 HCl

>  <Synonyms> (1,703)
Y-33075 HCl

>  <Target> (1,703)
ROCK

>  <Form> (1,703)
dihydrochloride

>  <CAS> (1,703)
173897-44-4

>  <URL> (1,703)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
NSC12.cdx
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>  <Mol_ID> (1,704)
1708

>  <Formula> (1,704)
C24H34F6O3

>  <MolWeight> (1,704)
484.5153792

>  <Cat> (1,704)
S7940

>  <Name> (1,704)
NSC12

>  <Synonyms> (1,704)
NSC 172285

>  <Target> (1,704)
FGFR

>  <Form> (1,704)
Free Base

>  <CAS> (1,704)
102586-30-1

>  <URL> (1,704)
http://www.selleckchem.com/products/nsc12.html

$$$$
SRT2183.cdx
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>  <Mol_ID> (1,705)
1709

>  <Formula> (1,705)
C27H24N4O2S

>  <MolWeight> (1,705)
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>  <Cat> (1,705)
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>  <Name> (1,705)
SRT2183

>  <Synonyms> (1,705)
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>  <Target> (1,705)
Sirtuin

>  <Form> (1,705)
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>  <CAS> (1,705)
1001908-89-9

>  <URL> (1,705)
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$$$$
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Histone Methyltransferase

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Free Base

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1255580-76-7

>  <URL> (1,706)
http://www.selleckchem.com/products/unc0638.html

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Nemiralisib

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PI3K

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Free Base

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1254036-71-9

>  <URL> (1,707)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/09292410502D

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C10H9NaO4

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S4740

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Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

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24276-84-4

>  <URL> (1,708)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/09292410502D

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Danshensu

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P450

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Free Base

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76822-21-4

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

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Capsazepine.cdx
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TRPV

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138977-28-3

>  <URL> (1,710)
http://www.selleckchem.com/products/capsazepine.html

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S49076.cdx
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Free Base

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1265965-22-7

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http://www.selleckchem.com/products/s49076.html

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csChFnd80/09292410502D

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Osilodrostat

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Hydroxylase

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Free Base

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928134-65-0

>  <URL> (1,712)
http://www.selleckchem.com/products/lci699.html

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GSK583.cdx
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1717

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GSK583

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NF-¦ÊB

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Free Base

>  <CAS> (1,713)
1346547-00-9

>  <URL> (1,713)
http://www.selleckchem.com/products/gsk583.html

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1400W.cdx
csChFnd80/09292410502D

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1400W 2HCl

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N-(3-(Aminomethyl)benzyl)acetamidine

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Others

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dihydrochloride

>  <CAS> (1,714)
214358-33-5

>  <URL> (1,714)
http://www.selleckchem.com/products/1400w.html

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BP-1-102.cdx
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STAT

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1334493-07-0

>  <URL> (1,715)
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1338540-63-8(free base)

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1849590-01-7

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C27H24FN7O3

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CCT196969

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N/A

>  <Target> (1,720)
Raf

>  <Form> (1,720)
Free Base

>  <CAS> (1,720)
1163719-56-9

>  <URL> (1,720)
http://www.selleckchem.com/products/cct196969.html

$$$$
AMD3465.cdx
csChFnd80/09292410502D

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C24H44Br6N6

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896.07036

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S2879

>  <Name> (1,721)
AMD3465 hexahydrobromide

>  <Synonyms> (1,721)
N/A

>  <Target> (1,721)
CXCR

>  <Form> (1,721)
HBr

>  <CAS> (1,721)
185991-07-5, 185991-24-6 (free base)

>  <URL> (1,721)
http://www.selleckchem.com/products/amd3465.html

$$$$
JTE-013.cdx
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1726

>  <Formula> (1,722)
C17H19Cl2N7O

>  <MolWeight> (1,722)
408.28506

>  <Cat> (1,722)
S7182

>  <Name> (1,722)
JTE-013

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
S1P Receptor

>  <Form> (1,722)
Free Base

>  <CAS> (1,722)
383150-41-2

>  <URL> (1,722)
http://www.selleckchem.com/products/jte-013.html

$$$$

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>  <Formula> (1,723)
C25H27N7O3S2

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>  <Name> (1,723)
SKLB4771 /FLT3-IN-1

>  <Synonyms> (1,723)
N/A

>  <Target> (1,723)
FLT3

>  <Form> (1,723)
Free Base

>  <CAS> (1,723)
1370256-78-2

>  <URL> (1,723)
http://www.selleck.cn/products/sklb4771-flt3-in1.html

$$$$
CC-122.cdx
csChFnd80/09292410502D

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>  <Formula> (1,724)
C14H14N4O3

>  <MolWeight> (1,724)
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>  <Cat> (1,724)
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>  <Name> (1,724)
Avadomide(CC-122)

>  <Synonyms> (1,724)
N/A

>  <Target> (1,724)
E3 Ligase

>  <Form> (1,724)
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>  <CAS> (1,724)
1015474-32-4

>  <URL> (1,724)
http://www.selleckchem.com/products/cc-122.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/09292410502D

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M  END
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1729

>  <Formula> (1,725)
C30H42N8O3

>  <MolWeight> (1,725)
562.70628

>  <Cat> (1,725)
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>  <Name> (1,725)
ASP8273 (Naquotinib)

>  <Synonyms> (1,725)
N/A

>  <Target> (1,725)
EGFR

>  <Form> (1,725)
Free Base

>  <CAS> (1,725)
1448232-80-1

>  <URL> (1,725)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,726)
1730

>  <Formula> (1,726)
C25H23ClN6O3

>  <MolWeight> (1,726)
490.94152

>  <Cat> (1,726)
S8166

>  <Name> (1,726)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
BTK

>  <Form> (1,726)
hydrochloride

>  <CAS> (1,726)
1439901-97-9

>  <URL> (1,726)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,727)
1731

>  <Formula> (1,727)
C15H18O2

>  <MolWeight> (1,727)
230.30222

>  <Cat> (1,727)
S8291

>  <Name> (1,727)
Atractylenolide I

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
Immunology & Inflammation related

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
73069-13-3
73069-13-3

>  <URL> (1,727)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
SUN11602.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,728)
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OTS964

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
Others

>  <Form> (1,732)
dihydrochloride

>  <CAS> (1,732)
1338545-07-5(HCl salt)

>  <URL> (1,732)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
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JNK

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hydrochloride

>  <CAS> (1,733)
899805-25-5 (free base)

>  <URL> (1,733)
http://www.selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
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S8493

>  <Name> (1,734)
PD-166866

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
FGFR

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
192705-79-6

>  <URL> (1,734)
http://www.selleckchem.com/products/pd-166866.html

$$$$
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>  <Formula> (1,735)
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>  <Synonyms> (1,735)
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>  <Target> (1,735)
FGFR

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
1707289-21-1

>  <URL> (1,735)
http://www.selleckchem.com/products/blu-554.html

$$$$
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C24H27NO5S

>  <MolWeight> (1,736)
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>  <Name> (1,736)
Troglitazone (CS-045)

>  <Synonyms> (1,736)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (1,736)
PPAR

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
97322-87-7

>  <URL> (1,736)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
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csChFnd80/09292410502D

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>  <Formula> (1,737)
C18H26Cl2N6O

>  <MolWeight> (1,737)
413.34464

>  <Cat> (1,737)
S7738

>  <Name> (1,737)
PRT-060318 (PRT318)

>  <Synonyms> (1,737)
PRT318

>  <Target> (1,737)
Syk

>  <Form> (1,737)
hydrochloride salt

>  <CAS> (1,737)
1194961-19-7 (free base)

>  <URL> (1,737)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
Cl-amidine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,738)
1742

>  <Formula> (1,738)
C16H20ClF3N4O4

>  <MolWeight> (1,738)
424.8026096

>  <Cat> (1,738)
S8141

>  <Name> (1,738)
Cl-amidine

>  <Synonyms> (1,738)
N/A

>  <Target> (1,738)
Immunology & Inflammation related

>  <Form> (1,738)
trifluoroacetate

>  <CAS> (1,738)
1043444-18-3

>  <URL> (1,738)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
GSK2193874.cdx
csChFnd80/09292410502D

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>  <Formula> (1,739)
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>  <MolWeight> (1,739)
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>  <Cat> (1,739)
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>  <Name> (1,739)
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>  <Synonyms> (1,739)
N/A

>  <Target> (1,739)
TRPV

>  <Form> (1,739)
Free Base

>  <CAS> (1,739)
1336960-13-4

>  <URL> (1,739)
http://www.selleckchem.com/products/gsk2193874.html

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DAPTA.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,740)
1744

>  <Formula> (1,740)
C35H56N10O15

>  <MolWeight> (1,740)
856.87714

>  <Cat> (1,740)
S8501

>  <Name> (1,740)
DAPTA

>  <Synonyms> (1,740)
D-Ala-peptide T-amide, peptide T

>  <Target> (1,740)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (1,740)
free base

>  <CAS> (1,740)
106362-34-9

>  <URL> (1,740)
http://www.selleckchem.com/products/dapta.html

$$$$
AD80.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,741)
1745

>  <Formula> (1,741)
C22H19F4N7O

>  <MolWeight> (1,741)
473.4261728

>  <Cat> (1,741)
S8518

>  <Name> (1,741)
AD80

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (1,741)
free base

>  <CAS> (1,741)
1384071-99-1

>  <URL> (1,741)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/09292410502D

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>  <Formula> (1,742)
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Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (1,742)
PD-1

>  <CAS> (1,742)
1353563-85-5

>  <URL> (1,742)
http://www.selleckchem.com/products/aunp-12.html

$$$$
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>  <MolWeight> (1,743)
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>  <Cat> (1,743)
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>  <Name> (1,743)
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>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
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>  <Form> (1,743)
free base

>  <CAS> (1,743)
1437321-24-8

>  <URL> (1,743)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
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csChFnd80/09292410502D

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>  <Mol_ID> (1,744)
1748

>  <Formula> (1,744)
C12H13ClO2

>  <MolWeight> (1,744)
224.68342

>  <Cat> (1,744)
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>  <Name> (1,744)
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>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
NLRP3 

>  <Form> (1,744)
free base

>  <CAS> (1,744)
866028-26-4

>  <URL> (1,744)
http://www.selleckchem.com/products/inf39.html

$$$$
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csChFnd80/09292410502D

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>  <Formula> (1,745)
C33H29F2N5O4S

>  <MolWeight> (1,745)
629.6762664

>  <Cat> (1,745)
S8573

>  <Name> (1,745)
Sitravatinib (MGCD516)

>  <Synonyms> (1,745)
MG-516

>  <Target> (1,745)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (1,745)
free base

>  <CAS> (1,745)
1123837-84-2

>  <URL> (1,745)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,746)
1750

>  <Formula> (1,746)
C22H39ClN2O6S

>  <MolWeight> (1,746)
495.07286

>  <Cat> (1,746)
S8594

>  <Name> (1,746)
Tirofiban Hydrochloride

>  <Synonyms> (1,746)
MK-383 Hydrochloride

>  <Target> (1,746)
GPIIb/IIIa

>  <Form> (1,746)
hydrochloride hydrate

>  <CAS> (1,746)
150915-40-5

>  <URL> (1,746)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,747)
1751

>  <Formula> (1,747)
C18H17NO5

>  <MolWeight> (1,747)
327.33128

>  <Cat> (1,747)
S8317

>  <Name> (1,747)
3BDO

>  <Synonyms> (1,747)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,747)
FKBP1A

>  <Form> (1,747)
free base

>  <CAS> (1,747)
890405-51-3

>  <URL> (1,747)
http://www.selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,748)
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>  <Formula> (1,748)
C33H27NO8

>  <MolWeight> (1,748)
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>  <Cat> (1,748)
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>  <Name> (1,748)
A-317491

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
 P2X2/3,P2X3

>  <Form> (1,748)
free base

>  <CAS> (1,748)
475205-49-3 

>  <URL> (1,748)
http://www.selleckchem.com/products/a-317491.html

$$$$
GSK2982772.cdx
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Tofogliflozin(CSG 452)

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hSGLT2

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hydrate 

>  <CAS> (1,753)
1201913-82-7

>  <URL> (1,753)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/09292410502D

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GSK'872 (GSK2399872A)

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
RIP3K

>  <Form> (1,754)
Free base

>  <CAS> (1,754)
1346546-69-7

>  <URL> (1,754)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/09292410502D

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bichloroacetic acid, BCA

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PDK

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sodium salt

>  <CAS> (1,755)
2156-56-1

>  <URL> (1,755)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/09292410502D

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>  <Formula> (1,756)
C33H44FN5O3

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>  <Cat> (1,756)
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>  <Name> (1,756)
Belizatinib (TSR-011)

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
ALK,TRK

>  <Form> (1,756)
free base

>  <CAS> (1,756)
1357920-84-3

>  <URL> (1,756)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/09292410502D

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HJC0152

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STAT3

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hydrochloride

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1420290-99-8

>  <URL> (1,757)
http://www.selleckchem.com/products/hjc0152.html

$$$$
LW 6.cdx
csChFnd80/09292410502D

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free base

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1802929-43-6

>  <URL> (1,759)
http://www.selleckchem.com/products/prn1371.html

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human H3 receptor,mouse H3 receptor,rat H3 r

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free base

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862896-30-8

>  <URL> (1,760)
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1254053-43-4

>  <URL> (1,761)
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ERK1,ERK2

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free base

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1951483-29-6

>  <URL> (1,762)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/09292410502D

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>  <Synonyms> (1,763)
N/A

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iNOS

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sulfate

>  <CAS> (1,763)
867-44-7

>  <URL> (1,763)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/09292410502D

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>  <Name> (1,764)
ACSS2 inhibitor

>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
ACSS2

>  <Form> (1,764)
free base

>  <CAS> (1,764)
508186-14-9

>  <URL> (1,764)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
CCG-203971.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,765)
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>  <MolWeight> (1,765)
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>  <Cat> (1,765)
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>  <Name> (1,765)
CCG-203971

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
SRE.L

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free base

>  <CAS> (1,765)
1443437-74-8

>  <URL> (1,765)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/09292410502D

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>  <Formula> (1,766)
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>  <MolWeight> (1,766)
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>  <Name> (1,766)
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N/A

>  <Target> (1,766)
CXCR1,CXCR2,CXCL8

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free base

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266359-83-5

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$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,767)
1771

>  <Formula> (1,767)
C16H17KN2O5S

>  <MolWeight> (1,767)
388.47988

>  <Cat> (1,767)
S3650

>  <Name> (1,767)
Penicillin V potassium salt

>  <Synonyms> (1,767)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,767)
Antifection

>  <Form> (1,767)
potassium salt

>  <CAS> (1,767)
132-98-9

>  <URL> (1,767)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/09292410502D

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A   33
n
M  END
>  <Mol_ID> (1,768)
1772

>  <Formula> (1,768)
C16H27NO14RS

>  <MolWeight> (1,768)
489.44888

>  <Cat> (1,768)
S2416

>  <Name> (1,768)
Chondroitin sulfate

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
Others

>  <Form> (1,768)
sulfate

>  <CAS> (1,768)
9007-28-7

>  <URL> (1,768)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3667 Imipenem.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,769)
1773

>  <Formula> (1,769)
C12H19N3O5S

>  <MolWeight> (1,769)
317.36136

>  <Cat> (1,769)
S3667

>  <Name> (1,769)
Imipenem

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
AmpC ¦Â-lactamase

>  <Form> (1,769)
hydrate

>  <CAS> (1,769)
74431-23-5

>  <URL> (1,769)
http://www.selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,770)
1774

>  <Formula> (1,770)
C22H22N6O7S2

>  <MolWeight> (1,770)
546.57608

>  <Cat> (1,770)
S3649

>  <Name> (1,770)
Ceftazidime

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Antifection

>  <Form> (1,770)
inner salt

>  <CAS> (1,770)
72558-82-8

>  <URL> (1,770)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,771)
1775

>  <Formula> (1,771)
C19H23Cl2N5O2

>  <MolWeight> (1,771)
424.32422

>  <Cat> (1,771)
S3662

>  <Name> (1,771)
Pirenzepine dihydrochloride

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
AChR

>  <Form> (1,771)
dihydrochloride

>  <CAS> (1,771)
29868-97-1

>  <URL> (1,771)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/09292410502D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,772)
1776

>  <Formula> (1,772)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,772)
864.2865126

>  <Cat> (1,772)
S3737

>  <Name> (1,772)
Cangrelor Tetrasodium

>  <Synonyms> (1,772)
AR-C69931MX

>  <Target> (1,772)
P2Y12 receptor

>  <Form> (1,772)
tetrasodium salt

>  <CAS> (1,772)
163706-36-3

>  <URL> (1,772)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,773)
1777

>  <Formula> (1,773)
C28H37N3O3

>  <MolWeight> (1,773)
463.61168

>  <Cat> (1,773)
S3721

>  <Name> (1,773)
Bilastine

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
H1 receptor

>  <Form> (1,773)
free base

>  <CAS> (1,773)
202189-78-4

>  <URL> (1,773)
http://www.selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/09292410502D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,774)
1778

>  <Formula> (1,774)
C12H8ClI

>  <MolWeight> (1,774)
314.54939

>  <Cat> (1,774)
S8639

>  <Name> (1,774)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
NADPH oxidase

>  <Form> (1,774)
chloride

>  <CAS> (1,774)
4673-26-1

>  <URL> (1,774)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
ACY-738.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,775)
1779

>  <Formula> (1,775)
C14H14N4O2

>  <MolWeight> (1,775)
270.28656

>  <Cat> (1,775)
S8648

>  <Name> (1,775)
ACY-738

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
HDAC6

>  <Form> (1,775)
free base

>  <CAS> (1,775)
1375465-91-0

>  <URL> (1,775)
http://www.selleckchem.com/products/acy-738.html

$$$$
S3738 Travoprost.cdx
csChFnd80/09292410502D

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>  <Formula> (1,780)
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>  <MolWeight> (1,780)
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>  <Cat> (1,780)
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>  <Name> (1,780)
Lupeol

>  <Synonyms> (1,780)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (1,780)
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>  <Form> (1,780)
free base

>  <CAS> (1,780)
545-47-1

>  <URL> (1,780)
http://www.selleckchem.com/products/lupeol.html

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>  <Formula> (1,781)
C27H21NO5S

>  <MolWeight> (1,781)
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>  <Cat> (1,781)
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>  <Name> (1,781)
C188-9

>  <Synonyms> (1,781)
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>  <Target> (1,781)
STAT3

>  <Form> (1,781)
free base

>  <CAS> (1,781)
432001-19-9

>  <URL> (1,781)
http://www.selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/09292410502D

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>  <Formula> (1,782)
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>  <MolWeight> (1,782)
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>  <Cat> (1,782)
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>  <Name> (1,782)
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SIRT6-IN-1

>  <Target> (1,782)
SIRT6,SIRT1,SIRT2

>  <Form> (1,782)
free base

>  <CAS> (1,782)
887686-02-4

>  <URL> (1,782)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/09292410502D

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>  <Formula> (1,783)
C6H18O24P6

>  <MolWeight> (1,783)
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>  <Cat> (1,783)
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>  <Name> (1,783)
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>  <Synonyms> (1,783)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (1,783)
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>  <Form> (1,783)
free base

>  <CAS> (1,783)
83-86-3

>  <URL> (1,783)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
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M  END
>  <Mol_ID> (1,784)
1788

>  <Formula> (1,784)
C29H34Cl2N8O4

>  <MolWeight> (1,784)
629.53746

>  <Cat> (1,784)
S8675

>  <Name> (1,784)
H3B-6527

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
FGFR4

>  <Form> (1,784)
free base

>  <CAS> (1,784)
1702259-66-2

>  <URL> (1,784)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3681.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,785)
1789

>  <Formula> (1,785)
C31H52O3

>  <MolWeight> (1,785)
472.74278

>  <Cat> (1,785)
S3681

>  <Name> (1,785)
Vitamin E Acetate

>  <Synonyms> (1,785)
Tocopherol acetate

>  <Target> (1,785)
Others

>  <Form> (1,785)
free base

>  <CAS> (1,785)
58-95-7

>  <URL> (1,785)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,786)
1790

>  <Formula> (1,786)
C6H14ClNO2S

>  <MolWeight> (1,786)
199.69886

>  <Cat> (1,786)
S4811

>  <Name> (1,786)
VitaMin U

>  <Synonyms> (1,786)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (1,786)
Others

>  <Form> (1,786)
chloride

>  <CAS> (1,786)
582174

>  <URL> (1,786)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S5108 Tylosin.cdx
csChFnd80/09292410502D

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C46H77NO17

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>  <Name> (1,787)
Tylosin

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Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (1,787)
Antifection

>  <Form> (1,787)
free base

>  <CAS> (1,787)
1401-69-0

>  <URL> (1,787)
http://www.selleckchem.com/products/tylosin.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,788)
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S3852

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L-Theanine

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N/A

>  <Target> (1,788)
Others

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free base

>  <CAS> (1,788)
3081-61-6

>  <URL> (1,788)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/09292410502D

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1793

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C38H44N2O6

>  <MolWeight> (1,789)
624.76576

>  <Cat> (1,789)
S5144

>  <Name> (1,789)
Neferine

>  <Synonyms> (1,789)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,789)
Others

>  <Form> (1,789)
free base

>  <CAS> (1,789)
2292-16-2

>  <URL> (1,789)
http://www.selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/09292410502D

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>  <Formula> (1,790)
C34H34N4O4

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>  <Cat> (1,790)
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>  <Name> (1,790)
Protoporphyrin IX

>  <Synonyms> (1,790)
PPIX

>  <Target> (1,790)
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>  <Form> (1,790)
free base

>  <CAS> (1,790)
553-12-8

>  <URL> (1,790)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,791)
1795

>  <Formula> (1,791)
C16H20N2O4S2

>  <MolWeight> (1,791)
368.471

>  <Cat> (1,791)
S5141

>  <Name> (1,791)
Pyrithioxin

>  <Synonyms> (1,791)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,791)
Others

>  <Form> (1,791)
free base

>  <CAS> (1,791)
1098-97-1

>  <URL> (1,791)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
S5157 Thymol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,792)
1796

>  <Formula> (1,792)
C10H14O

>  <MolWeight> (1,792)
150.21756

>  <Cat> (1,792)
S5157

>  <Name> (1,792)
Thymol

>  <Synonyms> (1,792)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,792)
Others

>  <Form> (1,792)
free base

>  <CAS> (1,792)
89-83-8

>  <URL> (1,792)
http://www.selleckchem.com/products/thymol.html

$$$$
Takinib.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,793)
1797

>  <Formula> (1,793)
C18H18N4O2

>  <MolWeight> (1,793)
322.36112

>  <Cat> (1,793)
S8663

>  <Name> (1,793)
Takinib

>  <Synonyms> (1,793)
EDHS-206

>  <Target> (1,793)
TAK1,IRAK4,IRAK1

>  <Form> (1,793)
free base

>  <CAS> (1,793)
1111556-37-6

>  <URL> (1,793)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,794)
1798

>  <Formula> (1,794)
C23H27N3O5S2

>  <MolWeight> (1,794)
489.60758

>  <Cat> (1,794)
S8661

>  <Name> (1,794)
CA3

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
YAP/TEAD interaction

>  <Form> (1,794)
free base

>  <CAS> (1,794)
300802-28-2

>  <URL> (1,794)
http://www.selleckchem.com/products/ca3.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/09292410502D

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?xH2O?
M  END
>  <Mol_ID> (1,795)
1799

>  <Formula> (1,795)
C26H44NNaO7RS

>  <MolWeight> (1,795)
537.68483

>  <Cat> (1,795)
S5130

>  <Name> (1,795)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (1,795)
Sodium taurocholate hydrate

>  <Target> (1,795)
Others

>  <Form> (1,795)
sodium salt, hydrate

>  <CAS> (1,795)
345909-26-4

>  <URL> (1,795)
http://www.selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    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
    1.2124    5.6000    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    7.7000    0.0000 C   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
    1.2124    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
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    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
    4.8497    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
    6.0622    5.6000    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
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   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    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
    4.8497    2.1000    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    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    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    5.6000    0.0000 C   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
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
    9.6995    3.5000    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
  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
  7  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  7  2  0  0  0  0
  8 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  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  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
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 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
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,796)
1800

>  <Formula> (1,796)
C29H35N7O

>  <MolWeight> (1,796)
497.6345

>  <Cat> (1,796)
S8557

>  <Name> (1,796)
IDO inhibitor 1

>  <Synonyms> (1,796)
N/A

>  <Target> (1,796)
IDO

>  <Form> (1,796)
free base

>  <CAS> (1,796)
1668565-74-9

>  <URL> (1,796)
http://www.selleckchem.com/products/mucic-acid.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/09292410502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  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
    7.2746    2.1000    0.0000 C   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
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   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    1.4000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,797)
1801

>  <Formula> (1,797)
C6H11NO2S

>  <MolWeight> (1,797)
161.22204

>  <Cat> (1,797)
S4791

>  <Name> (1,797)
S-allyl-L-cysteine

>  <Synonyms> (1,797)
S-Allylcysteine

>  <Target> (1,797)
Others

>  <Form> (1,797)
free base

>  <CAS> (1,797)
21593-77-1

>  <URL> (1,797)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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    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
  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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
1802

>  <Formula> (1,798)
C4H9NO2S

>  <MolWeight> (1,798)
135.18476

>  <Cat> (1,798)
S4786

>  <Name> (1,798)
S-Methyl-L-cysteine

>  <Synonyms> (1,798)
 S-Methylcysteine

>  <Target> (1,798)
Others

>  <Form> (1,798)
free base

>  <CAS> (1,798)
1187-84-4

>  <URL> (1,798)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
IPI-3063.cdx
csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    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
    1.2124    5.6000    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    7.7000    0.0000 C   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
    1.2124    9.8000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   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   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    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
    6.0622    4.2000    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
    7.2746    2.1000    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 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    4.2000    0.0000 N   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
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  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
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
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 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 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 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,799)
1803

>  <Formula> (1,799)
C25H25N7O2

>  <MolWeight> (1,799)
455.5117

>  <Cat> (1,799)
S7335

>  <Name> (1,799)
IPI-3063

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
p110¦Ä

>  <Form> (1,799)
free base

>  <CAS> (1,799)
1425043-73-7

>  <URL> (1,799)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  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> (1,800)
1804

>  <Formula> (1,800)
C14H8O2

>  <MolWeight> (1,800)
208.21212

>  <Cat> (1,800)
S5168

>  <Name> (1,800)
Anthraquinone

>  <Synonyms> (1,800)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,800)
Others

>  <Form> (1,800)
free base

>  <CAS> (1,800)
84-65-1

>  <URL> (1,800)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5109 Ademetionine.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.7901    1.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900    1.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6320    3.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5008    3.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9661    3.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0937    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    3.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    6.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4214    7.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129    6.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    6.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    0.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    2.5809    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    4.6921    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.3384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3500    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7251    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  6  0  0  0
  2 18  1  6  0  0  0
  2  3  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  9  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  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
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,801)
1805

>  <Formula> (1,801)
C15H22N6O5S

>  <MolWeight> (1,801)
398.43738

>  <Cat> (1,801)
S5109

>  <Name> (1,801)
Ademetionine

>  <Synonyms> (1,801)
AdoMet, S-Adenosylmethionine, SAMe

>  <Target> (1,801)
Others

>  <Form> (1,801)
inner salt

>  <CAS> (1,801)
29908-03-0

>  <URL> (1,801)
http://www.selleckchem.com/products/ademetionine.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/09292410502D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9355    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3909    5.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    6.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4983    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1609    4.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7365    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5255   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4113    5.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4594    3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5612    4.8525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9477    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2871   10.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1635    2.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2653    3.6400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2657    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8547    9.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692    2.4274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4672    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6653    3.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4815    3.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4491    5.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3801    6.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5911    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0448    3.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5911    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726    1.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8023    6.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    7.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7042    7.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9207    6.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974    4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8609    6.0646    0.0000 H   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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 23 29  1  0  0  0  0
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 25 32  1  0  0  0  0
 25 33  1  6  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
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 32 40  1  1  0  0  0
 32 38  1  0  0  0  0
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 36 44  1  0  0  0  0
 36 45  1  1  0  0  0
 37 46  1  0  0  0  0
 38 47  1  6  0  0  0
 41 48  1  0  0  0  0
 42 49  2  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  6  0  0  0
 44 52  1  6  0  0  0
 44 50  1  0  0  0  0
 46 53  2  0  0  0  0
 46 54  1  0  0  0  0
 48 55  2  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  1  0  0  0
 51 57  1  0  0  0  0
 53 58  1  0  0  0  0
 54 59  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 21 16  2  0  0  0  0
 10  5  2  0  0  0  0
 11 17  2  0  0  0  0
 11  5  1  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  0  0  0  0
  6 18  1  0  0  0  0
 12 63  1  0  0  0  0
 10 64  1  0  0  0  0
 39 65  1  0  0  0  0
 28 66  1  1  0  0  0
 18 67  1  6  0  0  0
M  END
>  <Mol_ID> (1,802)
1806

>  <Formula> (1,802)
C43H42O22

>  <MolWeight> (1,802)
910.78038

>  <Cat> (1,802)
S5110

>  <Name> (1,802)
Safflower Yellow

>  <Synonyms> (1,802)
Safflor Yellow

>  <Target> (1,802)
Others

>  <Form> (1,802)
free base

>  <CAS> (1,802)
36338-96-2

>  <URL> (1,802)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/09292410502D

 25 28  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
    6.0622    2.8000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  2  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
    3.6373    0.0000    0.0000 C   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088    4.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9346    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    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
    8.1987    3.9982    0.0000 H   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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  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
 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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,803)
1807

>  <Formula> (1,803)
C20H26N2O2

>  <MolWeight> (1,803)
326.43264

>  <Cat> (1,803)
S5114

>  <Name> (1,803)
Hydroquinine

>  <Synonyms> (1,803)
Dihydroquinine

>  <Target> (1,803)
Others

>  <Form> (1,803)
free base

>  <CAS> (1,803)
522-66-7

>  <URL> (1,803)
http://www.selleckchem.com/products/hydroquinine.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/09292410502D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,804)
1808

>  <Formula> (1,804)
C6H6Na3O9P

>  <MolWeight> (1,804)
322.049511

>  <Cat> (1,804)
S5115

>  <Name> (1,804)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,804)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,804)
Others

>  <Form> (1,804)
sodium salt

>  <CAS> (1,804)
66170-10-3

>  <URL> (1,804)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5117 Doramectin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,805)
1809

>  <Formula> (1,805)
C50H74O14

>  <MolWeight> (1,805)
899.11416

>  <Cat> (1,805)
S5117

>  <Name> (1,805)
Doramectin

>  <Synonyms> (1,805)
Cyclohexylavermectin B1, Dectomax

>  <Target> (1,805)
Others

>  <Form> (1,805)
free base

>  <CAS> (1,805)
117704-25-3

>  <URL> (1,805)
http://www.selleckchem.com/products/doramectin.html

$$$$
PF-06651600.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,806)
1810

>  <Formula> (1,806)
C15H19N5O

>  <MolWeight> (1,806)
285.34426

>  <Cat> (1,806)
S8538

>  <Name> (1,806)
PF-06651600

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
JAK3 

>  <Form> (1,806)
free base

>  <CAS> (1,806)
1792180-81-4

>  <URL> (1,806)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,807)
1811

>  <Formula> (1,807)
C10H12O5

>  <MolWeight> (1,807)
212.19928

>  <Cat> (1,807)
S5113

>  <Name> (1,807)
Propyl gallate

>  <Synonyms> (1,807)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,807)
Others

>  <Form> (1,807)
free base

>  <CAS> (1,807)
121-79-9

>  <URL> (1,807)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/09292410502D

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    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> (1,808)
1812

>  <Formula> (1,808)
C8H6N2O2

>  <MolWeight> (1,808)
162.14544

>  <Cat> (1,808)
S5166

>  <Name> (1,808)
Benzoyleneurea

>  <Synonyms> (1,808)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,808)
Others

>  <Form> (1,808)
free base

>  <CAS> (1,808)
86-96-4

>  <URL> (1,808)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/09292410502D

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    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    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  1  6  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
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  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
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,809)
1813

>  <Formula> (1,809)
C20H30O2

>  <MolWeight> (1,809)
302.451

>  <Cat> (1,809)
S5122

>  <Name> (1,809)
Abietic Acid

>  <Synonyms> (1,809)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (1,809)
PPAR¦Ã,5-lipoxygenase

>  <Form> (1,809)
free base

>  <CAS> (1,809)
514-10-3

>  <URL> (1,809)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    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  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  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
1814

>  <Formula> (1,810)
C17H28O6

>  <MolWeight> (1,810)
328.40062

>  <Cat> (1,810)
S5127

>  <Name> (1,810)
Spiculisporic Acid

>  <Synonyms> (1,810)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,810)
Others

>  <Form> (1,810)
free base

>  <CAS> (1,810)
469-77-2

>  <URL> (1,810)
http://www.selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  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
M  END
>  <Mol_ID> (1,811)
1815

>  <Formula> (1,811)
C10H12O4

>  <MolWeight> (1,811)
196.19988

>  <Cat> (1,811)
S5135

>  <Name> (1,811)
Hydroferulic acid

>  <Synonyms> (1,811)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,811)
Others

>  <Form> (1,811)
free base

>  <CAS> (1,811)
1135-23-5

>  <URL> (1,811)
http://www.selleckchem.com/products/hydroferulic-acid.html

$$$$

csChFnd80/09292410502D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,812)
1816

>  <Formula> (1,812)
R

>  <Cat> (1,812)
S5106

>  <Name> (1,812)
Lanolin

>  <Synonyms> (1,812)
wool wax, wool grease

>  <Target> (1,812)
Others

>  <CAS> (1,812)
8006-54-0

>  <URL> (1,812)
http://www.selleckchem.com/products/lanolin.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    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  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  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
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
1817

>  <Formula> (1,813)
C22H24N2O8

>  <MolWeight> (1,813)
444.43456

>  <Cat> (1,813)
S5159

>  <Name> (1,813)
Doxycycline

>  <Synonyms> (1,813)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,813)
Antifection

>  <Form> (1,813)
free base

>  <CAS> (1,813)
564-25-0

>  <URL> (1,813)
http://www.selleckchem.com/products/doxycycline.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8463    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    6.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6925    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6359    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1556    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    1.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    4.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1173    4.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9196    6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  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 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  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
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  1  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 15 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,814)
1818

>  <Formula> (1,814)
C22H23ClN2O8

>  <MolWeight> (1,814)
478.87962

>  <Cat> (1,814)
S5164

>  <Name> (1,814)
Chlorotetracycline

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
Others

>  <Form> (1,814)
free base

>  <CAS> (1,814)
57-62-5

>  <URL> (1,814)
http://www.selleckchem.com/products/chlorotetracycline.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,815)
1819

>  <Formula> (1,815)
C6H9N3O2

>  <MolWeight> (1,815)
155.15456

>  <Cat> (1,815)
S3989

>  <Name> (1,815)
L-Hisidine

>  <Synonyms> (1,815)
Glyoxaline-5-alanine

>  <Target> (1,815)
Others

>  <Form> (1,815)
free base

>  <CAS> (1,815)
71-00-1

>  <URL> (1,815)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
S5033 Terconazole.cdx
csChFnd80/09292410502D

 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
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6 13  2  0  0  0  0
  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
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 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> (1,816)
1820

>  <Formula> (1,816)
C26H31Cl2N5O3

>  <MolWeight> (1,816)
532.46204

>  <Cat> (1,816)
S5033

>  <Name> (1,816)
Terconazole

>  <Synonyms> (1,816)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (1,816)
Anti-infection

>  <Form> (1,816)
free base

>  <CAS> (1,816)
67915-31-5

>  <URL> (1,816)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/09292410502D

 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
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  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  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 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
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 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> (1,817)
1821

>  <Formula> (1,817)
C27H33NO10S

>  <MolWeight> (1,817)
563.61662

>  <Cat> (1,817)
S5049

>  <Name> (1,817)
Thiocolchicoside

>  <Synonyms> (1,817)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,817)
GABA Receptor

>  <CAS> (1,817)
602-41-5

>  <URL> (1,817)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    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
    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  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
    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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    7.2746    3.5000    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
    8.4870    5.6000    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
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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
  7 11  2  0  0  0  0
  9 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
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
1822

>  <Formula> (1,818)
C15H10O5

>  <MolWeight> (1,818)
270.2369

>  <Cat> (1,818)
S8696

>  <Name> (1,818)
2-D08
2-D08

>  <Synonyms> (1,818)
2',3',4'-trihydroxy flavone

>  <Target> (1,818)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,818)
free base

>  <CAS> (1,818)
144707-18-6

>  <URL> (1,818)
http://selleckchem.com/products/2-d08.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    4.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.9508    0.0000 O   0  0  0  0  0  0  0  0  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
  2  6  1  0  0  0  0
  1  2  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
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  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
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,819)
1823

>  <Formula> (1,819)
C18H22F2N4O

>  <MolWeight> (1,819)
348.3902864

>  <Cat> (1,819)
S5025

>  <Name> (1,819)
Efinaconazole

>  <Synonyms> (1,819)
KP-103

>  <Target> (1,819)
Anti-infection

>  <Form> (1,819)
free base

>  <CAS> (1,819)
164650-44-6

>  <URL> (1,819)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    0.0000    0.0000 N   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   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
   12.1244    2.1000    0.0000 C   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
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  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
    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
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.1101    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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 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
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,820)
1824

>  <Formula> (1,820)
C14H11N4NaO2S

>  <MolWeight> (1,820)
322.31751

>  <Cat> (1,820)
S5031

>  <Name> (1,820)
Sulfaquinoxaline sodium

>  <Synonyms> (1,820)
SQ-Na

>  <Target> (1,820)
Anti-infection

>  <Form> (1,820)
sodium salt

>  <CAS> (1,820)
967-80-6

>  <URL> (1,820)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  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
    6.0622    2.1000    0.0000 O   0  0  0  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
    2.4249    5.6000    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
    0.0000    4.2000    0.0000 O   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
  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
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
1825

>  <Formula> (1,821)
C7H14O6

>  <MolWeight> (1,821)
194.18246

>  <Cat> (1,821)
S5047

>  <Name> (1,821)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
Others

>  <Form> (1,821)
free base

>  <CAS> (1,821)
617-04-9

>  <URL> (1,821)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/09292410502D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.0419    4.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8015    4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    2.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0419    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2024    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0419    0.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   10.5236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6412    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   10.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   10.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8015    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   11.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   11.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4407    8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   12.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   10.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   11.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    9.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4029    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    9.7634    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   12.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    1.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    5.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620   11.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    7.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    4.2922    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  1  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  1  0  0  0  0
  9  3  1  0  0  0  0
  3 40  1  6  0  0  0
  4  8  1  0  0  0  0
 16  4  2  0  0  0  0
 11  5  1  0  0  0  0
 20  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  6  0  0  0
  7 27  1  1  0  0  0
 35  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 19 10  2  0  0  0  0
 15 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 43  1  6  0  0  0
 24 15  1  0  0  0  0
 33 16  1  0  0  0  0
 18 28  1  0  0  0  0
 18 36  1  1  0  0  0
 21 19  1  0  0  0  0
 29 21  2  0  0  0  0
 31 22  1  0  0  0  0
 22 23  2  0  0  0  0
 37 22  1  0  0  0  0
 23 32  1  0  0  0  0
 25 24  1  0  0  0  0
 25 42  1  6  0  0  0
 32 25  1  0  0  0  0
 30 27  1  0  0  0  0
 28 30  1  0  0  0  0
 28 38  1  6  0  0  0
 34 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 39  1  6  0  0  0
A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (1,822)
1826

>  <Formula> (1,822)
C30H40NO7R2

>  <MolWeight> (1,822)
526.6411

>  <Cat> (1,822)
S5055

>  <Name> (1,822)
Milbemycin Oxime

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
Anti-infection

>  <CAS> (1,822)
129496-10-2

>  <URL> (1,822)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/09292410502D

 77 78  0  0  0  0  0  0  0  0999 V2000
   10.6352   18.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2313   19.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1219   20.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352   17.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   17.7738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8567   16.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4030   17.5093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6942   16.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957   17.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8598   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   16.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   18.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2613   16.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0957   18.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0786   14.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2549   15.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4738   17.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4674   14.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6876   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8961   14.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6876   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105   15.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3219   14.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1105   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5348   15.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   14.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5347   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1098   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8974   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6849   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8974   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4725    9.1000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   16.6849    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,823)
1827

>  <Formula> (1,823)
C52H90CaO20

>  <MolWeight> (1,823)
1075.337

>  <Cat> (1,823)
S5070

>  <Name> (1,823)
Mupirocin calcium

>  <Synonyms> (1,823)
pseudomonic acid A

>  <Target> (1,823)
Anti-infection

>  <Form> (1,823)
calcium salt dihydrate

>  <CAS> (1,823)
115074-43-6

>  <URL> (1,823)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/09292410502D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (1,824)
1828

>  <Formula> (1,824)
C42H70O35R2

>  <MolWeight> (1,824)
1134.9842

>  <Cat> (1,824)
S5083

>  <Name> (1,824)
Lentinan

>  <Synonyms> (1,824)
A823605, Bromoduline

>  <Target> (1,824)
Immunology & Inflammation related

>  <CAS> (1,824)
37339-90-5

>  <URL> (1,824)
http://selleckchem.com/products/lentinan.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/09292410502D

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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   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
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
1829

>  <Formula> (1,825)
C8H8O2

>  <MolWeight> (1,825)
136.14792

>  <Cat> (1,825)
S5086

>  <Name> (1,825)
p-Anisaldehyde

>  <Synonyms> (1,825)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (1,825)
Anti-infection

>  <Form> (1,825)
free base

>  <CAS> (1,825)
123-11-5

>  <URL> (1,825)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/09292410502D

 72 77  0  0  0  0  0  0  0  0999 V2000
    9.7501    7.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9835    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809    7.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6062    6.2604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6575    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    8.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6365    7.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    5.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9180    7.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    9.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8267    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    5.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1689    3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4866    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3828    9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2399    8.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0286    6.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8097   10.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5102    5.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   11.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8609    6.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0283    1.5496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8701    0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   12.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4485   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609    4.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4485   13.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6674   11.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.6674   12.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4126   14.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8791   10.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3059    4.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0837    3.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0473    3.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   13.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7633   15.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5249    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   15.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    5.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    6.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    3.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1715    6.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3016    7.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9102   12.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283    5.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 10 15  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 20 24  1  0  0  0  0
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 23 28  1  0  0  0  0
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 43 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  1  0  0  0
 50 55  1  0  0  0  0
 50 56  1  6  0  0  0
 51 57  1  6  0  0  0
 52 58  1  0  0  0  0
 52 59  1  6  0  0  0
 52 60  1  1  0  0  0
 55 61  1  1  0  0  0
 56 62  1  0  0  0  0
 58 63  1  1  0  0  0
 61 64  1  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 20 21  1  0  0  0  0
 28 31  1  0  0  0  0
 36 38  1  0  0  0  0
 51 55  1  0  0  0  0
 53 58  1  0  0  0  0
  7 65  1  1  0  0  0
 10 66  1  6  0  0  0
 17 67  1  1  0  0  0
 24 68  1  6  0  0  0
 38 69  1  1  0  0  0
 42 70  1  1  0  0  0
 43 71  1  1  0  0  0
M  END
>  <Mol_ID> (1,826)
1830

>  <Formula> (1,826)
C47H83NO17

>  <MolWeight> (1,826)
934.15842

>  <Cat> (1,826)
S5094

>  <Name> (1,826)
Maduramycin Ammonium

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
Anti-infection

>  <CAS> (1,826)
84878-61-5

>  <URL> (1,826)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5220    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    3.7009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    4.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    4.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    1.2761    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.9469    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0175    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  1  0  0  0  0
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  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,827)
1831

>  <Formula> (1,827)
C12H13N4NaO4S

>  <MolWeight> (1,827)
332.31079

>  <Cat> (1,827)
S5096

>  <Name> (1,827)
SulfadiMethoxine sodium

>  <Synonyms> (1,827)
Sulfadimethoxydiazine sodium

>  <Target> (1,827)
Anti-infection

>  <Form> (1,827)
sodium salt

>  <CAS> (1,827)
1037-50-9

>  <URL> (1,827)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/09292410502D

 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
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    0.0048    2.0975    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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  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
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  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> (1,828)
1832

>  <Formula> (1,828)
C13H16N4O2

>  <MolWeight> (1,828)
260.29174

>  <Cat> (1,828)
S5200

>  <Name> (1,828)
Diaveridine

>  <Synonyms> (1,828)
AI3-23935, CCRIS-3784

>  <Target> (1,828)
DHFR

>  <Form> (1,828)
free base

>  <CAS> (1,828)
5355-16-8

>  <URL> (1,828)
http://selleckchem.com/products/diaveridine.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/09292410502D

 85 87  0  0  0  0  0  0  0  0999 V2000
   13.5799   10.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6447   11.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1852   10.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7599    9.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7411    8.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1306    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,829)
1833

>  <Formula> (1,829)
C57H93NO25

>  <MolWeight> (1,829)
1192.34002

>  <Cat> (1,829)
S5201

>  <Name> (1,829)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (1,829)
AK105039

>  <Target> (1,829)
Anti-infection

>  <Form> (1,829)
tartrate

>  <CAS> (1,829)
63428-13-7

>  <URL> (1,829)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,830)
1834

>  <Formula> (1,830)
C18H14N2O3

>  <MolWeight> (1,830)
306.31536

>  <Cat> (1,830)
S5202

>  <Name> (1,830)
Quinocetone

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
Anti-infection

>  <Form> (1,830)
free base

>  <CAS> (1,830)
81810-66-4

>  <URL> (1,830)
http://selleckchem.com/products/quinocetone.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,831)
1835

>  <Formula> (1,831)
C16H17KN2O4S

>  <MolWeight> (1,831)
372.48048

>  <Cat> (1,831)
S5206

>  <Name> (1,831)
Benzylpenicillin potassium

>  <Synonyms> (1,831)
Penicillin G potassium

>  <Target> (1,831)
Anti-infection

>  <Form> (1,831)
potassium salt

>  <CAS> (1,831)
113-98-4

>  <URL> (1,831)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    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  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  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
1836

>  <Formula> (1,832)
C17H21ClFN3O4

>  <MolWeight> (1,832)
385.8177432

>  <Cat> (1,832)
S5208

>  <Name> (1,832)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (1,832)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (1,832)
Anti-infection

>  <Form> (1,832)
hydrochloride hydrate

>  <CAS> (1,832)
86393-32-0

>  <URL> (1,832)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    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  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,833)
1837

>  <Formula> (1,833)
C15H17FN4O3R

>  <MolWeight> (1,833)
320.3188832

>  <Cat> (1,833)
S5209

>  <Name> (1,833)
Enoxacin Sesquihydrate

>  <Synonyms> (1,833)
Enoxacin hydrate

>  <Target> (1,833)
Anti-infection

>  <Form> (1,833)
sesquihydrate

>  <CAS> (1,833)
84294-96-2

>  <URL> (1,833)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/09292410502D

 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
  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
  5 11  1  0  0  0  0
  8 12  2  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
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
1838

>  <Formula> (1,834)
C12H13N4NaO2S

>  <MolWeight> (1,834)
300.31199

>  <Cat> (1,834)
S5210

>  <Name> (1,834)
Sulfamethazine Sodium Salt

>  <Synonyms> (1,834)
Sulfadimethyldiazine Sodium Salt

>  <Target> (1,834)
Anti-infection

>  <Form> (1,834)
sodium salt 

>  <CAS> (1,834)
1981-58-4

>  <URL> (1,834)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
1839

>  <Formula> (1,835)
C7H7NO3

>  <MolWeight> (1,835)
153.13538

>  <Cat> (1,835)
S5211

>  <Name> (1,835)
4-Aminosalicylic acid

>  <Synonyms> (1,835)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,835)
Anti-infection

>  <Form> (1,835)
free base

>  <CAS> (1,835)
65-49-6

>  <URL> (1,835)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    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  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  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,836)
1840

>  <Formula> (1,836)
C11H16N8O8

>  <MolWeight> (1,836)
388.29354

>  <Cat> (1,836)
S5212

>  <Name> (1,836)
Imidazolidinyl Urea

>  <Synonyms> (1,836)
Imidurea

>  <Target> (1,836)
Anti-infection

>  <Form> (1,836)
free base

>  <CAS> (1,836)
39236-46-9

>  <URL> (1,836)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/09292410502D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    7.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0  0  0  0
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 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (1,837)
1841

>  <Formula> (1,837)
C26H23F4N9O

>  <MolWeight> (1,837)
553.5141328

>  <Cat> (1,837)
S7812

>  <Name> (1,837)
Itacitinib (INCB39110)

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
JAK

>  <Form> (1,837)
free base

>  <CAS> (1,837)
1334298-90-6

>  <URL> (1,837)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
S5043 Benorylate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,838)
1842

>  <Formula> (1,838)
C17H15NO5

>  <MolWeight> (1,838)
313.3047

>  <Cat> (1,838)
S5043

>  <Name> (1,838)
Benorylate
Benorylate

>  <Synonyms> (1,838)
Benorilate, Benoral, Benortan

>  <Target> (1,838)
Immunology & Inflammation related

>  <Form> (1,838)
free base

>  <CAS> (1,838)
5003-48-5

>  <URL> (1,838)
http://selleckchem.com/products/benorylate.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
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 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
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 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
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 13 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,839)
1843

>  <Formula> (1,839)
C22H24ClFN4

>  <MolWeight> (1,839)
398.9041632

>  <Cat> (1,839)
S5058

>  <Name> (1,839)
Revaprazan Hydrochloride

>  <Synonyms> (1,839)
YH1885

>  <Target> (1,839)
Proton Pump

>  <CAS> (1,839)
178307-42-1

>  <URL> (1,839)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/09292410502D

 56 59  0  0  0  0  0  0  0  0999 V2000
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 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
1844

>  <Formula> (1,840)
C40H52Cl2N8O6

>  <MolWeight> (1,840)
811.79688

>  <Cat> (1,840)
S5062

>  <Name> (1,840)
Daclatasvir Digydrochloride

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
HCV Protease

>  <Form> (1,840)
dihydrochloride 

>  <CAS> (1,840)
1009119-65-6

>  <URL> (1,840)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/09292410502D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,841)
1845

>  <Formula> (1,841)
C21H17ClF4N4O4

>  <MolWeight> (1,841)
500.8306928

>  <Cat> (1,841)
S5077

>  <Name> (1,841)
Regorafenib Monohydrate

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (1,841)
monohydrate

>  <CAS> (1,841)
1019206-88-2

>  <URL> (1,841)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5092 Febantel.cdx
csChFnd80/09292410502D

 31 32  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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   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 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    6.3000    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   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
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   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  9  2  0  0  0  0
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 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
1846

>  <Formula> (1,842)
C20H22N4O6S

>  <MolWeight> (1,842)
446.47688

>  <Cat> (1,842)
S5092

>  <Name> (1,842)
Febantel

>  <Synonyms> (1,842)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (1,842)
Anti-infection

>  <Form> (1,842)
free base

>  <CAS> (1,842)
58306-30-2

>  <URL> (1,842)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    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
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   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
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,843)
1847

>  <Formula> (1,843)
C19H11Cl2I2NO3

>  <MolWeight> (1,843)
626.01048

>  <Cat> (1,843)
S5093

>  <Name> (1,843)
Rafoxanide

>  <Synonyms> (1,843)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (1,843)
Anti-infection

>  <Form> (1,843)
free base

>  <CAS> (1,843)
22662-39-1

>  <URL> (1,843)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  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  2  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 26  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  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
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
1848

>  <Formula> (1,844)
C25H32N6O5

>  <MolWeight> (1,844)
496.55878

>  <Cat> (1,844)
S5214

>  <Name> (1,844)
Imidocarb dipropionate

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Anti-infection

>  <Form> (1,844)
dipropionate

>  <CAS> (1,844)
55750-06-6

>  <URL> (1,844)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/09292410502D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    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
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  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
  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  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
1849

>  <Formula> (1,845)
C19H14ClNO4

>  <MolWeight> (1,845)
355.77176

>  <Cat> (1,845)
S5249

>  <Name> (1,845)
Coptisine chloride

>  <Synonyms> (1,845)
Q-100696, NSC-119754

>  <Target> (1,845)
Others

>  <Form> (1,845)
chloride 

>  <CAS> (1,845)
6020-18-4

>  <URL> (1,845)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/09292410502D

 17 19  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    0.7000    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    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
    6.0622    0.0000    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 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
    7.2746    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
    8.4870    2.8000    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
    9.6995    2.1000    0.0000 C   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
    0.0000    0.7000    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  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  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
M  END
>  <Mol_ID> (1,846)
1850

>  <Formula> (1,846)
C14H11NOS

>  <MolWeight> (1,846)
241.30824

>  <Cat> (1,846)
S5304

>  <Name> (1,846)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,846)
2-APT

>  <Target> (1,846)
NADPH-oxidase

>  <Form> (1,846)
free base

>  <CAS> (1,846)
6631-94-3

>  <URL> (1,846)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5305 2-Bromo-N-carbamoyl-3-methylbutanamide.cdx
csChFnd80/09292410502D

 11 10  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    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  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 Br  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
    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 C   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
    1.2124    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  2  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,847)
1851

>  <Formula> (1,847)
C6H11BrN2O2

>  <MolWeight> (1,847)
223.06774

>  <Cat> (1,847)
S5305

>  <Name> (1,847)
Bromisoval

>  <Synonyms> (1,847)
bromovalerylurea, Isobromyl, Bromaral, BRN 1773255, 2-Bromo-N-carbamoyl-3-methylbutanamide

>  <Target> (1,847)
Others

>  <Form> (1,847)
free base

>  <CAS> (1,847)
496-67-3

>  <URL> (1,847)
http://selleckchem.com/products/bromisoval.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    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  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
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,848)
1852

>  <Formula> (1,848)
C14H18N2O

>  <MolWeight> (1,848)
230.30552

>  <Cat> (1,848)
S5309

>  <Name> (1,848)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,848)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,848)
Others

>  <Form> (1,848)
free base

>  <CAS> (1,848)
479-92-5

>  <URL> (1,848)
http://selleckchem.com/products/propyphenazone.html

$$$$
BGB-3111.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.7440    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    7.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1346    8.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9235    5.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1006    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3923    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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  7  2  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 17  1  1  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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,849)
1853

>  <Formula> (1,849)
C24H25N5O3

>  <MolWeight> (1,849)
431.487

>  <Cat> (1,849)
S8542

>  <Name> (1,849)
Btk inhibitor 2

>  <Synonyms> (1,849)
N/A

>  <Target> (1,849)
BTK

>  <Form> (1,849)
free base

>  <CAS> (1,849)
1558036-85-3

>  <URL> (1,849)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/09292410502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,850)
1854

>  <Formula> (1,850)
C28H25F3N6O

>  <MolWeight> (1,850)
518.5329096

>  <Cat> (1,850)
S8658

>  <Name> (1,850)
kira6

>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
Others

>  <CAS> (1,850)
1589527-65-0

>  <URL> (1,850)
http://selleckchem.com/products/kira6.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,851)
1855

>  <Formula> (1,851)
C25H34F2O5

>  <MolWeight> (1,851)
452.5312664

>  <Cat> (1,851)
S4851

>  <Name> (1,851)
Tafluprost

>  <Synonyms> (1,851)
AFP-168

>  <Target> (1,851)
Others

>  <CAS> (1,851)
209860-87-7

>  <URL> (1,851)
http://selleckchem.com/products/tafluprost.html

$$$$
S4862 Squalene.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,852)
1856

>  <Formula> (1,852)
C30H50

>  <MolWeight> (1,852)
410.718

>  <Cat> (1,852)
S4862

>  <Name> (1,852)
Squalene

>  <Synonyms> (1,852)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,852)
Others

>  <Form> (1,852)
free base

>  <CAS> (1,852)
 111-02-4

>  <URL> (1,852)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,853)
1857

>  <Formula> (1,853)
C15H26O

>  <MolWeight> (1,853)
222.36634

>  <Cat> (1,853)
S4941

>  <Name> (1,853)
Farnesol

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
Others

>  <Form> (1,853)
free base

>  <CAS> (1,853)
4602-84-0

>  <URL> (1,853)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,854)
1858

>  <Formula> (1,854)
C10H18O

>  <MolWeight> (1,854)
154.24932

>  <Cat> (1,854)
S4970

>  <Name> (1,854)
Nerol

>  <Synonyms> (1,854)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,854)
Others

>  <Form> (1,854)
free base

>  <CAS> (1,854)
106-25-2

>  <URL> (1,854)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/09292410502D

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1859

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C31H26N4O3

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>  <Name> (1,855)
BMS-935177

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N/A

>  <Target> (1,855)
BTK,Trk receptor,c-RET

>  <Form> (1,855)
free base

>  <CAS> (1,855)
1231889-53-4

>  <URL> (1,855)
http://selleckchem.com/products/bms-935177.html

$$$$
AS1517499.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,856)
1860

>  <Formula> (1,856)
C20H20ClN5O2

>  <MolWeight> (1,856)
397.8581

>  <Cat> (1,856)
S8685

>  <Name> (1,856)
AS1517499

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
STAT

>  <Form> (1,856)
free base

>  <CAS> (1,856)
919486-40-1

>  <URL> (1,856)
http://selleckchem.com/products/as1517499.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,857)
1861

>  <Formula> (1,857)
C48H48N4O6S2

>  <MolWeight> (1,857)
841.04792

>  <Cat> (1,857)
S5018

>  <Name> (1,857)
Mebhydrolin napadisylate

>  <Synonyms> (1,857)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (1,857)
Histamine Receptor

>  <Form> (1,857)
salt

>  <CAS> (1,857)
6153-33-9

>  <URL> (1,857)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/09292410502D

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1862

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S5044

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Isoxepac

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
Immunology & Inflammation related

>  <Form> (1,858)
free base

>  <CAS> (1,858)
55453-87-7

>  <URL> (1,858)
http://selleckchem.com/products/isoxepac.html

$$$$
S5046 Clonixin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,859)
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262.69164

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S5046

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Clonixin

>  <Synonyms> (1,859)
Clonixic acid

>  <Target> (1,859)
Immunology & Inflammation related

>  <Form> (1,859)
free base

>  <CAS> (1,859)
 17737-65-4

>  <URL> (1,859)
http://selleckchem.com/products/clonixin.html

$$$$
RAF709.cdx
csChFnd80/09292410502D

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1864

>  <Formula> (1,860)
C28H29F3N4O4

>  <MolWeight> (1,860)
542.5494696

>  <Cat> (1,860)
S8690

>  <Name> (1,860)
RAF709

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Raf

>  <Form> (1,860)
free base

>  <CAS> (1,860)
1628838-42-5

>  <URL> (1,860)
http://selleckchem.com/products/raf709.html

$$$$
S5081 Ceforanide.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,861)
1865

>  <Formula> (1,861)
C20H21N7O6S2

>  <MolWeight> (1,861)
519.55404

>  <Cat> (1,861)
S5081

>  <Name> (1,861)
Ceforanide

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
Anti-infection

>  <Form> (1,861)
free base

>  <CAS> (1,861)
60925-61-3

>  <URL> (1,861)
http://selleckchem.com/products/ceforanide.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/09292410502D

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    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> (1,862)
1866

>  <Formula> (1,862)
C20H20N8Na2O5

>  <MolWeight> (1,862)
498.40294

>  <Cat> (1,862)
S5097

>  <Name> (1,862)
Methotrexate disodium

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
DHFR,Dehydrogenase

>  <Form> (1,862)
disodium salt

>  <CAS> (1,862)
7413-34-5

>  <URL> (1,862)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/09292410502D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
1867

>  <Formula> (1,863)
C20H20FKN6O5

>  <MolWeight> (1,863)
482.5067032

>  <Cat> (1,863)
S5245

>  <Name> (1,863)
Raltegravir potassium

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Integrase,HIV Protease

>  <Form> (1,863)
potassium salt

>  <CAS> (1,863)
871038-72-1

>  <URL> (1,863)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,864)
1868

>  <Formula> (1,864)
C10H13FN2O5

>  <MolWeight> (1,864)
260.2190232

>  <Cat> (1,864)
S5307

>  <Name> (1,864)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,864)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (1,864)
HCV Protease

>  <Form> (1,864)
free base

>  <CAS> (1,864)
863329-66-2

>  <URL> (1,864)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/09292410502D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    9.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1013    8.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    9.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0631    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6385   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9781    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6869    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3554    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3499    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0587    5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6016    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2389    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4512    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8510   13.7195    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
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1258226-87-7

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>  <MolWeight> (1,868)
536.56968

>  <Cat> (1,868)
S3880

>  <Name> (1,868)
Schisantherin A

>  <Synonyms> (1,868)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,868)
OX Receptor

>  <Form> (1,868)
free base

>  <CAS> (1,868)
58546-56-8

>  <URL> (1,868)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.3862    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    2.4310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9891    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    4.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221    4.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    3.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    5.6297    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
  2 15  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  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  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,869)
1873

>  <Formula> (1,869)
C8H12N2O3S

>  <MolWeight> (1,869)
216.25748

>  <Cat> (1,869)
S5035

>  <Name> (1,869)
 6-AMinopenicillanic acid

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Anti-infection

>  <Form> (1,869)
free base

>  <CAS> (1,869)
551-16-6

>  <URL> (1,869)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/09292410502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  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  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,870)
1874

>  <Formula> (1,870)
C3H5Na2O4P

>  <MolWeight> (1,870)
182.022701

>  <Cat> (1,870)
S5048

>  <Name> (1,870)
Fosfomycin Disodium

>  <Synonyms> (1,870)
Phosphonemycin Disodium

>  <Target> (1,870)
Anti-infection

>  <CAS> (1,870)
26016-99-9

>  <URL> (1,870)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/09292410502D

 22 24  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
    3.6373    4.2000    0.0000 N   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    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
    2.4249    3.5000    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
    7.2746    3.5000    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
    3.6373    0.0000    0.0000 O   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
    2.4249    6.3000    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
    1.2124    1.4000    0.0000 C   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
    9.6995    3.5000    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
    1.2124    0.0000    0.0000 O   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
  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  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
1875

>  <Formula> (1,871)
C14H17N5O3

>  <MolWeight> (1,871)
303.31648

>  <Cat> (1,871)
S5051

>  <Name> (1,871)
Pipemidic acid

>  <Synonyms> (1,871)
Acido pipemidico 

>  <Target> (1,871)
Anti-infection

>  <Form> (1,871)
free base

>  <CAS> (1,871)
51940-44-4

>  <URL> (1,871)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    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
    8.4733    4.9179    0.0000 Cl  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
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    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  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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 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
M  END
>  <Mol_ID> (1,872)
1876

>  <Formula> (1,872)
C14H14Cl2N2O

>  <MolWeight> (1,872)
297.17976

>  <Cat> (1,872)
S5053

>  <Name> (1,872)
Imazalil

>  <Synonyms> (1,872)
Enilconazole, chloramizole

>  <Target> (1,872)
Others

>  <Form> (1,872)
free base

>  <CAS> (1,872)
35554-44-0

>  <URL> (1,872)
http://selleckchem.com/products/imazalil.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/09292410502D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    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  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  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
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
1877

>  <Formula> (1,873)
C24H45NO8

>  <MolWeight> (1,873)
475.616

>  <Cat> (1,873)
S5056

>  <Name> (1,873)
Dinoprost tromethamine

>  <Synonyms> (1,873)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (1,873)
Others

>  <Form> (1,873)
tromethamine

>  <CAS> (1,873)
38562-01-5

>  <URL> (1,873)
http://selleckchem.com/products/.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    7.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,874)
1878

>  <Formula> (1,874)
C19H28N4O6S2

>  <MolWeight> (1,874)
472.57882

>  <Cat> (1,874)
S4880

>  <Name> (1,874)
Cefathiamidine

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
Anti-infection

>  <Form> (1,874)
free base

>  <CAS> (1,874)
33075-00-2

>  <URL> (1,874)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4890 Bifendate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,875)
1879

>  <Formula> (1,875)
C20H18O10

>  <MolWeight> (1,875)
418.35092

>  <Cat> (1,875)
S4890

>  <Name> (1,875)
Bifendate

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
Reverse Transcriptase

>  <Form> (1,875)
free base

>  <CAS> (1,875)
73536-69-3

>  <URL> (1,875)
http://selleckchem.com/products/bifendate.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/09292410502D

 65 71  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,876)
1880

>  <Formula> (1,876)
C48H72O14

>  <MolWeight> (1,876)
873.07688

>  <Cat> (1,876)
S4999

>  <Name> (1,876)
Avermectin B1

>  <Synonyms> (1,876)
abamectin

>  <Target> (1,876)
Anti-infection

>  <CAS> (1,876)
71751-41-2

>  <URL> (1,876)
http://selleckchem.com/products/avermectin.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/09292410502D

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   10.7519   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   12.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9105   14.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    2.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1271    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    8.4505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0094    6.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1234    8.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   10.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260   12.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    9.8651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1651    7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    9.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   10.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   11.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    7.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    4.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   10.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   10.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   10.6230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 52  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 53  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 16 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 21  1  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
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  6  0  0  0
 21 30  1  6  0  0  0
 21 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  1  0  0  0
 33 40  1  0  0  0  0
 33 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  6  0  0  0
 34 40  1  0  0  0  0
 35 44  1  0  0  0  0
 35 45  1  6  0  0  0
 38 46  1  1  0  0  0
 38 44  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 44 49  1  6  0  0  0
 44 50  1  1  0  0  0
 45 51  1  0  0  0  0
 54 55  3  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (1,877)
1881

>  <Formula> (1,877)
C38H68N2O13S

>  <MolWeight> (1,877)
793.01712

>  <Cat> (1,877)
S5227

>  <Name> (1,877)
Erythromycin thiocyanate

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
Anti-infection

>  <Form> (1,877)
thiocyanate 

>  <CAS> (1,877)
7704-67-8

>  <URL> (1,877)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    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 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  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  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (1,878)
1882

>  <Formula> (1,878)
C6H8N2O8

>  <MolWeight> (1,878)
236.13632

>  <Cat> (1,878)
S5229

>  <Name> (1,878)
Isosorbide dinitrate

>  <Synonyms> (1,878)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,878)
Others

>  <Form> (1,878)
free base

>  <CAS> (1,878)
87-33-2

>  <URL> (1,878)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    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
  1  6  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
  1 10  2  0  0  0  0
  2  7  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
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
1883

>  <Formula> (1,879)
C13H8O4

>  <MolWeight> (1,879)
228.20022

>  <Cat> (1,879)
S5312

>  <Synonyms> (1,879)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,879)
Autophagy

>  <Form> (1,879)
free base

>  <CAS> (1,879)
1143-70-0

>  <URL> (1,879)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  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
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
1884

>  <Formula> (1,880)
C26H27N3O5S

>  <MolWeight> (1,880)
493.57468

>  <Cat> (1,880)
S5402

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
HCV Protease

>  <Form> (1,880)
free base

>  <CAS> (1,880)
1132935-63-7

>  <URL> (1,880)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/09292410502D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.6681    9.3472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8813   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681    7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    9.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    7.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    7.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4207    7.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4281    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   10.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   12.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   12.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    6.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    8.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    6.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    7.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498    6.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8993    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4993    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0993    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  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
  5 10  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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
 17 37  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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> (1,881)
1885

>  <Formula> (1,881)
C23H26N6O9S3

>  <MolWeight> (1,881)
626.68234

>  <Cat> (1,881)
S5332

>  <Name> (1,881)
Cefquinome sulfate

>  <Synonyms> (1,881)
N/A

>  <Target> (1,881)
Anti-infection

>  <CAS> (1,881)
118443-89-3

>  <URL> (1,881)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  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  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
1886

>  <Formula> (1,882)
C12H22ClN

>  <MolWeight> (1,882)
215.76278

>  <Cat> (1,882)
S5484

>  <Name> (1,882)
Rimantadine Hydrochloride

>  <Synonyms> (1,882)
N/A

>  <Target> (1,882)
DNA/RNA Synthesis

>  <Form> (1,882)
hydrochloride 

>  <CAS> (1,882)
1501-84-4

>  <URL> (1,882)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/09292410502D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    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  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  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 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
1887

>  <Formula> (1,883)
C14H18N6O

>  <MolWeight> (1,883)
286.33232

>  <Cat> (1,883)
S5215

>  <Name> (1,883)
Abacavir

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
Reverse Transcriptase

>  <Form> (1,883)
free base

>  <CAS> (1,883)
136470-78-5

>  <URL> (1,883)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/09292410502D

 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
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  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
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  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
 14 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  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 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 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,884)
1888

>  <Formula> (1,884)
C17H21N6O4P

>  <MolWeight> (1,884)
404.360201

>  <Cat> (1,884)
S5243

>  <Name> (1,884)
Ruxolitinib Phosphate

>  <Synonyms> (1,884)
INCB018424, INC424

>  <Target> (1,884)
JAK

>  <Form> (1,884)
phosphate 

>  <CAS> (1,884)
1092939-17-7

>  <URL> (1,884)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  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
  7 12  2  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
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,885)
1889

>  <Formula> (1,885)
C13H11N2NaO2

>  <MolWeight> (1,885)
250.22841

>  <Cat> (1,885)
S5252

>  <Name> (1,885)
Ozagrel sodium

>  <Synonyms> (1,885)
KCT-0809, Cataclot, Xanbo 

>  <Target> (1,885)
Thrombin

>  <CAS> (1,885)
189224-26-8

>  <URL> (1,885)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/09292410502D

 60 64  0  0  0  0  0  0  0  0999 V2000
   18.2756    4.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0689    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2756    5.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0689    2.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0689    6.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8627    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0689    7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6563    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    8.2326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6563    3.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6563    7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6563    6.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8627    4.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    4.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4497    5.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0947    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    9.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,886)
1890

>  <Formula> (1,886)
C43H65FN6O10

>  <MolWeight> (1,886)
845.0088032

>  <Cat> (1,886)
S5268

>  <Name> (1,886)
Solithromycin

>  <Synonyms> (1,886)
CEM-101, OP-1068

>  <Target> (1,886)
Anti-infection

>  <Form> (1,886)
free base

>  <CAS> (1,886)
760981-83-7

>  <URL> (1,886)
http://selleckchem.com/products/solithromycin.html

$$$$
S5314 HTHQ.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,887)
1891

>  <Formula> (1,887)
C15H24O2

>  <MolWeight> (1,887)
236.34986

>  <Cat> (1,887)
S5314

>  <Name> (1,887)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Others

>  <CAS> (1,887)
148081-72-5

>  <URL> (1,887)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,888)
1892

>  <Formula> (1,888)
C16H12O5

>  <MolWeight> (1,888)
284.26348

>  <Cat> (1,888)
S5318

>  <Name> (1,888)
Acacetin

>  <Synonyms> (1,888)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,888)
Immunology & Inflammation related

>  <Form> (1,888)
free base

>  <CAS> (1,888)
480-44-4

>  <URL> (1,888)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,889)
1893

>  <Formula> (1,889)
C27H32FN5O2

>  <MolWeight> (1,889)
477.5736832

>  <Cat> (1,889)
S8680

>  <Name> (1,889)
AZD1390

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
ATM/ATR

>  <Form> (1,889)
free base

>  <CAS> (1,889)
2089288-03-7

>  <URL> (1,889)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,890)
1894

>  <Formula> (1,890)
C22H25Cl2FN4O3

>  <MolWeight> (1,890)
483.3633032

>  <Cat> (1,890)
S5098

>  <Name> (1,890)
Gefitinib hydrochloride

>  <Synonyms> (1,890)
ZD1839 hydrochloride

>  <Target> (1,890)
EGFR

>  <Form> (1,890)
hydrochloride 

>  <CAS> (1,890)
184475-55-6

>  <URL> (1,890)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,891)
1895

>  <Formula> (1,891)
C26H33NO2

>  <MolWeight> (1,891)
391.54572

>  <Cat> (1,891)
S5233

>  <Name> (1,891)
Fenretinide

>  <Synonyms> (1,891)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,891)
Others

>  <Form> (1,891)
free base

>  <CAS> (1,891)
65646-68-6

>  <URL> (1,891)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,892)
1896

>  <Formula> (1,892)
C12H15N5O3

>  <MolWeight> (1,892)
277.2792

>  <Cat> (1,892)
S5246

>  <Name> (1,892)
Entecavir

>  <Synonyms> (1,892)
N/A

>  <Target> (1,892)
Reverse Transcriptase

>  <Form> (1,892)
free base

>  <CAS> (1,892)
142217-69-4

>  <URL> (1,892)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,893)
1897

>  <Formula> (1,893)
C27H37N3O7S

>  <MolWeight> (1,893)
547.66358

>  <Cat> (1,893)
S5250

>  <Name> (1,893)
Darunavir

>  <Synonyms> (1,893)
TMC114

>  <Target> (1,893)
HIV Protease

>  <Form> (1,893)
free base

>  <CAS> (1,893)
206361-99-1

>  <URL> (1,893)
http://selleckchem.com/products/darunavir.html

$$$$
S5261 Ufenamate.cdx
csChFnd80/09292410502D

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    4.8641    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    7.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    8.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    0.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    7.5068    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  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  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
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,894)
1898

>  <Formula> (1,894)
C18H18F3NO2

>  <MolWeight> (1,894)
337.3362296

>  <Cat> (1,894)
S5261

>  <Name> (1,894)
Ufenamate

>  <Synonyms> (1,894)
Butyl flufenamate, Flufenamic acid butyl ester, fenazol

>  <Target> (1,894)
Immunology & Inflammation related

>  <Form> (1,894)
free base

>  <CAS> (1,894)
67330-25-0

>  <URL> (1,894)
http://selleckchem.com/products/ufenamate.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/09292410502D

 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
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,895)
1899

>  <Formula> (1,895)
C21H21FN2O4S

>  <MolWeight> (1,895)
416.4658432

>  <Cat> (1,895)
S5286

>  <Name> (1,895)
Ramatroban

>  <Synonyms> (1,895)
BAY u 3405

>  <Target> (1,895)
Thrombin

>  <Form> (1,895)
free base

>  <CAS> (1,895)
116649-85-5

>  <URL> (1,895)
http://selleckchem.com/products/ramatroban.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2910    2.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    5.0607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    2.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883    5.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    4.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0056    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    4.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2035    2.9274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    5.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    5.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5361    0.8412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    4.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760    1.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9290    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    5.6663    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
  2 29  1  6  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  1  0  0  0  0
  8 14  2  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  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 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
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,896)
1900

>  <Formula> (1,896)
C13H12N8O4S3

>  <MolWeight> (1,896)
440.48058

>  <Cat> (1,896)
S5289

>  <Name> (1,896)
Ceftezole

>  <Synonyms> (1,896)
Celoslin, Falomesin

>  <Target> (1,896)
Anti-infection

>  <Form> (1,896)
free base

>  <CAS> (1,896)
26973-24-0

>  <URL> (1,896)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8305    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    4.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    3.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    6.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627    7.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    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  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
  2  7  2  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
  8 11  1  0  0  0  0
  9 11  2  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
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,897)
1901

>  <Formula> (1,897)
C12H14N4O2S

>  <MolWeight> (1,897)
278.33016

>  <Cat> (1,897)
S5291

>  <Name> (1,897)
sulfaisodimidine

>  <Synonyms> (1,897)
sulfamethin, sulfaisodimidine

>  <Target> (1,897)
Anti-infection

>  <Form> (1,897)
free base

>  <CAS> (1,897)
515-64-0

>  <URL> (1,897)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0458    5.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688    0.0000    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
  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  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,898)
1902

>  <Formula> (1,898)
C8H14N4O7

>  <MolWeight> (1,898)
278.21936

>  <Cat> (1,898)
S5292

>  <Name> (1,898)
Diazolidinyl urea

>  <Synonyms> (1,898)
Germall II

>  <Target> (1,898)
Anti-infection

>  <Form> (1,898)
free base

>  <CAS> (1,898)
78491-02-8

>  <URL> (1,898)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3644    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5739    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    5.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2307    2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    6.3137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.5540    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
  2 27  1  6  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  1  0  0  0  0
  8 14  2  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  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
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,899)
1903

>  <Formula> (1,899)
C16H16N2O6S2

>  <MolWeight> (1,899)
396.43804

>  <Cat> (1,899)
S5294

>  <Name> (1,899)
Cephalotin acid

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
Anti-infection

>  <Form> (1,899)
free base

>  <CAS> (1,899)
153-61-7

>  <URL> (1,899)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/09292410502D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5290    4.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2923    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2831    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
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    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  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  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
1904

>  <Formula> (1,900)
C18H37ClN2O7S

>  <MolWeight> (1,900)
461.01358

>  <Cat> (1,900)
S5295

>  <Name> (1,900)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
Anti-infection

>  <Form> (1,900)
hydrochloride, hydrate

>  <CAS> (1,900)
7179-49-9

>  <URL> (1,900)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    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  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 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
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,901)
1905

>  <Formula> (1,901)
C16H21N3O5S

>  <MolWeight> (1,901)
367.42004

>  <Cat> (1,901)
S5296

>  <Name> (1,901)
Cephradine monohydrate

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
Anti-infection

>  <Form> (1,901)
hydrate 

>  <CAS> (1,901)
75975-70-1

>  <URL> (1,901)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/09292410502D

 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
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,902)
1906

>  <Formula> (1,902)
C16H25N3O8S

>  <MolWeight> (1,902)
419.45

>  <Cat> (1,902)
S5298

>  <Name> (1,902)
Amoxicillin trihydrate

>  <Synonyms> (1,902)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (1,902)
Anti-infection

>  <Form> (1,902)
trihydrate

>  <CAS> (1,902)
61336-70-7

>  <URL> (1,902)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/09292410502D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  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  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 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  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
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,903)
1907

>  <Formula> (1,903)
C26H25F3N4O7S

>  <MolWeight> (1,903)
594.5595096

>  <Cat> (1,903)
S5299

>  <Name> (1,903)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (1,903)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (1,903)
Anti-infection

>  <Form> (1,903)
4-methylbenzenesulfonate, hy

>  <CAS> (1,903)
1400591-39-0

>  <URL> (1,903)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  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
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,904)
1908

>  <Formula> (1,904)
C13H11N8NaO4S3

>  <MolWeight> (1,904)
462.46241

>  <Cat> (1,904)
S5331

>  <Name> (1,904)
Ceftezole sodium

>  <Synonyms> (1,904)
Celoslin sodium, Falomesin sodium

>  <Target> (1,904)
Anti-infection

>  <Form> (1,904)
sodium salt 

>  <CAS> (1,904)
41136-22-5 

>  <URL> (1,904)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/09292410502D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    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  1  0  0  0  0
  3  8  1  6  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  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 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
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,905)
1909

>  <Formula> (1,905)
C16H16N2Na2O7S2

>  <MolWeight> (1,905)
458.41698

>  <Cat> (1,905)
S5333

>  <Name> (1,905)
Sulbenicillin Sodium

>  <Synonyms> (1,905)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (1,905)
Anti-infection

>  <Form> (1,905)
sodium salt

>  <CAS> (1,905)
28002-18-8 

>  <URL> (1,905)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    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  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,906)
1910

>  <Formula> (1,906)
C8H8O4

>  <MolWeight> (1,906)
168.14672

>  <Cat> (1,906)
S5343

>  <Name> (1,906)
Vanillic acid

>  <Synonyms> (1,906)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,906)
Others

>  <Form> (1,906)
free base

>  <CAS> (1,906)
121-34-6

>  <URL> (1,906)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/09292410502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  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
    6.7622    3.6876    0.0000 C   0  0  0  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
    5.3622    6.1124    0.0000 O   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
    6.0622    2.4751    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
    1.2124    6.3000    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 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
    0.0000    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  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
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
1911

>  <Formula> (1,907)
C15H26O

>  <MolWeight> (1,907)
222.36634

>  <Cat> (1,907)
S5345

>  <Name> (1,907)
Nerolidol

>  <Synonyms> (1,907)
Peruviol

>  <Target> (1,907)
Others

>  <Form> (1,907)
free base

>  <CAS> (1,907)
7212-44-4

>  <URL> (1,907)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/09292410502D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    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  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,908)
1912

>  <Formula> (1,908)
C18H36Cl2N2O6S

>  <MolWeight> (1,908)
479.45924

>  <Cat> (1,908)
S5420

>  <Name> (1,908)
Clindamycin alcoholate

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
Anti-infection

>  <Form> (1,908)
hydrochloride, monohydrate

>  <CAS> (1,908)
58207-19-5

>  <URL> (1,908)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5421 Fluoroquinolonic Acid.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8876    2.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    4.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4174    0.0000 F   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
  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 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
1913

>  <Formula> (1,909)
C13H9ClFNO3

>  <MolWeight> (1,909)
281.6668632

>  <Cat> (1,909)
S5421

>  <Name> (1,909)
Fluoroquinolonic Acid

>  <Synonyms> (1,909)
Ciprofloxacin Impurity A, Q-Acid 

>  <Target> (1,909)
Anti-infection

>  <Form> (1,909)
free base

>  <CAS> (1,909)
86393-33-1

>  <URL> (1,909)
http://selleckchem.com/products/fluoroquinolonic-acid.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    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
  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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 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
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
1914

>  <Formula> (1,910)
C19H25ClN2O

>  <MolWeight> (1,910)
332.8676

>  <Cat> (1,910)
S5447

>  <Name> (1,910)
Triprolidine Hydrochloride

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
Histamine Receptor

>  <Form> (1,910)
hydrochloride, hydrate

>  <CAS> (1,910)
6138-79-0

>  <URL> (1,910)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  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
 17 19  1  0  0  0  0
 17 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,911)
1915

>  <Formula> (1,911)
C20H25Cl2NO

>  <MolWeight> (1,911)
366.3246

>  <Cat> (1,911)
S5479

>  <Name> (1,911)
Cloperastine hydrochloride

>  <Synonyms> (1,911)
HT-11 hydrochloride

>  <Target> (1,911)
Histamine Receptor

>  <Form> (1,911)
hydrochloride 

>  <CAS> (1,911)
14984-68-0

>  <URL> (1,911)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    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  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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,912)
1916

>  <Formula> (1,912)
C18H15Cl3N2O

>  <MolWeight> (1,912)
381.6835

>  <Cat> (1,912)
S5492

>  <Name> (1,912)
Econazole

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
Anti-infection

>  <Form> (1,912)
free base

>  <CAS> (1,912)
27220-47-9

>  <URL> (1,912)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/09292410502D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,913)
1917

>  <Formula> (1,913)
C10H20N2O6S2

>  <MolWeight> (1,913)
328.4056

>  <Cat> (1,913)
S5498

>  <Name> (1,913)
Betahistine mesylate

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
Histamine Receptor

>  <Form> (1,913)
dimethanesulfonate 

>  <CAS> (1,913)
54856-23-4

>  <URL> (1,913)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5499 Amantadine.cdx
csChFnd80/09292410502D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    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
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  1  5  1  0  0  0  0
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  6  9  1  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
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
1918

>  <Formula> (1,914)
C10H17N

>  <MolWeight> (1,914)
151.24868

>  <Cat> (1,914)
S5499

>  <Name> (1,914)
Amantadine

>  <Synonyms> (1,914)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (1,914)
Anti-infection

>  <Form> (1,914)
free base

>  <CAS> (1,914)
768-94-5

>  <URL> (1,914)
http://selleckchem.com/products/amantadine.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/09292410502D

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   13.0292    8.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.5085    6.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    6.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   11.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9076    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 22  1  0  0  0  0
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  5 24  1  6  0  0  0
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M  END
>  <Mol_ID> (1,915)
1919

>  <Formula> (1,915)
C29H40N4O7S

>  <MolWeight> (1,915)
588.7155

>  <Cat> (1,915)
S5515

>  <Name> (1,915)
Penicillin G Procaine

>  <Synonyms> (1,915)
Procaine benzylpenicillin

>  <Target> (1,915)
Anti-infection

>  <Form> (1,915)
salt

>  <CAS> (1,915)
6130-64-9

>  <URL> (1,915)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
S5520 Phenidone.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    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  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  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,916)
1920

>  <Formula> (1,916)
C9H10N2O

>  <MolWeight> (1,916)
162.1885

>  <Cat> (1,916)
S5520

>  <Name> (1,916)
Phenidone

>  <Synonyms> (1,916)
1-phenyl-3-pyrazolidinone

>  <Target> (1,916)
COX,Lipoxygenase

>  <Form> (1,916)
free base

>  <CAS> (1,916)
92-43-3

>  <URL> (1,916)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,917)
1921

>  <Formula> (1,917)
C14H18N2O

>  <MolWeight> (1,917)
230.30552

>  <Cat> (1,917)
S8642

>  <Name> (1,917)
GSK'963

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
NF-¦ÊB,TNF-alpha

>  <Form> (1,917)
free base

>  <CAS> (1,917)
2049868-46-2

>  <URL> (1,917)
http://selleckchem.com/products/gsk963.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (1,918)
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>  <URL> (1,918)
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c-Kit

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 1225278-16-9

>  <URL> (1,919)
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1708971-55-4

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    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    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  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
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  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,923)
1927

>  <Formula> (1,923)
C21H28O2

>  <MolWeight> (1,923)
312.44582

>  <Cat> (1,923)
S3792

>  <Name> (1,923)
Guggulsterone E&Z

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
FXR

>  <Form> (1,923)
free base

>  <CAS> (1,923)
95975-55-6

>  <URL> (1,923)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/09292410502D

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  8  9  1  1  0  0  0
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 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
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 34 42  1  6  0  0  0
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 44 50  1  0  0  0  0
 46 51  1  6  0  0  0
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M  END
>  <Mol_ID> (1,924)
1928

>  <Formula> (1,924)
C38H60O18

>  <MolWeight> (1,924)
804.8722

>  <Cat> (1,924)
S3805

>  <Name> (1,924)
Stevioside

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
Others

>  <Form> (1,924)
free base

>  <CAS> (1,924)
57817-89-7

>  <URL> (1,924)
http://selleckchem.com/products/stevioside.html

$$$$
S4590 Dithranol.cdx
csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7027    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
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  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
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M  END
>  <Mol_ID> (1,925)
1929

>  <Formula> (1,925)
C14H10O3

>  <MolWeight> (1,925)
226.2274

>  <Cat> (1,925)
S4590

>  <Name> (1,925)
Dithranol

>  <Synonyms> (1,925)
Anthralin; cignoline; 1,8,9-trihydroxyanthracene

>  <Target> (1,925)
Others

>  <Form> (1,925)
free base

>  <CAS> (1,925)
1143-38-0

>  <URL> (1,925)
http://selleckchem.com/products/dithranol.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,926)
1930

>  <Formula> (1,926)
C16H16N3NaO7S2

>  <MolWeight> (1,926)
449.43391

>  <Cat> (1,926)
S4833

>  <Name> (1,926)
Cefoxitin sodium

>  <Synonyms> (1,926)
N/A

>  <Target> (1,926)
Anti-infection

>  <Form> (1,926)
sodium salt

>  <CAS> (1,926)
33564-30-6

>  <URL> (1,926)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,927)
1931

>  <Formula> (1,927)
C18H21N3O3S

>  <MolWeight> (1,927)
359.44264

>  <Cat> (1,927)
S4845

>  <Name> (1,927)
Rabeprazole

>  <Synonyms> (1,927)
N/A

>  <Target> (1,927)
Proton Pump

>  <Form> (1,927)
free base

>  <CAS> (1,927)
117976-89-3

>  <URL> (1,927)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/09292410502D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    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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  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
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  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 17 12  1  1  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 21  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,928)
1932

>  <Formula> (1,928)
C17H31N3O8S

>  <MolWeight> (1,928)
437.50834

>  <Cat> (1,928)
S4846

>  <Name> (1,928)
Meropenem Trihydrate

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Anti-infection

>  <Form> (1,928)
trihydrate 

>  <CAS> (1,928)
119478-56-7

>  <URL> (1,928)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  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
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  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,929)
1933

>  <Formula> (1,929)
C19H16ClFN3NaO5S

>  <MolWeight> (1,929)
475.8536132

>  <Cat> (1,929)
S4850

>  <Name> (1,929)
Flucloxacillin sodium

>  <Synonyms> (1,929)
floxacillin sodium

>  <Target> (1,929)
Anti-infection

>  <Form> (1,929)
sodium salt 

>  <CAS> (1,929)
1847-24-1

>  <URL> (1,929)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/09292410502D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  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  1  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  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 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
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,930)
1934

>  <Formula> (1,930)
C20H27NaO5S

>  <MolWeight> (1,930)
402.48015

>  <Cat> (1,930)
S4853

>  <Name> (1,930)
Ecabet sodium

>  <Synonyms> (1,930)
TA-2711, TA-2711E

>  <Target> (1,930)
Others

>  <Form> (1,930)
sodium salt 

>  <CAS> (1,930)
86408-72-2

>  <URL> (1,930)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/09292410502D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2826    4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4989    6.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    6.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    2.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3873    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    8.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,931)
1935

>  <Formula> (1,931)
C20H26ClN5O7S2

>  <MolWeight> (1,931)
548.03274

>  <Cat> (1,931)
S4865

>  <Name> (1,931)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
Anti-infection

>  <Form> (1,931)
hydrochloride 

>  <CAS> (1,931)
111696-23-2

>  <URL> (1,931)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0186    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0714    4.2107    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  2  0  0  0  0
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M  END
>  <Mol_ID> (1,932)
1936

>  <Formula> (1,932)
C10H12O4

>  <MolWeight> (1,932)
196.19988

>  <Cat> (1,932)
S4955

>  <Name> (1,932)
Acetosyringone

>  <Synonyms> (1,932)
Acetosyringenin

>  <Target> (1,932)
Others

>  <Form> (1,932)
free base

>  <CAS> (1,932)
2478-38-8

>  <URL> (1,932)
http://selleckchem.com/products/acetosyringone.html

$$$$
S4996 AN-2690.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
1937

>  <Formula> (1,933)
C7H6BFO2

>  <MolWeight> (1,933)
151.9307432

>  <Cat> (1,933)
S4996

>  <Name> (1,933)
Tavaborole (AN-2690)

>  <Synonyms> (1,933)
N/A

>  <Target> (1,933)
Anti-infection

>  <Form> (1,933)
free base

>  <CAS> (1,933)
174671-46-6

>  <URL> (1,933)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/09292410502D

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 29 30  2  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,934)
1938

>  <Formula> (1,934)
C24H24F3N5O5S3

>  <MolWeight> (1,934)
615.6680696

>  <Cat> (1,934)
S5069

>  <Name> (1,934)
Dabrafenib Mesylate

>  <Synonyms> (1,934)
GSK2118436 Mesylate

>  <Target> (1,934)
Raf

>  <Form> (1,934)
mesylate

>  <CAS> (1,934)
1195768-06-9

>  <URL> (1,934)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5322 Sodium gualenate.cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    2.2666    5.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8380    5.0436    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> (1,935)
1939

>  <Formula> (1,935)
C15H17NaO3S

>  <MolWeight> (1,935)
300.34845

>  <Cat> (1,935)
S5322

>  <Name> (1,935)
Sodium gualenate

>  <Synonyms> (1,935)
Guaiazulenesulfonate sodium

>  <Target> (1,935)
Immunology & Inflammation related

>  <Form> (1,935)
sodium salt

>  <CAS> (1,935)
6223-35-4

>  <URL> (1,935)
http://selleckchem.com/products/sodium-gualenate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/09292410502D

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    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> (1,936)
1940

>  <Formula> (1,936)
C14H10F3NO5

>  <MolWeight> (1,936)
329.2281096

>  <Cat> (1,936)
S5325

>  <Name> (1,936)
Nitisinone

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
Others

>  <Form> (1,936)
free base

>  <CAS> (1,936)
104206-65-7

>  <URL> (1,936)
http://selleckchem.com/products/nitisinone.html

$$$$
S5213 Piroctone Olamine.cdx
csChFnd80/09292410502D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.3462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2915    5.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,937)
1941

>  <Formula> (1,937)
C16H30N2O3

>  <MolWeight> (1,937)
298.421

>  <Cat> (1,937)
S5213

>  <Name> (1,937)
Piroctone Olamine

>  <Synonyms> (1,937)
piroctone ethanolamine

>  <Target> (1,937)
Anti-infection

>  <CAS> (1,937)
68890-66-4

>  <URL> (1,937)
http://selleckchem.com/products/piroctone-olamine.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/09292410502D

 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> (1,938)
1942

>  <Formula> (1,938)
C33H39N5O7S

>  <MolWeight> (1,938)
649.75706

>  <Cat> (1,938)
S5234

>  <Name> (1,938)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,938)
Intedanib, BIBF 1120

>  <Target> (1,938)
VEGFR,FGFR,PDGFR

>  <Form> (1,938)
ethanesulfonate 

>  <CAS> (1,938)
656247-18-6

>  <URL> (1,938)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/09292410502D

 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> (1,939)
1943

>  <Formula> (1,939)
C29H31FN4O7

>  <MolWeight> (1,939)
566.5774432

>  <Cat> (1,939)
S5242

>  <Name> (1,939)
Cediranib Maleate

>  <Synonyms> (1,939)
AZD-2171 maleate

>  <Target> (1,939)
VEGFR

>  <Form> (1,939)
maleate

>  <CAS> (1,939)
 857036-77-2

>  <URL> (1,939)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/09292410502D

 44 48  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    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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 36 37  1  0  0  0  0
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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,940)
1944

>  <Formula> (1,940)
C35H43N5O4

>  <MolWeight> (1,940)
597.74702

>  <Cat> (1,940)
S5258

>  <Name> (1,940)
Revefenacin

>  <Synonyms> (1,940)
TD-4208, GSK-1160724

>  <Target> (1,940)
AChR

>  <CAS> (1,940)
864750-70-9

>  <URL> (1,940)
http://selleckchem.com/products/revefenacin.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,941)
1945

>  <Formula> (1,941)
C21H27N5O9S2

>  <MolWeight> (1,941)
557.59718

>  <Cat> (1,941)
S5350

>  <Name> (1,941)
Cefpodoxime proxetil

>  <Synonyms> (1,941)
N/A

>  <Target> (1,941)
Anti-infection

>  <Form> (1,941)
free base

>  <CAS> (1,941)
87239-81-4

>  <URL> (1,941)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/09292410502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,942)
1946

>  <Formula> (1,942)
C29H35Cl2N6O4P

>  <MolWeight> (1,942)
633.505761

>  <Cat> (1,942)
S5355

>  <Name> (1,942)
Piperaquine phosphate

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
Anti-infection

>  <Form> (1,942)
phosphate 

>  <CAS> (1,942)
85547-56-4

>  <URL> (1,942)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/09292410502D

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    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 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 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  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  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,943)
1947

>  <Formula> (1,943)
C19H17Cl3N2S

>  <MolWeight> (1,943)
411.77568

>  <Cat> (1,943)
S5359

>  <Name> (1,943)
Butoconazole

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
Anti-infection

>  <Form> (1,943)
free base

>  <CAS> (1,943)
64872-76-0

>  <URL> (1,943)
http://selleckchem.com/products/butoconazole.html

$$$$
S5366 Fipronil.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.3103    6.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    7.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    4.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    7.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    9.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    5.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    5.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   10.2888    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.8081   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   10.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   11.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257   11.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    8.7458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   11.5294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    1.4000    0.0000 F   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
  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  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  3  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,944)
1948

>  <Formula> (1,944)
C12H4Cl2F6N4OS

>  <MolWeight> (1,944)
437.1477792

>  <Cat> (1,944)
S5366

>  <Name> (1,944)
Fipronil

>  <Synonyms> (1,944)
Fluocyanobenpyrazole, Termidor

>  <Target> (1,944)
Anti-infection

>  <Form> (1,944)
free base

>  <CAS> (1,944)
120068-37-3

>  <URL> (1,944)
http://selleckchem.com/products/fipronil.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/09292410502D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 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> (1,945)
1949

>  <Formula> (1,945)
C9H12N2Na3O15P3

>  <MolWeight> (1,945)
550.086573

>  <Cat> (1,945)
S5384

>  <Name> (1,945)
UTP, Trisodium Salt

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
DNA/RNA Synthesis

>  <Form> (1,945)
Trisodium salt

>  <CAS> (1,945)
19817-92-6 

>  <URL> (1,945)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5390 N-(Hytroxymethy)micotinamide.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4340    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0947    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  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
M  END
>  <Mol_ID> (1,946)
1950

>  <Formula> (1,946)
C7H8N2O2

>  <MolWeight> (1,946)
152.15062

>  <Cat> (1,946)
S5390

>  <Name> (1,946)
N-(Hytroxymethy)micotinamide

>  <Synonyms> (1,946)
Nikomethamide, Bilamid, N-hydroxymethylnicotinamide

>  <Target> (1,946)
Anti-infection

>  <Form> (1,946)
free base

>  <CAS> (1,946)
3569-99-1

>  <URL> (1,946)
http://selleckchem.com/products/n-hytroxymethy-micotinamide.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4244    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (1,947)
1951

>  <Formula> (1,947)
C7H5NO5R

>  <MolWeight> (1,947)
183.1183

>  <Cat> (1,947)
S5409

>  <Name> (1,947)
Chelidamic acid hydrate

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
Others

>  <Form> (1,947)
hydrate

>  <CAS> (1,947)
138-60-3

>  <URL> (1,947)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/09292410502D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  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  0  0  0  0
  2  6  1  1  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  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
1952

>  <Formula> (1,948)
C15H15Cl2N2NaO8

>  <MolWeight> (1,948)
445.18397

>  <Cat> (1,948)
S5410

>  <Name> (1,948)
Chloramphenicol sodium succinate

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
Anti-infection

>  <Form> (1,948)
sodium salt

>  <CAS> (1,948)
982-57-0

>  <URL> (1,948)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    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  1  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  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
1953

>  <Formula> (1,949)
C10H18O

>  <MolWeight> (1,949)
154.24932

>  <Cat> (1,949)
S5419

>  <Name> (1,949)
1,4-Cineole

>  <Synonyms> (1,949)
Isocineole

>  <Target> (1,949)
Others

>  <Form> (1,949)
free base

>  <CAS> (1,949)
470-67-7

>  <URL> (1,949)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    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  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
1954

>  <Formula> (1,950)
C17H21ClN2S

>  <MolWeight> (1,950)
320.88004

>  <Cat> (1,950)
S5428

>  <Name> (1,950)
Promazine hydrochloride

>  <Synonyms> (1,950)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (1,950)
Dopamine Receptor,5-HT Receptor

>  <Form> (1,950)
hydrochloride 

>  <CAS> (1,950)
53-60-1

>  <URL> (1,950)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/09292410502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  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
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,951)
1955

>  <Formula> (1,951)
C8H6BrN

>  <MolWeight> (1,951)
196.04394

>  <Cat> (1,951)
S5439

>  <Name> (1,951)
5-Bromoindole

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
GSK-3

>  <Form> (1,951)
free base

>  <CAS> (1,951)
10075-50-0

>  <URL> (1,951)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/09292410502D

 30 33  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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    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
    8.4870    2.1000    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
   10.9119    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
    9.6995    7.0000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    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 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
    2.4249    0.0000    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
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    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  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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 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
 18 21  1  0  0  0  0
 19 20  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,952)
1956

>  <Formula> (1,952)
C20H19NO8S

>  <MolWeight> (1,952)
433.43176

>  <Cat> (1,952)
S5440

>  <Name> (1,952)
Berberine Sulfate

>  <Synonyms> (1,952)
Umbellatine Sulfate

>  <Target> (1,952)
Anti-infection

>  <Form> (1,952)
sulfate 

>  <CAS> (1,952)
633-66-9

>  <URL> (1,952)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    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  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
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,953)
1957

>  <Formula> (1,953)
C11H12O4

>  <MolWeight> (1,953)
208.21058

>  <Cat> (1,953)
S5451

>  <Name> (1,953)
Ferulic acid methyl ester

>  <Synonyms> (1,953)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,953)
Immunology & Inflammation related

>  <Form> (1,953)
free base

>  <CAS> (1,953)
149567

>  <URL> (1,953)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  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
  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
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  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 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,954)
1958

>  <Formula> (1,954)
C20H14ClNO4

>  <MolWeight> (1,954)
367.78246

>  <Cat> (1,954)
S5452

>  <Name> (1,954)
Sanguinarine chloride

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
phosphatase

>  <Form> (1,954)
chloride 

>  <CAS> (1,954)
5578-73-4

>  <URL> (1,954)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/09292410502D

 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
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    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
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    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
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    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> (1,955)
1959

>  <Formula> (1,955)
C21H20O12

>  <MolWeight> (1,955)
464.3763

>  <Cat> (1,955)
S5453

>  <Name> (1,955)
Hyperoside

>  <Synonyms> (1,955)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,955)
Others

>  <Form> (1,955)
free base

>  <CAS> (1,955)
482-36-0

>  <URL> (1,955)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/09292410502D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
1960

>  <Formula> (1,956)
C42H68O13

>  <MolWeight> (1,956)
780.98152

>  <Cat> (1,956)
S5454

>  <Name> (1,956)
Saikosaponin D

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
ATPase

>  <Form> (1,956)
free base

>  <CAS> (1,956)
20874-52-6

>  <URL> (1,956)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  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
 14 16  2  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,957)
1961

>  <Formula> (1,957)
C20H20O4

>  <MolWeight> (1,957)
324.3704

>  <Cat> (1,957)
S5456

>  <Name> (1,957)
Isobavachalcone

>  <Synonyms> (1,957)
Corylifolinin

>  <Target> (1,957)
Anti-infection

>  <Form> (1,957)
free base

>  <CAS> (1,957)
20784-50-3

>  <URL> (1,957)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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> (1,958)
1962

>  <Formula> (1,958)
C22H26O11

>  <MolWeight> (1,958)
466.43524

>  <Cat> (1,958)
S5457

>  <Name> (1,958)
Curculigoside

>  <Synonyms> (1,958)
Curculigoside A

>  <Target> (1,958)
Immunology & Inflammation related

>  <Form> (1,958)
free base

>  <CAS> (1,958)
85643-19-2

>  <URL> (1,958)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,959)
1963

>  <Formula> (1,959)
C29H36O15

>  <MolWeight> (1,959)
624.58714

>  <Cat> (1,959)
S5458

>  <Name> (1,959)
Verbascoside

>  <Synonyms> (1,959)
Acteoside, Kusaginin

>  <Target> (1,959)
Immunology & Inflammation related

>  <Form> (1,959)
free base

>  <CAS> (1,959)
61276-17-3

>  <URL> (1,959)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,960)
1964

>  <Formula> (1,960)
C15H22O9

>  <MolWeight> (1,960)
346.32978

>  <Cat> (1,960)
S5459

>  <Name> (1,960)
Aucubin

>  <Synonyms> (1,960)
Rhinanthin

>  <Target> (1,960)
Immunology & Inflammation related

>  <Form> (1,960)
free base

>  <CAS> (1,960)
479-98-1

>  <URL> (1,960)
http://selleckchem.com/products/aucubin.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (1,961)
1965

>  <Formula> (1,961)
C22H28O10

>  <MolWeight> (1,961)
452.45172

>  <Cat> (1,961)
S5462

>  <Name> (1,961)
5-O-Methylvisammioside

>  <Synonyms> (1,961)
N/A

>  <Target> (1,961)
Others

>  <Form> (1,961)
free base

>  <CAS> (1,961)
84272-85-5

>  <URL> (1,961)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/09292410502D

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 33 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
1966

>  <Formula> (1,962)
C32H50O8

>  <MolWeight> (1,962)
562.7346

>  <Cat> (1,962)
S5463

>  <Name> (1,962)
Curcurbitacin IIA

>  <Synonyms> (1,962)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (1,962)
Immunology & Inflammation related

>  <Form> (1,962)
free base

>  <CAS> (1,962)
58546-34-2

>  <URL> (1,962)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,963)
1967

>  <Formula> (1,963)
C20H16O5

>  <MolWeight> (1,963)
336.33804

>  <Cat> (1,963)
S5464

>  <Name> (1,963)
Psoralidin

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
Estrogen/progestogen Receptor

>  <Form> (1,963)
free base

>  <CAS> (1,963)
18642-23-4

>  <URL> (1,963)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  1  0  0  0
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M  END
>  <Mol_ID> (1,964)
1968

>  <Formula> (1,964)
C17H26O11

>  <MolWeight> (1,964)
406.38174

>  <Cat> (1,964)
S5465

>  <Name> (1,964)
Morroniside

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
Others

>  <Form> (1,964)
free base

>  <CAS> (1,964)
25406-64-8

>  <URL> (1,964)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/09292410502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    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
  7 11  2  0  0  0  0
  9 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
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  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
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  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 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,965)
1969

>  <Formula> (1,965)
C27H30O15

>  <MolWeight> (1,965)
594.5181

>  <Cat> (1,965)
S5468

>  <Name> (1,965)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (1,965)
Kaempferol 3-neohesperidoside

>  <Target> (1,965)
Others

>  <Form> (1,965)
salt

>  <CAS> (1,965)
40437-72-7

>  <URL> (1,965)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0831    4.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0831    2.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8781    4.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4438    4.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    6.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0972    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    6.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402    9.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222    6.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4405    4.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4402   10.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    6.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   11.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    5.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    1.3871    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 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  4 11  1  6  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
 14  7  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  1  0  0  0
 21 23  1  0  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
1970

>  <Formula> (1,966)
C16H22O11

>  <MolWeight> (1,966)
390.33928

>  <Cat> (1,966)
S5471

>  <Name> (1,966)
Monotropein

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Immunology & Inflammation related

>  <Form> (1,966)
free base

>  <CAS> (1,966)
5945-50-6

>  <URL> (1,966)
http://selleckchem.com/products/monotropein.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    7.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    5.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2882    1.3948    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
  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  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  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
1971

>  <Formula> (1,967)
C21H34ClN3O5S

>  <MolWeight> (1,967)
476.02976

>  <Cat> (1,967)
S5473

>  <Name> (1,967)
Pivmecillinam hydrochloride

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
Anti-infection

>  <Form> (1,967)
hydrochloride 

>  <CAS> (1,967)
32887-03-9

>  <URL> (1,967)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/09292410502D

 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> (1,968)
1972

>  <Formula> (1,968)
C22H29FO4

>  <MolWeight> (1,968)
376.4616632

>  <Cat> (1,968)
S5486

>  <Name> (1,968)
Fluorometholone

>  <Synonyms> (1,968)
Oxylone

>  <Target> (1,968)
Glucocorticoid Receptor

>  <Form> (1,968)
free base

>  <CAS> (1,968)
426-13-1

>  <URL> (1,968)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5517 N-Phenylanthranilic acid.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    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 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
    0.0000    2.1000    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
    4.8497    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    0.7000    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
    6.0622    2.8000    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
    7.2746    2.1000    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
  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
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  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> (1,969)
1973

>  <Formula> (1,969)
C13H11NO2

>  <MolWeight> (1,969)
213.23194

>  <Cat> (1,969)
S5517

>  <Name> (1,969)
Fenamic acid

>  <Synonyms> (1,969)
N-Phenylanthranilic acid, 2-(Phenylamino)benzoic acid, 2-Anilinobenzoic acid, Diphenylamine-2-carboxy

>  <Target> (1,969)
Immunology & Inflammation related

>  <Form> (1,969)
free base

>  <CAS> (1,969)
91-40-7

>  <URL> (1,969)
http://selleckchem.com/products/fenamic-acid.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/09292410502D

 58 39  0  0  0  0  0  0  0  0999 V2000
   15.9233    6.7929    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   14.6140    6.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    8.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278    6.7929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5040    5.4229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8490    9.1863    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   10.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    9.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    8.0590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2451    9.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8686    4.4263    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    3.3077    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2647    4.6430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1551    5.5273    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    6.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763    4.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631    9.5684    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250    8.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   10.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    8.9522    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    8.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   10.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    8.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    1.9393    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686    9.4002    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.7738    8.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686   10.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373    8.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.3245    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    6.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    4.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0216    1.8701    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.0389    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8075    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    1.8507    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8832    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143    3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    1.8625    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690    3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905    6.8396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.8363    5.4639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5068    9.4511    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0839    8.0386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4542    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9447    3.3396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
>  <Mol_ID> (1,970)
1974

>  <Formula> (1,970)
H2Na6O40W12

>  <MolWeight> (1,970)
2986.0105

>  <Cat> (1,970)
S5525

>  <Name> (1,970)
SodiuM Metatungstate

>  <Synonyms> (1,970)
Sodium Polytungstate

>  <Target> (1,970)
Others

>  <Form> (1,970)
salt

>  <CAS> (1,970)
12141-67-2

>  <URL> (1,970)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    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
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   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
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    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
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  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 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
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,971)
1975

>  <Formula> (1,971)
C25H37NO4

>  <MolWeight> (1,971)
415.56558

>  <Cat> (1,971)
S5527

>  <Name> (1,971)
Salmeterol

>  <Synonyms> (1,971)
Astmerole, GR-33343X, SN408D

>  <Target> (1,971)
Adrenergic Receptor

>  <Form> (1,971)
free base

>  <CAS> (1,971)
89365-50-4

>  <URL> (1,971)
http://selleckchem.com/products/salmeterol.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    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  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
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,972)
1976

>  <Formula> (1,972)
C5H7N3O2

>  <MolWeight> (1,972)
141.12798

>  <Cat> (1,972)
S5541

>  <Name> (1,972)
Dimetridazole

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
Anti-infection

>  <Form> (1,972)
free base

>  <CAS> (1,972)
551-92-8

>  <URL> (1,972)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/09292410502D

 11 10  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
    2.4249    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    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
    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
    0.0000    1.4000    0.0000 O   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
    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
  1  3  1  0  0  0  0
  1  4  1  1  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  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1977

>  <Formula> (1,973)
C5H10O5

>  <MolWeight> (1,973)
150.1299

>  <Cat> (1,973)
S5544

>  <Name> (1,973)
D-Ribose

>  <Synonyms> (1,973)
N/A

>  <Target> (1,973)
Others

>  <Form> (1,973)
free base

>  <CAS> (1,973)
 50-69-1

>  <URL> (1,973)
http://selleckchem.com/products/d-ribose.html

$$$$
S5549 DL-Arginine.cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  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
  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
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1978

>  <Formula> (1,974)
C6H14N4O2

>  <MolWeight> (1,974)
174.20096

>  <Cat> (1,974)
S5549

>  <Name> (1,974)
DL-Arginine

>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
Others

>  <Form> (1,974)
free base

>  <CAS> (1,974)
7200-25-1

>  <URL> (1,974)
http://selleckchem.com/products/dl-arginine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    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
  8  9  1  0  0  0  0
  9 10  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
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,975)
1979

>  <Formula> (1,975)
C17H26O3

>  <MolWeight> (1,975)
278.38654

>  <Cat> (1,975)
S5551

>  <Name> (1,975)
6-Paradol

>  <Synonyms> (1,975)
N/A

>  <Target> (1,975)
Others

>  <Form> (1,975)
free base

>  <CAS> (1,975)
27113-22-0

>  <URL> (1,975)
http://selleckchem.com/products/6-paradol.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/09292410502D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3447    1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.8514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  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
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  6  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  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1980

>  <Formula> (1,976)
C14H26ClN3O9

>  <MolWeight> (1,976)
415.82394

>  <Cat> (1,976)
S5553

>  <Name> (1,976)
Kasugamycin hydrochloride

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
Anti-infection

>  <Form> (1,976)
hydrochloride 

>  <CAS> (1,976)
19408-46-9

>  <URL> (1,976)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/09292410502D

 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
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    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  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  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  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
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (1,977)
1981

>  <Formula> (1,977)
C49H76O20

>  <MolWeight> (1,977)
985.11574

>  <Cat> (1,977)
S5554

>  <Name> (1,977)
Lanatoside C

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
ATPase

>  <Form> (1,977)
free base

>  <CAS> (1,977)
17575-22-3

>  <URL> (1,977)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5557 Aklomide.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2262    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.7034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4327    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.0068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2183    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.9102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,978)
1982

>  <Formula> (1,978)
C7H5ClN2O3

>  <MolWeight> (1,978)
200.5792

>  <Cat> (1,978)
S5557

>  <Name> (1,978)
Aklomide

>  <Synonyms> (1,978)
2-Chloro-4-nitrobenzamide

>  <Target> (1,978)
Anti-infection

>  <Form> (1,978)
free base

>  <CAS> (1,978)
3011-89-0

>  <URL> (1,978)
http://selleckchem.com/products/aklomide.html

$$$$
S5571 L-Asparagine.cdx
csChFnd80/09292410502D

  9  8  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
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  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    1.4000    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
    0.0000    2.1000    0.0000 N   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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
1983

>  <Formula> (1,979)
C4H8N2O3

>  <MolWeight> (1,979)
132.11792

>  <Cat> (1,979)
S5571

>  <Name> (1,979)
L-Asparagine

>  <Synonyms> (1,979)
2-Aminosuccinamic acid, alpha-aminosuccinamic acid

>  <Target> (1,979)
Others

>  <Form> (1,979)
free base

>  <CAS> (1,979)
70-47-3

>  <URL> (1,979)
http://selleckchem.com/products/l-asparagine.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/09292410502D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   10.7187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   10.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    7.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    7.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    5.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5399    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2243    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    4.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6700    5.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4553    6.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127    7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928    6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    5.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    4.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959   11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989    9.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
 36 41  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
 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  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
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
 52 56  1  6  0  0  0
 25 30  1  0  0  0  0
 51 57  1  6  0  0  0
 26 27  2  0  0  0  0
 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,980)
1984

>  <Formula> (1,980)
C46H83N2O17P

>  <MolWeight> (1,980)
967.128181

>  <Cat> (1,980)
S5573

>  <Name> (1,980)
Tilmicosin phosphate

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Anti-infection

>  <Form> (1,980)
phosphate 

>  <CAS> (1,980)
137330-13-3

>  <URL> (1,980)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    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  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    2.4249    2.1000    0.0000 C   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
    1.2124    1.4000    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
    7.2746    2.1000    0.0000 O   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
    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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,981)
1985

>  <Formula> (1,981)
C7H4O6

>  <MolWeight> (1,981)
184.10306

>  <Cat> (1,981)
S5579

>  <Name> (1,981)
Chelidonic acid

>  <Synonyms> (1,981)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,981)
Immunology & Inflammation related

>  <Form> (1,981)
free base

>  <CAS> (1,981)
99-32-1

>  <URL> (1,981)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,982)
1986

>  <Formula> (1,982)
C9H14ClN3O5

>  <MolWeight> (1,982)
279.67756

>  <Cat> (1,982)
S5582

>  <Name> (1,982)
Cytarabine hydrochloride

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
DNA/RNA Synthesis

>  <Form> (1,982)
hydrochloride 

>  <CAS> (1,982)
69-74-9

>  <URL> (1,982)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/09292410502D

 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
    4.8497    2.1000    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    0.0000    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
    8.4870    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
    9.6995    2.1000    0.0000 O   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 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
  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,983)
1987

>  <Formula> (1,983)
C10H20O

>  <MolWeight> (1,983)
156.2652

>  <Cat> (1,983)
S5584

>  <Name> (1,983)
Citronellol

>  <Synonyms> (1,983)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,983)
Others

>  <Form> (1,983)
free base

>  <CAS> (1,983)
106-22-9

>  <URL> (1,983)
http://selleckchem.com/products/citronellol.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,984)
1988

>  <Formula> (1,984)
C9H8O3

>  <MolWeight> (1,984)
164.15802

>  <Cat> (1,984)
S5586

>  <Name> (1,984)
3-Hydroxycinnamic acid

>  <Synonyms> (1,984)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (1,984)
Others

>  <Form> (1,984)
free base

>  <CAS> (1,984)
14755-02-3

>  <URL> (1,984)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5588 Creatine.cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   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
    1.2124    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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
    6.0622    1.4000    0.0000 O   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
  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,985)
1989

>  <Formula> (1,985)
C4H9N3O2

>  <MolWeight> (1,985)
131.13316

>  <Cat> (1,985)
S5588

>  <Name> (1,985)
Creatine

>  <Synonyms> (1,985)
Methylguanidoacetic acid

>  <Target> (1,985)
Others

>  <Form> (1,985)
free base

>  <CAS> (1,985)
57-00-1

>  <URL> (1,985)
http://selleckchem.com/products/creatine.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  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 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
1990

>  <Formula> (1,986)
C10H18O

>  <MolWeight> (1,986)
154.24932

>  <Cat> (1,986)
S5594

>  <Name> (1,986)
¦Á-Terpineol

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
Others

>  <Form> (1,986)
free base

>  <CAS> (1,986)
10482-56-1

>  <URL> (1,986)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/09292410502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    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  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  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
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,987)
1991

>  <Formula> (1,987)
C10H16

>  <MolWeight> (1,987)
136.23404

>  <Cat> (1,987)
S5595

>  <Name> (1,987)
3-Carene

>  <Synonyms> (1,987)
Carene, Delta-3-Carene

>  <Target> (1,987)
Others

>  <Form> (1,987)
free base

>  <CAS> (1,987)
13466-78-9

>  <URL> (1,987)
http://selleckchem.com/products/3-carene.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/09292410502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  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  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,988)
1992

>  <Formula> (1,988)
C24H39NaO5

>  <MolWeight> (1,988)
430.55323

>  <Cat> (1,988)
S5599

>  <Name> (1,988)
Sodium cholate

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
Others

>  <Form> (1,988)
sodium salt

>  <CAS> (1,988)
361-09-1

>  <URL> (1,988)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5630 L-lysine.cdx
csChFnd80/09292410502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,989)
1993

>  <Formula> (1,989)
C6H14N2O2

>  <MolWeight> (1,989)
146.18756

>  <Cat> (1,989)
S5630

>  <Name> (1,989)
L-lysine

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
Others

>  <Form> (1,989)
free base

>  <CAS> (1,989)
56-87-1

>  <URL> (1,989)
http://selleckchem.com/products/l-proline.html

$$$$
S5631 L-Alanine.cdx
csChFnd80/09292410502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2138    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4275    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.4998    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1994

>  <Formula> (1,990)
C3H7NO2

>  <MolWeight> (1,990)
89.09318

>  <Cat> (1,990)
S5631

>  <Name> (1,990)
L-Alanine

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
Others

>  <Form> (1,990)
free base

>  <CAS> (1,990)
 56-41-7

>  <URL> (1,990)
http://selleckchem.com/products/l-alanine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/09292410502D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   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
    1.2152    3.4998    0.0000 N   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
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,991)
1995

>  <Formula> (1,991)
C6H14N4O2

>  <MolWeight> (1,991)
174.20096

>  <Cat> (1,991)
S5634

>  <Name> (1,991)
L-arginine

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Others

>  <Form> (1,991)
free base

>  <CAS> (1,991)
74-79-3

>  <URL> (1,991)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/09292410502D

  7  6  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
    2.4249    0.0000    0.0000 N   0  0  0  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
    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 S   0  0  0  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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1996

>  <Formula> (1,992)
C3H7NO2S

>  <MolWeight> (1,992)
121.15818

>  <Cat> (1,992)
S5635

>  <Name> (1,992)
L-cysteine

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
Others

>  <Form> (1,992)
free base

>  <CAS> (1,992)
 52-90-4

>  <URL> (1,992)
http://selleckchem.com/products/l-cysteine.html

$$$$
UM-164.cdx
csChFnd80/09292410502D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 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
 30 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 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  7  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
1997

>  <Formula> (1,993)
C30H31F3N8O3S

>  <MolWeight> (1,993)
640.6791496

>  <Cat> (1,993)
S8706

>  <Name> (1,993)
UM-164

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
Src,p38 MAPK

>  <Form> (1,993)
free base

>  <CAS> (1,993)
903564-48-7

>  <URL> (1,993)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    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
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   15.7617    2.8000    0.0000 C   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
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   13.3368    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
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
1998

>  <Formula> (1,994)
C21H24O6

>  <MolWeight> (1,994)
372.41166

>  <Cat> (1,994)
S3917

>  <Name> (1,994)
Tetrahydrocurcumin

>  <Synonyms> (1,994)
Tetrahydrodiferuloylmethane

>  <Target> (1,994)
others

>  <CAS> (1,994)
36062-04-1

>  <URL> (1,994)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  4  7  2  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  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,995)
1999

>  <Formula> (1,995)
C20H18O6

>  <MolWeight> (1,995)
354.35332

>  <Cat> (1,995)
S3934

>  <Name> (1,995)
Acetyl Resveratrol

>  <Synonyms> (1,995)
N/A

>  <Target> (1,995)
Sirt12

>  <Form> (1,995)
free base

>  <CAS> (1,995)
42206-94-0

>  <URL> (1,995)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   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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  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
2000

>  <Formula> (1,996)
C16H16O3

>  <MolWeight> (1,996)
256.29644

>  <Cat> (1,996)
S3937

>  <Name> (1,996)
Pterostilbene

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
autophagy

>  <Form> (1,996)
free base

>  <CAS> (1,996)
537-42-8

>  <URL> (1,996)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,997)
2001

>  <Formula> (1,997)
C10H11N3O5S

>  <MolWeight> (1,997)
285.27644

>  <Cat> (1,997)
S3966

>  <Name> (1,997)
Nifuratel

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
Antibacterial

>  <Form> (1,997)
free base

>  <CAS> (1,997)
4936-47-4

>  <URL> (1,997)
http://selleckchem.com/products/.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/09292410502D

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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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>  <Mol_ID> (1,998)
2002

>  <Formula> (1,998)
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>  <MolWeight> (1,998)
172.20492

>  <Cat> (1,998)
S4998

>  <Name> (1,998)
2-Aminobenzenesulfonamide

>  <Synonyms> (1,998)
Orthanilamide

>  <Target> (1,998)
DHPS

>  <CAS> (1,998)
3306-62-5

>  <URL> (1,998)
http://selleckchem.com/products/.html

$$$$
S5102 Stachyose.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (1,999)
2003

>  <Formula> (1,999)
C24H50O25

>  <MolWeight> (1,999)
738.6388

>  <Cat> (1,999)
S5102

>  <Name> (1,999)
Stachyose

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
others

>  <Form> (1,999)
free base

>  <CAS> (1,999)
10094-58-3

>  <URL> (1,999)
http://selleckchem.com/products/.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,000)
2004

>  <Formula> (2,000)
C22H23ClN4O7S

>  <MolWeight> (2,000)
522.95862

>  <Cat> (2,000)
S5240

>  <Name> (2,000)
lenvatinib Mesylate

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
VEGFR

>  <Form> (2,000)
Mesylate

>  <CAS> (2,000)
 857890-39-2

>  <URL> (2,000)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/09292410502D

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   12.0909    8.3352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2072   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   10.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    0.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    6.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    6.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    9.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837   10.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0550    9.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6933   11.8801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622    8.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981   11.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861   12.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0909    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    8.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006   12.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   10.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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> (2,001)
2005

>  <Formula> (2,001)
C43H63NO11

>  <MolWeight> (2,001)
769.96042

>  <Cat> (2,001)
S5247

>  <Name> (2,001)
Selamectin

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
others

>  <Form> (2,001)
free base

>  <CAS> (2,001)
 220119-17-5

>  <URL> (2,001)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/09292410502D

 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> (2,002)
2006

>  <Formula> (2,002)
C19H26ClNO2

>  <MolWeight> (2,002)
335.86824

>  <Cat> (2,002)
S5267

>  <Name> (2,002)
Nylidrin Hydrochloride

>  <Synonyms> (2,002)
Buphenine hydrochloride

>  <Target> (2,002)
¦Â-adrenergic receptor

>  <Form> (2,002)
hydrochloride 

>  <CAS> (2,002)
849-55-8

>  <URL> (2,002)
http://selleckchem.com/products/.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/09292410502D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  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
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  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  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
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
2007

>  <Formula> (2,003)
C22H28FN4O6P

>  <MolWeight> (2,003)
494.4530842

>  <Cat> (2,003)
S5272

>  <Name> (2,003)
Toceranib phosphate

>  <Synonyms> (2,003)
SU11654

>  <Target> (2,003)
PDGFR¦Â

>  <Form> (2,003)
phosphate 

>  <CAS> (2,003)
874819-74-6

>  <URL> (2,003)
http://selleckchem.com/products/.html

$$$$
S5351 Cefmetazole sodium.cdx
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.7133    4.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1181    4.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7133    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353    5.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    3.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    5.1413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    2.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885    6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5513    4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0916    2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5513    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    3.4339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7638    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5473    0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1224    0.2316    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1449    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9762    3.0340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1886    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4722    2.9054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7096    0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4121    1.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7558    5.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    0.2383    0.0000 Na  0  3  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 31  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  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
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  3  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,004)
2008

>  <Formula> (2,004)
C15H16N7NaO5S3

>  <MolWeight> (2,004)
493.51621

>  <Cat> (2,004)
S5351

>  <Name> (2,004)
Cefmetazole sodium

>  <Synonyms> (2,004)
Sodium cefmetazole

>  <Target> (2,004)
others

>  <Form> (2,004)
sodium salt

>  <CAS> (2,004)
56796-39-5

>  <URL> (2,004)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/09292410502D

 35 36  0  0  0  0  0  0  0  0999 V2000
    9.8057   12.6414    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2289    9.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   10.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6387    9.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700    8.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    7.7262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    8.4219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8318    8.3858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8175    9.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   11.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   12.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197   12.6358    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8276   10.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0636    9.8800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4240   11.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998   12.2723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4959   11.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5504   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2760   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3861   12.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    8.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    7.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    0.7001    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    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    7.0170    0.0000 H   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  9 13  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
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  6  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
  8 24  1  6  0  0  0
  7 35  1  1  0  0  0
M  END
>  <Mol_ID> (2,005)
2009

>  <Formula> (2,005)
C16H20N7NaO7S3

>  <MolWeight> (2,005)
541.55747

>  <Cat> (2,005)
S5352

>  <Name> (2,005)
Cefminox Sodium

>  <Synonyms> (2,005)
Meicelin, MT-141

>  <Target> (2,005)
Anti-infection

>  <Form> (2,005)
sodium salt

>  <CAS> (2,005)
75498-96-3 

>  <URL> (2,005)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.8548    2.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0702    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    4.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0614    4.8959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    4.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105    2.8118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9216    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    7.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1340    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9244    0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    4.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    7.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4136    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2770    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    5.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3483    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6458    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5459    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  1  0  0  0  0
  8 14  2  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  0  0  0  0
 17 21  2  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  2  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 32 33  2  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,006)
2010

>  <Formula> (2,006)
C19H17N5O7S3

>  <MolWeight> (2,006)
523.56258

>  <Cat> (2,006)
S5356

>  <Name> (2,006)
Ceftiofur

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
Anti-infection

>  <Form> (2,006)
free base

>  <CAS> (2,006)
80370-57-6 

>  <URL> (2,006)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    4.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1213    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    3.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    5.6231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    2.8319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5181    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6929    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    6.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815    6.0127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2178    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9615    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    6.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3168    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6930    9.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    4.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    2.7866    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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  6  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 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 11  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 18  1  0  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,007)
2011

>  <Formula> (2,007)
C22H28F2O5

>  <MolWeight> (2,007)
410.4515264

>  <Cat> (2,007)
S5360

>  <Name> (2,007)
Diflorasone

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Glucocorticoid receptor

>  <Form> (2,007)
free base

>  <CAS> (2,007)
2557-49-5

>  <URL> (2,007)
http://selleckchem.com/products/.html

$$$$
S5361 Bendazac.cdx
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3966    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    3.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    4.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4743    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9678    8.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    9.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.0156    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  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  7  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  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  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
2012

>  <Formula> (2,008)
C16H14N2O3

>  <MolWeight> (2,008)
282.29396

>  <Cat> (2,008)
S5361

>  <Name> (2,008)
Bendazac

>  <Synonyms> (2,008)
bendazolic acid, AF-983

>  <Target> (2,008)
Immunology & Inflammation related

>  <Form> (2,008)
free base

>  <CAS> (2,008)
20187-55-7

>  <URL> (2,008)
http://selleckchem.com/products/bendazac.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    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
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
2013

>  <Formula> (2,009)
C14H19NO

>  <MolWeight> (2,009)
217.30676

>  <Cat> (2,009)
S5369

>  <Name> (2,009)
Ethoxyquin

>  <Form> (2,009)
free base

>  <CAS> (2,009)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    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  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 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  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,010)
2014

>  <Formula> (2,010)
C23H28O8

>  <MolWeight> (2,010)
432.46362

>  <Cat> (2,010)
S5373

>  <Name> (2,010)
Pseudolaric Acid B

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
p38

>  <Form> (2,010)
S5369

>  <CAS> (2,010)
82508-31-4 

>  <URL> (2,010)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,011)
2015

>  <Formula> (2,011)
C10H12O3

>  <MolWeight> (2,011)
180.20048

>  <Cat> (2,011)
S5405

>  <Name> (2,011)
Propylparaben

>  <Synonyms> (2,011)
4-Hydroxybenzoes?urepropylester

>  <Target> (2,011)
others

>  <CAS> (2,011)
94-13-3

>  <URL> (2,011)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/09292410502D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.2742    3.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5548    3.0207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2269    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0537    1.3205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    5.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9759    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1000    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146    3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    3.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8268    3.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6146    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097    3.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    2.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1612    4.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3305    1.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0888    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2371    5.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6080    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    1.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311    1.6576    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
  2 41  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 25 22  1  6  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 34  1  0  0  0  0
 32 42  1  6  0  0  0
 33 38  2  0  0  0  0
 33 37  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,012)
2016

>  <Formula> (2,012)
C25H30N4O9S2

>  <MolWeight> (2,012)
594.6571

>  <Cat> (2,012)
S5411

>  <Name> (2,012)
Sultamicillin

>  <Form> (2,012)
free base

>  <CAS> (2,012)
76497-13-7

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2583    3.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    3.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8264    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.4068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4188    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.4016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3202    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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  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
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,013)
2017

>  <Formula> (2,013)
C15H17NaO3

>  <MolWeight> (2,013)
268.28345

>  <Cat> (2,013)
S5412

>  <Name> (2,013)
Loxoprofen sodium

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
Immunology

>  <Form> (2,013)
sodium salt 

>  <CAS> (2,013)
80382-23-6

>  <URL> (2,013)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/09292410502D

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 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,017)
2021

>  <Formula> (2,017)
C27H36F2O5

>  <MolWeight> (2,017)
478.5685464

>  <Cat> (2,017)
S5414

>  <Name> (2,017)
Diflucortolone valerate

>  <Target> (2,017)
Others

>  <Form> (2,017)
free base

>  <CAS> (2,017)
59198-70-8

>  <URL> (2,017)
http://selleckchem.com/products/diflucortolone-valerate.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/09292410502D

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 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
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M  END
>  <Mol_ID> (2,018)
2022

>  <Formula> (2,018)
C42H68O13

>  <MolWeight> (2,018)
780.98152

>  <Cat> (2,018)
S5466

>  <Name> (2,018)
Saikosaponin A

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
NF-¦ÊB

>  <Form> (2,018)
free base

>  <CAS> (2,018)
20736-09-8

>  <URL> (2,018)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0620    2.7999    0.0000 C   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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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (2,019)
2023

>  <Formula> (2,019)
C10H7N3O4S

>  <MolWeight> (2,019)
265.24528

>  <Cat> (2,019)
S5394

>  <Name> (2,019)
 Tizoxanide

>  <Target> (2,019)
HCV Protease

>  <Form> (2,019)
free base

>  <CAS> (2,019)
173903-47-4

>  <URL> (2,019)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/09292410502D

 38 38  0  0  0  0  0  0  0  0999 V2000
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  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (2,020)
2024

>  <Formula> (2,020)
C25H34N4O9

>  <MolWeight> (2,020)
534.55886

>  <Cat> (2,020)
S5647

>  <Name> (2,020)
Emedastine Difumarate

>  <Synonyms> (2,020)
Rapimine, Emedastine fumarate

>  <Target> (2,020)
Histamine Receptor

>  <CAS> (2,020)
87233-62-3

>  <URL> (2,020)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/09292410502D

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    7.2746    2.8000    0.0000 O   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
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    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
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 S   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.5124    0.0000 O   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
    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
   12.1244    4.2000    0.0000 H   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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
 10 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  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2025

>  <Formula> (2,021)
C17H14N2O6S

>  <MolWeight> (2,021)
374.36786

>  <Cat> (2,021)
S5648

>  <Name> (2,021)
 Iguratimod

>  <Synonyms> (2,021)
T-614

>  <Target> (2,021)
Immunology & Inflammation related

>  <Form> (2,021)
free base

>  <CAS> (2,021)
123663-49-0

>  <URL> (2,021)
http://selleckchem.com/products/iguratimod.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/09292410502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982    0.8833    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
  3  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
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2026

>  <Formula> (2,022)
C13H21NO3

>  <MolWeight> (2,022)
239.31074

>  <Cat> (2,022)
S5494

>  <Name> (2,022)
Salbutamol

>  <Synonyms> (2,022)
Albuterol; AH-3365

>  <Target> (2,022)
¦Â-adrenergic receptor

>  <Form> (2,022)
free base

>  <CAS> (2,022)
18559-94-9

>  <URL> (2,022)
http://selleckchem.com/products/.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/09292410502D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    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
    4.8497    4.2000    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
    4.8497    2.8000    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   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    2.8000    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
    6.0622    2.1000    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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    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
    1.2124    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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   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
   10.9119    0.7000    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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   11.2739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2 10  2  0  0  0  0
 11  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  2  0  0  0  0
 12  5  1  0  0  0  0
  6 14  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
  9 13  2  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 19 12  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 18  2  0  0  0  0
 25 22  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2027

>  <Formula> (2,023)
C20H24Cl3N3O

>  <MolWeight> (2,023)
428.78306

>  <Cat> (2,023)
S5500

>  <Name> (2,023)
Amodiaquine hydrochloride

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
HnMT

>  <Form> (2,023)
dihydrochloride 

>  <CAS> (2,023)
69-44-3

>  <URL> (2,023)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.3139    4.1415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3139    2.7574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501    4.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1057    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6342    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    4.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9187    2.7893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0897    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    4.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    3.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    1.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    4.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    7.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    9.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    1.3784    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 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3 23  1  6  0  0  0
  3 24  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  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
 18 19  1  0  0  0  0
 19 20  2  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
 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> (2,024)
2028

>  <Formula> (2,024)
C23H32O6

>  <MolWeight> (2,024)
404.49658

>  <Cat> (2,024)
S5501

>  <Name> (2,024)
Hydrocortisone acetate

>  <Synonyms> (2,024)
Hydrocortisone 21-acetate

>  <Target> (2,024)
Glucocorticoid receptor

>  <Form> (2,024)
free base

>  <CAS> (2,024)
18325

>  <URL> (2,024)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/09292410502D

 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> (2,025)
2029

>  <Formula> (2,025)
C7H5N3O2

>  <MolWeight> (2,025)
163.1335

>  <Cat> (2,025)
S5542

>  <Name> (2,025)
7-Nitroindazole

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
neuronal?nitric oxide synthase

>  <Form> (2,025)
free base

>  <CAS> (2,025)
2942-42-9

>  <URL> (2,025)
http://selleckchem.com/products/.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/09292410502D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0681    8.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8559   10.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803   10.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8559    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   12.6156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0476   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048   10.5129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4993    8.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,026)
2030

>  <Formula> (2,026)
C41H67NO15

>  <MolWeight> (2,026)
813.96838

>  <Cat> (2,026)
S5560

>  <Name> (2,026)
Midecamycin

>  <Form> (2,026)
free base

>  <CAS> (2,026)
35457-80-8

$$$$
S5621 Cilastatin.cdx
csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.2000    6.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,027)
2031

>  <Formula> (2,027)
C16H26N2O5S

>  <MolWeight> (2,027)
358.45304

>  <Cat> (2,027)
S5621

>  <Name> (2,027)
Cilastatin

>  <Form> (2,027)
free base

>  <CAS> (2,027)
82009-34-5

$$$$
S5623 Bedaquiline.cdx
csChFnd80/09292410502D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,028)
2032

>  <Formula> (2,028)
C32H31BrN2O2

>  <MolWeight> (2,028)
555.50474

>  <Cat> (2,028)
S5623

>  <Name> (2,028)
Bedaquiline

>  <Synonyms> (2,028)
TMC207; R207910

>  <Target> (2,028)
tuberculosis

>  <Form> (2,028)
free base

>  <CAS> (2,028)
843663-66-1

>  <URL> (2,028)
http://selleckchem.com/products/.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/09292410502D

 18 16  0  0  0  0  0  0  0  0999 V2000
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A   18
2-7
M  END
>  <Mol_ID> (2,029)
2033

>  <Formula> (2,029)
C15H26ClNR

>  <MolWeight> (2,029)
255.82664

>  <Cat> (2,029)
S5626

>  <Name> (2,029)
Benzalkonium chloride

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Immunology & Inflammation related

>  <Form> (2,029)
free base

>  <CAS> (2,029)
63449-41-2

>  <URL> (2,029)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,030)
2034

>  <Formula> (2,030)
C30H34N8O3

>  <MolWeight> (2,030)
554.64276

>  <Cat> (2,030)
S8724

>  <Name> (2,030)
Lazertinib (YH25448,GNS-1480)

>  <Form> (2,030)
free base

>  <CAS> (2,030)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,031)
2035

>  <Formula> (2,031)
C25H23N8NaO7S2

>  <MolWeight> (2,031)
634.61929

>  <Cat> (2,031)
S5353

>  <Name> (2,031)
Cefpiramide sodium

>  <CAS> (2,031)
74849-93-7 

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,032)
2036

>  <Formula> (2,032)
C20H18N6Na2O9S

>  <MolWeight> (2,032)
564.43626

>  <Cat> (2,032)
S4986

>  <Name> (2,032)
Latamoxef sodium

>  <Synonyms> (2,032)
Moxalactam sodium salt

>  <Target> (2,032)
Antibacterial

>  <CAS> (2,032)
64953-12-4

>  <URL> (2,032)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/09292410502D

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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
2037

>  <Formula> (2,033)
C9H12N5NaO4

>  <MolWeight> (2,033)
277.21245

>  <Cat> (2,033)
S5065

>  <Name> (2,033)
Ganciclovir sodium

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
others

>  <CAS> (2,033)
107910-75-8

>  <URL> (2,033)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
2038

>  <Formula> (2,034)
C9H10O5

>  <MolWeight> (2,034)
198.1727

>  <Cat> (2,034)
S5550

>  <Name> (2,034)
Ethyl gallate

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
NF-¦ÊB

>  <CAS> (2,034)
831-61-8

>  <URL> (2,034)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    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
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    9.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
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  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
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 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,035)
2039

>  <Formula> (2,035)
C22H24N2O7S

>  <MolWeight> (2,035)
460.50016

>  <Cat> (2,035)
S8034

>  <Name> (2,035)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (2,035)
N/A

>  <Target> (2,035)
PDE

>  <Form> (2,035)
Free Base

>  <CAS> (2,035)
608141-41-9

>  <URL> (2,035)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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
    2.4249    3.5000    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 N   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
    0.0000    3.5000    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
    6.0622    5.6000    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
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    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
  5  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,036)
2040

>  <Formula> (2,036)
C21H20ClF2N3O3

>  <MolWeight> (2,036)
435.8516064

>  <Cat> (2,036)
S5041

>  <Name> (2,036)
Difloxacin hydrochloride

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
Anti-infection

>  <Form> (2,036)
hydrochloride 

>  <CAS> (2,036)
91296-86-5

>  <URL> (2,036)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
    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
    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  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
  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
2041

>  <Formula> (2,037)
C12H14O3

>  <MolWeight> (2,037)
206.23776

>  <Cat> (2,037)
S9350

>  <Name> (2,037)
Ethyl 4-Methoxycinnamate

>  <Form> (2,037)
free base

>  <CAS> (2,037)
24393-56-4

$$$$
S9354 Oxalic acid.cdx
csChFnd80/09292410502D

  6  5  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
    2.4249    1.4000    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
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   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  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,038)
2042

>  <Formula> (2,038)
C2H2O4

>  <MolWeight> (2,038)
90.03488

>  <Cat> (2,038)
S9354

>  <Name> (2,038)
Oxalic acid

>  <Form> (2,038)
free base

>  <CAS> (2,038)
144-62-7

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    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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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,039)
2043

>  <Formula> (2,039)
C8H6N2O

>  <MolWeight> (2,039)
146.14604

>  <Cat> (2,039)
S9360

>  <Name> (2,039)
4-Hydroxyquinazoline

>  <Form> (2,039)
free base

>  <CAS> (2,039)
491-36-1

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   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
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    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
  4  8  2  0  0  0  0
  5  9  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  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,040)
2044

>  <Formula> (2,040)
C9H6O3

>  <MolWeight> (2,040)
162.14214

>  <Cat> (2,040)
S9364

>  <Name> (2,040)
6-Hydroxycoumarin

>  <Form> (2,040)
free base

>  <CAS> (2,040)
6093-68-1

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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
  2  8  1  0  0  0  0
  7  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2045

>  <Formula> (2,041)
C10H14N5O7P

>  <MolWeight> (2,041)
347.221221

>  <Cat> (2,041)
S9366

>  <Name> (2,041)
5'-Adenylic acid

>  <Form> (2,041)
free base

>  <CAS> (2,041)
61-19-8

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/09292410502D

 11 11  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
    3.6373    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
    4.8497    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
    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
    6.0622    2.1000    0.0000 C   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2046

>  <Formula> (2,042)
C8H8O3

>  <MolWeight> (2,042)
152.14732

>  <Cat> (2,042)
S9374

>  <Name> (2,042)
2',5'-Dihydroxyacetophenone

>  <CAS> (2,042)
490-78-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    1.4000    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
    3.6373    4.2000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    1.2124    0.0000    0.0000 O   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
    0.0000    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
    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
    7.2746    6.3000    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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  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  2  0  0  0  0
  7 11  2  0  0  0  0
  9 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  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2047

>  <Formula> (2,043)
C15H10O4

>  <MolWeight> (2,043)
254.2375

>  <Cat> (2,043)
S9378

>  <Name> (2,043)
4',5-Dihydroxyflavone

>  <Form> (2,043)
free base

>  <CAS> (2,043)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  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
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 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 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2048

>  <Formula> (2,044)
C15H24N2O2

>  <MolWeight> (2,044)
264.36326

>  <Cat> (2,044)
S9384

>  <Name> (2,044)
Sophocarpine Monohydrate

>  <Form> (2,044)
free base

>  <CAS> (2,044)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    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 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  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  9  2  0  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
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  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
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
2050

>  <Formula> (2,045)
C16H12O5

>  <MolWeight> (2,045)
284.26348

>  <Cat> (2,045)
S9387

>  <Name> (2,045)
Maackiain

>  <CAS> (2,045)
19908-48-6

$$$$
S9397 Alliin.cdx
csChFnd80/09292410502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
2051

>  <Formula> (2,046)
C6H11NO3S

>  <MolWeight> (2,046)
177.22144

>  <Cat> (2,046)
S9397

>  <Name> (2,046)
Alliin

>  <CAS> (2,046)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/09292410502D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,047)
2052

>  <Formula> (2,047)
C41H32O26

>  <MolWeight> (2,047)
940.67718

>  <Cat> (2,047)
S9399

>  <Name> (2,047)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (2,047)
free base

>  <CAS> (2,047)
14937-32-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,048)
2053

>  <Formula> (2,048)
C22H28N2O4

>  <MolWeight> (2,048)
384.46872

>  <Cat> (2,048)
S9400

>  <Name> (2,048)
Rhynchophylline

>  <Form> (2,048)
free base

>  <CAS> (2,048)
76-66-4

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/09292410502D

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S9405 Sesamoside.cdx
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S9406 Sauchinone.cdx
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>  <Name> (2,052)
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115909-22-3

$$$$
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csChFnd80/09292410502D

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17086-76-9

$$$$
S9416 Triptonide.cdx
csChFnd80/09292410502D

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>  <CAS> (2,057)
38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/09292410502D

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>  <MolWeight> (2,058)
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>  <Cat> (2,058)
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free base

>  <CAS> (2,058)
17680-84-1

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/09292410502D

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2064

>  <Formula> (2,059)
C20H20O8

>  <MolWeight> (2,059)
388.368

>  <Cat> (2,059)
S9421

>  <Name> (2,059)
Demethylnobiletin

>  <Form> (2,059)
free base

>  <CAS> (2,059)
2174-59-6

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/09292410502D

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>  <Cat> (2,060)
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>  <Name> (2,060)
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>  <Form> (2,060)
free base

>  <CAS> (2,060)
6807-83-6

$$$$
S9427 Tabersonine.cdx
csChFnd80/09292410502D

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 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (2,065)
2070

>  <Formula> (2,065)
C19H30O4

>  <MolWeight> (2,065)
322.4391

>  <Cat> (2,065)
S9434

>  <Name> (2,065)
Gingerol

>  <Form> (2,065)
free base

>  <CAS> (2,065)
23513-08-8

$$$$
S9437 Echinatin.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,066)
2071

>  <Formula> (2,066)
C16H14O4

>  <MolWeight> (2,066)
270.27996

>  <Cat> (2,066)
S9437

>  <Name> (2,066)
Echinatin

>  <Form> (2,066)
free base

>  <CAS> (2,066)
34221-41-5

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 19 21  1  0  0  0  0
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  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,067)
2072

>  <Formula> (2,067)
C20H30O2

>  <MolWeight> (2,067)
302.451

>  <Cat> (2,067)
S9439

>  <Name> (2,067)
Kaurenoic acid

>  <CAS> (2,067)
6730-83-2

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1001    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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 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
2073

>  <Formula> (2,068)
C15H12O5

>  <MolWeight> (2,068)
272.25278

>  <Cat> (2,068)
S9440

>  <Name> (2,068)
Naringenin chalcone

>  <Form> (2,068)
free base

>  <CAS> (2,068)
73692-50-9

$$$$
S9443 Schisantherin B.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8176    5.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    5.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    7.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3542    5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    7.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    8.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    8.2349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6238    5.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
2074

>  <Formula> (2,069)
C28H34O9

>  <MolWeight> (2,069)
514.56416

>  <Cat> (2,069)
S9443

>  <Name> (2,069)
Schisantherin B

>  <Form> (2,069)
free base

>  <CAS> (2,069)
58546-55-7

$$$$

csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,070)
2075

>  <Formula> (2,070)
C11H12O3

>  <MolWeight> (2,070)
192.21118

>  <Cat> (2,070)
S5834

>  <Name> (2,070)
p-Coumaric acid ethyl ester

>  <Synonyms> (2,070)
N/A

>  <Target> (2,070)
Immunology & Inflamm

>  <Form> (2,070)
ethyl ester

>  <CAS> (2,070)
7362-39-2

>  <URL> (2,070)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    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
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   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  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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  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
M  END
>  <Mol_ID> (2,071)
2076

>  <Formula> (2,071)
C9H12O2

>  <MolWeight> (2,071)
152.19038

>  <Cat> (2,071)
S5835

>  <Name> (2,071)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
Others

>  <Form> (2,071)
Free Base

>  <CAS> (2,071)
10210-17-0

>  <URL> (2,071)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    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  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
2077

>  <Formula> (2,072)
C10H14N4O2

>  <MolWeight> (2,072)
222.24376

>  <Cat> (2,072)
S5836

>  <Name> (2,072)
IBMX

>  <Synonyms> (2,072)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,072)
PDE

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
28822-58-4

>  <URL> (2,072)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 C   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
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (2,073)
2078

>  <Formula> (2,073)
C8H18N4O2

>  <MolWeight> (2,073)
202.25412

>  <Cat> (2,073)
S5838

>  <Name> (2,073)
SDMA

>  <Synonyms> (2,073)
symmetric dimethylarginine

>  <Target> (2,073)
Others

>  <Form> (2,073)
Free Base

>  <CAS> (2,073)
30344-00-4

>  <URL> (2,073)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,074)
2079

>  <Formula> (2,074)
C10H12N2O3

>  <MolWeight> (2,074)
208.21388

>  <Cat> (2,074)
S5839

>  <Name> (2,074)
L-Kynurenine

>  <Synonyms> (2,074)
(S)-Kynurenine

>  <Target> (2,074)
Others

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
2922-83-0

>  <URL> (2,074)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/09292410502D

 16 17  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
    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 O   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
    1.2124    2.8000    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
    8.4871    2.8000    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
    9.6995    0.7000    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
    7.2746    0.7000    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
  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
  4  9  2  0  0  0  0
  1 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 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
M  END
>  <Mol_ID> (2,075)
2080

>  <Formula> (2,075)
C15H12O

>  <MolWeight> (2,075)
208.25518

>  <Cat> (2,075)
S5845

>  <Name> (2,075)
Chalcone

>  <Synonyms> (2,075)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,075)
Others

>  <Form> (2,075)
Free Base

>  <CAS> (2,075)
94-41-7

>  <URL> (2,075)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    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    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
    4.8497    2.1000    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
    8.4870    4.2000    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
    3.6373    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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  2  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
 10 12  1  0  0  0  0
 11 13  2  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  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
2081

>  <Formula> (2,076)
C16H14O2

>  <MolWeight> (2,076)
238.28116

>  <Cat> (2,076)
S5851

>  <Name> (2,076)
4'-Methoxychalcone

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Others

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
959-23-9

>  <URL> (2,076)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    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  2  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  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 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  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
2082

>  <Formula> (2,077)
C13H13N3O4

>  <MolWeight> (2,077)
275.26002

>  <Cat> (2,077)
S5863

>  <Name> (2,077)
Metronidazole Benzoate

>  <Synonyms> (2,077)
Benzoyl metronidazole

>  <Target> (2,077)
Anti-infection

>  <Form> (2,077)
Benzoate

>  <CAS> (2,077)
13182-89-3

>  <URL> (2,077)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/09292410502D

 30 24  0  0  0  0  0  0  0  0999 V2000
   16.9254    3.6507    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0557    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   15.3183    0.0107    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.7100    3.0423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0473    0.1050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9224    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    3.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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57644-54-9

$$$$

csChFnd80/09292410502D

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>  <Name> (2,079)
Bendazac L-lysine

>  <Form> (2,079)
Free Base

>  <CAS> (2,079)
81919-14-4

$$$$

csChFnd80/09292410502D

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>  <Name> (2,080)
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>  <Form> (2,080)
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>  <CAS> (2,080)
53-06-5

$$$$

csChFnd80/09292410502D

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$$$$

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,083)
2088

>  <Formula> (2,083)
C16H15N3O3

>  <MolWeight> (2,083)
297.3086

>  <Cat> (2,083)
S5903

>  <Name> (2,083)
JANEX-1

>  <Synonyms> (2,083)
WHI-P131

>  <Target> (2,083)
JAK

>  <Form> (2,083)
Free Base

>  <CAS> (2,083)
202475-60-3

>  <URL> (2,083)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,084)
2089

>  <Formula> (2,084)
C16H13Br2N3O3

>  <MolWeight> (2,084)
455.10072

>  <Cat> (2,084)
S5904

>  <Name> (2,084)
WHI-P97

>  <Synonyms> (2,084)
N/A

>  <Target> (2,084)
JAK

>  <Form> (2,084)
Free Base

>  <CAS> (2,084)
211555-05-4

>  <URL> (2,084)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
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 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,085)
2090

>  <Formula> (2,085)
C8H16N2O4

>  <MolWeight> (2,085)
204.22364

>  <Cat> (2,085)
S5905

>  <Name> (2,085)
Suberohydroxamic acid

>  <Synonyms> (2,085)
suberic bishydroxamic acid

>  <Target> (2,085)
HDAC

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
38937-66-5

>  <URL> (2,085)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
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  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
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 14  4  1  0  0  0  0
  4  6  1  0  0  0  0
 25  6  2  0  0  0  0
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 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
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 21 16  1  0  0  0  0
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 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
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M  END
>  <Mol_ID> (2,086)
2091

>  <Formula> (2,086)
C23H20F2N2O4

>  <MolWeight> (2,086)
426.4127064

>  <Cat> (2,086)
S5908

>  <Name> (2,086)
Garenoxacin

>  <Synonyms> (2,086)
T-3811ME, BMS-284756

>  <Target> (2,086)
Anti-infection

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
194804-75-6

>  <URL> (2,086)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   14.3023    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4349    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,087)
2092

>  <Formula> (2,087)
C19H25N7O2

>  <MolWeight> (2,087)
383.4475

>  <Cat> (2,087)
S5909

>  <Name> (2,087)
Anagliptin

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
DPP-4

>  <Form> (2,087)
Free Base

>  <CAS> (2,087)
739366-20-2

>  <URL> (2,087)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,088)
2093

>  <Formula> (2,088)
C21H16N2O2S

>  <MolWeight> (2,088)
360.42894

>  <Cat> (2,088)
S5913

>  <Name> (2,088)
Cambinol

>  <Synonyms> (2,088)
N/A

>  <Target> (2,088)
TNF-alpha

>  <Form> (2,088)
Free Base

>  <CAS> (2,088)
14513-15-6

>  <URL> (2,088)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,089)
2094

>  <Formula> (2,089)
C22H23N5O2

>  <MolWeight> (2,089)
389.45032

>  <Cat> (2,089)
S5917

>  <Name> (2,089)
Solcitinib

>  <Synonyms> (2,089)
GLPG0778, GSK2586184

>  <Target> (2,089)
JAK

>  <Form> (2,089)
Free Base

>  <CAS> (2,089)
1206163-45-2

>  <URL> (2,089)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/09292410502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,090)
2095

>  <Formula> (2,090)
C22H15FN4O2S

>  <MolWeight> (2,090)
418.4435032

>  <Cat> (2,090)
S5918

>  <Name> (2,090)
CAY10602

>  <Synonyms> (2,090)
N/A

>  <Target> (2,090)
Sirtuin

>  <Form> (2,090)
Free Base

>  <CAS> (2,090)
374922-43-7

>  <URL> (2,090)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/09292410502D

 26 24  0  0  0  0  0  0  0  0999 V2000
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A   26
0.5H2O
M  END
>  <Mol_ID> (2,091)
2096

>  <Formula> (2,091)
C17H28Cl3N5R

>  <MolWeight> (2,091)
408.79672

>  <Cat> (2,091)
S5924

>  <Name> (2,091)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (2,091)
OPB-2045, OPB-2045G

>  <Target> (2,091)
Anti-infection

>  <Form> (2,091)
Hydrochloride semihydrate

>  <CAS> (2,091)
218282-71-4

>  <URL> (2,091)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/09292410502D

 29 30  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 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
2097

>  <Formula> (2,092)
C21H27ClN2O5

>  <MolWeight> (2,092)
422.90248

>  <Cat> (2,092)
S5925

>  <Name> (2,092)
Olodaterol hydrochloride

>  <Synonyms> (2,092)
BI-1744 HCl

>  <Target> (2,092)
Adrenergic Receptor

>  <Form> (2,092)
hydrochloride

>  <CAS> (2,092)
869477-96-3

>  <URL> (2,092)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/09292410502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  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
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,093)
2098

>  <Formula> (2,093)
C17H27Cl2NO

>  <MolWeight> (2,093)
332.30838

>  <Cat> (2,093)
S5926

>  <Name> (2,093)
Pitolisant hydrochloride

>  <Synonyms> (2,093)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,093)
Histamine Receptor

>  <Form> (2,093)
hydrochloride

>  <CAS> (2,093)
903576-44-3

>  <URL> (2,093)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/09292410502D

 17 17  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
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    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
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
M  END
>  <Mol_ID> (2,094)
2099

>  <Formula> (2,094)
C11H16ClN5

>  <MolWeight> (2,094)
253.73124

>  <Cat> (2,094)
S5927

>  <Name> (2,094)
Proguanil

>  <Synonyms> (2,094)
chlorguanide, chloroguanide

>  <Target> (2,094)
Anti-infection

>  <Form> (2,094)
Free Base

>  <CAS> (2,094)
500-92-5

>  <URL> (2,094)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,095)
2100

>  <Formula> (2,095)
C15H22O

>  <MolWeight> (2,095)
218.33458

>  <Cat> (2,095)
S5928

>  <Name> (2,095)
Zerumbone

>  <Synonyms> (2,095)
N/A

>  <Target> (2,095)
Others

>  <Form> (2,095)
Free Base

>  <CAS> (2,095)
471-05-6

>  <URL> (2,095)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/09292410502D

 17 16  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
    3.6373    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
    1.2124    1.4000    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
    6.0622    1.4000    0.0000 O   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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
    8.4871    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
    2.4249    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  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
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 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> (2,096)
2101

>  <Formula> (2,096)
C13H22O4

>  <MolWeight> (2,096)
242.31138

>  <Cat> (2,096)
S5929

>  <Name> (2,096)
4-Octyl Itaconate

>  <Synonyms> (2,096)
N/A

>  <Target> (2,096)
Nrf2

>  <Form> (2,096)
Free Base

>  <CAS> (2,096)
3133-16-2

>  <URL> (2,096)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/09292410502D

 31 33  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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    3.6373    2.1000    0.0000 N   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  1  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    0.0000    0.0000 O   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
    3.6230    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    5.6209    0.0000 C   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
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.0960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9160    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7046    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3485    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7730    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160    4.9035    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
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  6  9  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 15  1  0  0  0  0
 10 15  2  0  0  0  0
  8 10  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
 17 22  1  0  0  0  0
 19 23  1  1  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
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 24  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 20 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,097)
2102

>  <Formula> (2,097)
C25H32N2O4

>  <MolWeight> (2,097)
424.53258

>  <Cat> (2,097)
S5935

>  <Name> (2,097)
Alvimopan

>  <Synonyms> (2,097)
LY 246736, ADL 8-2698

>  <Target> (2,097)
Opioid Receptor

>  <Form> (2,097)
Free Base

>  <CAS> (2,097)
156053-89-3

>  <URL> (2,097)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/09292410502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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C19H33NO2

>  <MolWeight> (2,098)
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>  <Cat> (2,098)
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>  <Name> (2,098)
Fingolimod

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Free Base

>  <CAS> (2,098)
162359-55-9

$$$$

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2104

>  <Formula> (2,099)
C25H21F3N6O3S

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542.5328496

>  <Cat> (2,099)
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>  <Name> (2,099)
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>  <Synonyms> (2,099)
N/A

>  <Target> (2,099)
Raf

>  <Form> (2,099)
Free Base

>  <CAS> (2,099)
1393466-87-9

>  <URL> (2,099)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,100)
2105

>  <Formula> (2,100)
C17H12F3NO4S

>  <MolWeight> (2,100)
383.3416896

>  <Cat> (2,100)
S8352

>  <Name> (2,100)
PT2385

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
HIF

>  <Form> (2,100)
Free Base

>  <CAS> (2,100)
1672665-49-4

>  <URL> (2,100)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,101)
2106

>  <Formula> (2,101)
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>  <MolWeight> (2,101)
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>  <Cat> (2,101)
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>  <Name> (2,101)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
Epigenetic Reader Do

>  <Form> (2,101)
Free Base

>  <CAS> (2,101)
18228-17-6

>  <URL> (2,101)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

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M  END
>  <Mol_ID> (2,102)
2107

>  <Formula> (2,102)
C23H14ClF3N6O

>  <MolWeight> (2,102)
482.8450696

>  <Cat> (2,102)
S8560

>  <Name> (2,102)
Seletalisib (UCB-5857)

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
PI3K

>  <Form> (2,102)
Free Base

>  <CAS> (2,102)
1362850-20-1

>  <URL> (2,102)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,103)
2108

>  <Formula> (2,103)
C29H29FN4O

>  <MolWeight> (2,103)
468.5651632

>  <Cat> (2,103)
S8609

>  <Name> (2,103)
Derazantinib(ARQ-087)

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
FGFR

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
1234356-69-4

>  <URL> (2,103)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,104)
2109

>  <Formula> (2,104)
C13H12ClN3O2

>  <MolWeight> (2,104)
277.70628

>  <Cat> (2,104)
S8641

>  <Name> (2,104)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (2,104)
Necrostatin-1 stable

>  <Target> (2,104)
TNF-alpha

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
852391-15-2

>  <URL> (2,104)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,105)
2110

>  <Formula> (2,105)
C34H34Cl2F3NO3

>  <MolWeight> (2,105)
632.5398696

>  <Cat> (2,105)
S8689

>  <Name> (2,105)
RGX-104

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Liver X Receptor

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
610318-03-1

>  <URL> (2,105)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,106)
2111

>  <Formula> (2,106)
C28H30FN3O4

>  <MolWeight> (2,106)
491.5539032

>  <Cat> (2,106)
S8723

>  <Name> (2,106)
ABBV-744

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Epigenetic Reader Do

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
2138861-99-9

>  <URL> (2,106)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,107)
2112

>  <Formula> (2,107)
C26H26FN7O2

>  <MolWeight> (2,107)
487.5287432

>  <Cat> (2,107)
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>  <Name> (2,107)
Avitinib (AC0010)

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
EGFR

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
1557267-42-1

>  <URL> (2,107)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,108)
2113

>  <Formula> (2,108)
C25H25F3N4O4

>  <MolWeight> (2,108)
502.4856096

>  <Cat> (2,108)
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>  <Name> (2,108)
LXH254

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
Raf

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
1800398-38-2

>  <URL> (2,108)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,109)
2114

>  <Formula> (2,109)
C17H22N4O3S2

>  <MolWeight> (2,109)
394.51158

>  <Cat> (2,109)
S8750

>  <Name> (2,109)
NGI-1(ML414)

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
Others

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
790702-57-7

>  <URL> (2,109)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/09292410502D

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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,110)
2115

>  <Formula> (2,110)
C21H25F3N6O2

>  <MolWeight> (2,110)
450.4574096

>  <Cat> (2,110)
S8752

>  <Name> (2,110)
leniolisib(CDZ 173)

>  <Synonyms> (2,110)
N/A

>  <Target> (2,110)
PI3K

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
1354690-24-6

>  <URL> (2,110)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
 27 20  1  0  0  0  0
 27 29  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
2116

>  <Formula> (2,111)
C19H15N3O6S

>  <MolWeight> (2,111)
413.4039

>  <Cat> (2,111)
S8754

>  <Name> (2,111)
Alofanib(RPT835)

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
FGFR

>  <Form> (2,111)
Free Base

>  <CAS> (2,111)
1612888-66-0

>  <URL> (2,111)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,112)
2117

>  <Formula> (2,112)
C24H21BrFN5O2

>  <MolWeight> (2,112)
510.3582432

>  <Cat> (2,112)
S8757

>  <Name> (2,112)
Ripretinib (DCC-2618)

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
c-Kit

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
1442472-39-0

>  <URL> (2,112)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/09292410502D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,113)
2118

>  <Formula> (2,113)
C29H24FN7O

>  <MolWeight> (2,113)
505.5455632

>  <Cat> (2,113)
S8761

>  <Name> (2,113)
Adavivint (SM04690)

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
Wnt/beta-catenin

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
1467093-03-3

>  <URL> (2,113)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/09292410502D

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Epigenetic Reader Do

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Free Base

>  <CAS> (2,114)
2229039-45-4

>  <URL> (2,114)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,115)
2120

>  <Formula> (2,115)
C19H15ClN2O4S2

>  <MolWeight> (2,115)
434.9164

>  <Cat> (2,115)
S8770

>  <Name> (2,115)
Lanifibranor(IVA-337)

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
PPAR

>  <Form> (2,115)
Free Base

>  <CAS> (2,115)
927961-18-0

>  <URL> (2,115)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,116)
2121

>  <Formula> (2,116)
C23H32N2O2

>  <MolWeight> (2,116)
368.51238

>  <Cat> (2,116)
S8771

>  <Name> (2,116)
IDF-11774

>  <Synonyms> (2,116)
N/A

>  <Target> (2,116)
HIF

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
1429054-28-3

>  <URL> (2,116)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,117)
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>  <Formula> (2,117)
C6H12O5

>  <MolWeight> (2,117)
164.15648

>  <Cat> (2,117)
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>  <Name> (2,117)
L-Fucose

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free base

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2438-80-4

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/09292410502D

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2123

>  <Formula> (2,118)
C29H39NO9

>  <MolWeight> (2,118)
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>  <Cat> (2,118)
S9015

>  <Name> (2,118)
Homoharringtonine

>  <CAS> (2,118)
26833-87-4

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/09292410502D

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free base

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33289-85-9

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M  END
>  <Mol_ID> (2,121)
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C17H24O11

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404.36586

>  <Cat> (2,121)
S9026

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Hastatoside

>  <Form> (2,121)
free base

>  <CAS> (2,121)
50816-24-5

$$$$
S9028 Cimifugin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,122)
2127

>  <Formula> (2,122)
C16H18O6

>  <MolWeight> (2,122)
306.31052

>  <Cat> (2,122)
S9028

>  <Name> (2,122)
Cimifugin

>  <Form> (2,122)
free base

>  <CAS> (2,122)
37921-38-3

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,123)
2128

>  <Formula> (2,123)
C22H36O3

>  <MolWeight> (2,123)
348.51944

>  <Cat> (2,123)
S9033

>  <Name> (2,123)
Incensole acetate

>  <Form> (2,123)
free base

>  <CAS> (2,123)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,124)
2129

>  <Formula> (2,124)
C25H24O12

>  <MolWeight> (2,124)
516.45086

>  <Cat> (2,124)
S9034

>  <Name> (2,124)
Isochlorogenic acid C

>  <Form> (2,124)
free base

>  <CAS> (2,124)
57378-72-0

$$$$
S9039 Albiflorin.cdx
csChFnd80/09292410502D

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Salvianolic acid A

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M  END
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>  <CAS> (2,134)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/09292410502D

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>  <Form> (2,135)
free base

>  <CAS> (2,135)
78281-02-4

$$$$
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free base

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781658-23-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,137)
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>  <Cat> (2,137)
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>  <Name> (2,137)
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>  <Form> (2,137)
free base

>  <CAS> (2,137)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/09292410502D

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>  <Cat> (2,138)
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Trilobatin

>  <CAS> (2,138)
4192-90-9

$$$$
S9065 Songorine.cdx
csChFnd80/09292410502D

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>  <CAS> (2,139)
509-24-0

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/09292410502D

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2145

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>  <MolWeight> (2,140)
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>  <Cat> (2,140)
S9066

>  <Name> (2,140)
Specnuezhenide

>  <Form> (2,140)
free base

>  <CAS> (2,140)
449733-84-0

$$$$
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11021-13-9

$$$$
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$$$$
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M  END
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>  <Cat> (2,154)
S9084

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Rhoifolin

>  <Form> (2,154)
free base

>  <CAS> (2,154)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,155)
2160

>  <Formula> (2,155)
C21H21NO5

>  <MolWeight> (2,155)
367.39514

>  <Cat> (2,155)
S9085

>  <Name> (2,155)
Corynoline

>  <Form> (2,155)
free base

>  <CAS> (2,155)
18797-79-0

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,156)
2161

>  <Formula> (2,156)
C22H22O10

>  <MolWeight> (2,156)
446.40408

>  <Cat> (2,156)
S9088

>  <Name> (2,156)
Calycosin-7-O-beta-D-glucoside

>  <Form> (2,156)
free base

>  <CAS> (2,156)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,157)
2162

>  <Formula> (2,157)
C20H24NO4+

>  <MolWeight> (2,157)
342.40886

>  <Cat> (2,157)
S9089

>  <Name> (2,157)
Magnoflorine

>  <Form> (2,157)
free base

>  <CAS> (2,157)
88273

$$$$
S9090 Corilagin.cdx
csChFnd80/09292410502D

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S9092 Norisoboldine.cdx
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$$$$
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50773-41-6

$$$$
S9115 Wogonoside.cdx
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$$$$
S9121 Irigenin.cdx
csChFnd80/09292410502D

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free base

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548-76-5

$$$$
S9122 Tectorigenin.cdx
csChFnd80/09292410502D

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2185

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free base

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548-77-6

$$$$
S9123 Eriodictyol.cdx
csChFnd80/09292410502D

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S9123

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Eriodictyol

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free base

>  <CAS> (2,181)
552-58-9

$$$$
S9125 Apigetrin.cdx
csChFnd80/09292410502D

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free base

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578-74-5

$$$$
S9126 Schizandrol B.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,187)
2192

>  <Formula> (2,187)
C15H24O10

>  <MolWeight> (2,187)
364.34506

>  <Cat> (2,187)
S9132

>  <Name> (2,187)
Harpagide

>  <Form> (2,187)
free base

>  <CAS> (2,187)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/09292410502D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,188)
2193

>  <Formula> (2,188)
C22H18O12

>  <MolWeight> (2,188)
474.37112

>  <Cat> (2,188)
S9133

>  <Name> (2,188)
Chicoric acid

>  <Form> (2,188)
free base

>  <CAS> (2,188)
70831-56-0

$$$$
S9134 Spinosin.cdx
csChFnd80/09292410502D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,189)
2194

>  <Formula> (2,189)
C28H32O15

>  <MolWeight> (2,189)
608.54468

>  <Cat> (2,189)
S9134

>  <Name> (2,189)
Spinosin

>  <Form> (2,189)
free base

>  <CAS> (2,189)
72063-39-9

$$$$
S9135 Artemisic acid.cdx
csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,190)
2195

>  <Formula> (2,190)
C15H22O2

>  <MolWeight> (2,190)
234.33398

>  <Cat> (2,190)
S9135

>  <Name> (2,190)
Artemisic acid

>  <Form> (2,190)
free base

>  <CAS> (2,190)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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906-33-2

$$$$
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csChFnd80/09292410502D

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>  <Cat> (2,192)
S9137

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Erianin

>  <Form> (2,192)
free base

>  <CAS> (2,192)
95041-90-0

$$$$
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>  <MolWeight> (2,193)
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>  <Cat> (2,193)
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>  <Name> (2,193)
Picfeltarraenin IA

>  <Form> (2,193)
free base

>  <CAS> (2,193)
97230-47-2

$$$$
S9140 Pulegone.cdx
csChFnd80/09292410502D

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free base

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89-82-7

$$$$
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478-61-5

$$$$
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csChFnd80/09292410502D

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>  <Formula> (2,196)
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>  <MolWeight> (2,196)
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>  <Cat> (2,196)
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>  <Name> (2,196)
Ammonium Glycyrrhizate

>  <Form> (2,196)
free base

>  <CAS> (2,196)
53956-04-0

$$$$
S9146 Anwuligan.cdx
csChFnd80/09292410502D

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>  <Formula> (2,197)
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>  <MolWeight> (2,197)
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>  <Cat> (2,197)
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>  <Name> (2,197)
Anwuligan

>  <Form> (2,197)
free base

>  <CAS> (2,197)
107534-93-0

$$$$
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csChFnd80/09292410502D

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38642-49-8

$$$$
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csChFnd80/09292410502D

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free base

>  <CAS> (2,200)
78478-28-1

$$$$
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csChFnd80/09292410502D

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free base

>  <CAS> (2,201)
476-32-4

$$$$
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csChFnd80/09292410502D

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67979-25-3

$$$$
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>  <MolWeight> (2,203)
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>  <Name> (2,203)
Ziyu-glycoside I

>  <Form> (2,203)
free base

>  <CAS> (2,203)
35286-58-9

$$$$
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csChFnd80/09292410502D

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500-65-2

$$$$
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13657-68-6

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342.40886

>  <Cat> (2,210)
S9172

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Phellodendrine

>  <Form> (2,210)
free base

>  <CAS> (2,210)
6873-13-8

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,211)
2216

>  <Formula> (2,211)
C21H26O10

>  <MolWeight> (2,211)
438.42514

>  <Cat> (2,211)
S9173

>  <Name> (2,211)
Sec-O-Glucosylhamaudol

>  <Form> (2,211)
free base

>  <CAS> (2,211)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/09292410502D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,212)
2217

>  <Formula> (2,212)
C11H6O4

>  <MolWeight> (2,212)
202.16294

>  <Cat> (2,212)
S9174

>  <Name> (2,212)
Xanthotoxol

>  <Form> (2,212)
free base

>  <CAS> (2,212)
2009-24-7

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,213)
2218

>  <Formula> (2,213)
C17H24N2O5S

>  <MolWeight> (2,213)
368.44786

>  <Cat> (2,213)
S9178

>  <Name> (2,213)
Sinapine thiocyanate

>  <Form> (2,213)
free base

>  <CAS> (2,213)
7431-77-8

$$$$
S9180 Tussilagone.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,214)
2219

>  <Formula> (2,214)
C23H34O5

>  <MolWeight> (2,214)
390.51306

>  <Cat> (2,214)
S9180

>  <Name> (2,214)
Tussilagone

>  <Form> (2,214)
free base

>  <CAS> (2,214)
104012-37-5

$$$$
S9181 Periplocin.cdx
csChFnd80/09292410502D

 51 57  0  0  0  0  0  0  0  0999 V2000
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13137-64-9

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472-11-7

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$$$$
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S9185

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Nitidine Chloride

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free base

>  <CAS> (2,218)
13063-04-2

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/09292410502D

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>  <Formula> (2,219)
C20H24ClNO4

>  <MolWeight> (2,219)
377.86186

>  <Cat> (2,219)
S9188

>  <Name> (2,219)
Magnoflorinechloride

>  <Form> (2,219)
free base

>  <CAS> (2,219)
6681-18-1

$$$$
S9190 Oroxin B.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,220)
2225

>  <Formula> (2,220)
C27H30O15

>  <MolWeight> (2,220)
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>  <Cat> (2,220)
S9190

>  <Name> (2,220)
Oroxin B

>  <Form> (2,220)
free base

>  <CAS> (2,220)
114482-86-9

$$$$
S9192 Vitexin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,221)
2226

>  <Formula> (2,221)
C21H20O10

>  <MolWeight> (2,221)
432.3775

>  <Cat> (2,221)
S9192

>  <Name> (2,221)
Vitexin

>  <Form> (2,221)
free base

>  <CAS> (2,221)
3681-93-4

$$$$
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csChFnd80/09292410502D

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S9218

>  <Name> (2,225)
Phytolaccagenin

>  <Form> (2,225)
free base

>  <CAS> (2,225)
1802-12-6

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/09292410502D

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2231

>  <Formula> (2,226)
C19H18ClNO4

>  <MolWeight> (2,226)
359.80352

>  <Cat> (2,226)
S9220

>  <Name> (2,226)
Stylopine hydrochloride

>  <Form> (2,226)
free base

>  <CAS> (2,226)
96087-21-7

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/09292410502D

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>  <Cat> (2,227)
S9221

>  <Name> (2,227)
Ferulaldehyde

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free base

>  <CAS> (2,227)
458-36-6

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/09292410502D

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Dipotassium glycyrrhizinate

>  <Form> (2,228)
free base

>  <CAS> (2,228)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/09292410502D

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Dehydroandrographolide Succinate

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free base

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786593-06-4

$$$$

csChFnd80/09292410502D

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2235

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C16H11N3O2

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>  <Cat> (2,230)
S2009

>  <Name> (2,230)
Indirubin-3'-monoxime

>  <Synonyms> (2,230)
Indirubin-3'-oxime

>  <Target> (2,230)
CDK

>  <Form> (2,230)
Free Base

>  <CAS> (2,230)
160807-49-8

>  <URL> (2,230)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/09292410502D

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2236

>  <Formula> (2,231)
C20H20N4O3S

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>  <Cat> (2,231)
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>  <Name> (2,231)
IRAK inhibitor 6

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
IL Receptor

>  <Form> (2,231)
Free Base

>  <CAS> (2,231)
1042672-97-8

>  <URL> (2,231)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
csChFnd80/09292410502D

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>  <Formula> (2,232)
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>  <MolWeight> (2,232)
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>  <Cat> (2,232)
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Santalol

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free base

>  <CAS> (2,232)
11031-45-1

$$$$
S9226 Steviolbioside.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,241)
2246

>  <Formula> (2,241)
C27H32O14

>  <MolWeight> (2,241)
580.53458

>  <Cat> (2,241)
S9242

>  <Name> (2,241)
Narirutin

>  <Form> (2,241)
free base

>  <CAS> (2,241)
14259-46-2

$$$$
S9243 Protosappanin B.cdx
csChFnd80/09292410502D

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 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
2247

>  <Formula> (2,242)
C16H16O6

>  <MolWeight> (2,242)
304.29464

>  <Cat> (2,242)
S9243

>  <Name> (2,242)
Protosappanin B

>  <CAS> (2,242)
102036-29-3

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,243)
2248

>  <Formula> (2,243)
C20H24ClNO4

>  <MolWeight> (2,243)
377.86186

>  <Cat> (2,243)
S9245

>  <Name> (2,243)
Phellodendrine chloride

>  <Form> (2,243)
free base

>  <CAS> (2,243)
104112-82-5

$$$$
S9246 Tiliroside.cdx
csChFnd80/09292410502D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,244)
2249

>  <Formula> (2,244)
C30H26O13

>  <MolWeight> (2,244)
594.51964

>  <Cat> (2,244)
S9246

>  <Name> (2,244)
Tiliroside

>  <Form> (2,244)
free base

>  <CAS> (2,244)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,245)
2250

>  <Formula> (2,245)
C21H20O11

>  <MolWeight> (2,245)
448.3769

>  <Cat> (2,245)
S9248

>  <Name> (2,245)
Homoorientin

>  <CAS> (2,245)
4261-42-1

$$$$
S9252 Corydaline.cdx
csChFnd80/09292410502D

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Corydaline

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free base

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518-69-4

$$$$
S9254 Skimmin.cdx
csChFnd80/09292410502D

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2252

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C15H16O8

>  <MolWeight> (2,247)
324.28274

>  <Cat> (2,247)
S9254

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Skimmin

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free base

>  <CAS> (2,247)
93-39-0

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/09292410502D

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2253

>  <Formula> (2,248)
C18H18O6

>  <MolWeight> (2,248)
330.33192

>  <Cat> (2,248)
S9257

>  <Name> (2,248)
Acetylshikonin

>  <Form> (2,248)
free base

>  <CAS> (2,248)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/09292410502D

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2254

>  <Formula> (2,249)
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>  <MolWeight> (2,249)
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>  <Cat> (2,249)
S9259

>  <Name> (2,249)
Lithospermic acid

>  <Form> (2,249)
free base

>  <CAS> (2,249)
28831-65-4

$$$$
S9260 Nodakenin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,250)
2255

>  <Formula> (2,250)
C20H24O9

>  <MolWeight> (2,250)
408.39916

>  <Cat> (2,250)
S9260

>  <Name> (2,250)
Nodakenin

>  <Form> (2,250)
free base

>  <CAS> (2,250)
495-31-8

$$$$
S9272 Koumine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,251)
2256

>  <Formula> (2,251)
C20H22N2O

>  <MolWeight> (2,251)
306.40148

>  <Cat> (2,251)
S9272

>  <Name> (2,251)
Koumine

>  <Form> (2,251)
free base

>  <CAS> (2,251)
1358-76-5

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,252)
2257

>  <Formula> (2,252)
C19H21N3O2S

>  <MolWeight> (2,252)
355.45394

>  <Cat> (2,252)
S2070

>  <Name> (2,252)
ISCK03

>  <Synonyms> (2,252)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (2,252)
c-Kit

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
945526-43-2

>  <URL> (2,252)
http://www.selleck.cn/products/isck03.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,253)
2258

>  <Formula> (2,253)
C20H18O5

>  <MolWeight> (2,253)
338.35392

>  <Cat> (2,253)
S9280

>  <Name> (2,253)
Demethoxycurcumin

>  <Form> (2,253)
free base

>  <CAS> (2,253)
22608-11-3

$$$$
S9281 Peimine.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,254)
2259

>  <Formula> (2,254)
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$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/09292410502D

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Isochlorogenic acid A

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free base

>  <CAS> (2,255)
2450-53-5

$$$$
S9284 Aloesin.cdx
csChFnd80/09292410502D

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free base

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30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/09292410502D

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437-64-9

$$$$
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524-17-4

$$$$
S9297 Kirenol.cdx
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>  <Cat> (2,266)
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$$$$
S9298 Corylin.cdx
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>  <CAS> (2,268)
548-37-8

$$$$
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csChFnd80/09292410502D

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>  <Mol_ID> (2,269)
2274

>  <Formula> (2,269)
C39H62O13

>  <MolWeight> (2,269)
738.90178

>  <Cat> (2,269)
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>  <Name> (2,269)
Polyphyllin VI

>  <Form> (2,269)
free base

>  <CAS> (2,269)
55916-51-3

$$$$
S9303 Saikosaponin B2.cdx
csChFnd80/09292410502D

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>  <Formula> (2,270)
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>  <MolWeight> (2,270)
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>  <Cat> (2,270)
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>  <Name> (2,270)
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>  <Form> (2,270)
free base

>  <CAS> (2,270)
58316-41-9

$$$$
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csChFnd80/09292410502D

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  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,271)
2276

>  <Formula> (2,271)
C15H20O3

>  <MolWeight> (2,271)
248.3175

>  <Cat> (2,271)
S9309

>  <Name> (2,271)
Micheliolide

>  <Form> (2,271)
free base

>  <CAS> (2,271)
68370-47-8

$$$$
S9311 Germacrone.cdx
csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
2277

>  <Formula> (2,272)
C15H22O

>  <MolWeight> (2,272)
218.33458

>  <Cat> (2,272)
S9311

>  <Name> (2,272)
Germacrone

>  <Form> (2,272)
free base

>  <CAS> (2,272)
6902-91-6

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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 C   0  0  3  0  0  0  0  0  0  0  0  0
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 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,273)
2278

>  <Formula> (2,273)
C21H21ClO11

>  <MolWeight> (2,273)
484.83784

>  <Cat> (2,273)
S9312

>  <Name> (2,273)
Cyanidin-3-O-glucoside chloride

>  <Form> (2,273)
free base

>  <CAS> (2,273)
7084-24-4

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6294    4.5416    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> (2,274)
2279

>  <Formula> (2,274)
C15H20O3

>  <MolWeight> (2,274)
248.3175

>  <Cat> (2,274)
S9313

>  <Name> (2,274)
Atractylenolide III

>  <Form> (2,274)
free base

>  <CAS> (2,274)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  1  0  0  0  0
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 13  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,275)
2280

>  <Formula> (2,275)
C15H20O2

>  <MolWeight> (2,275)
232.3181

>  <Cat> (2,275)
S9314

>  <Name> (2,275)
Atractylenolide II

>  <Form> (2,275)
free base

>  <CAS> (2,275)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,276)
2281

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M  END
>  <Mol_ID> (2,280)
2285

>  <Formula> (2,280)
C49H66N10O10S2

>  <MolWeight> (2,280)
1019.23934

>  <Cat> (2,280)
P1017

>  <Name> (2,280)
Octreotide Acetate

>  <Form> (2,280)
Acetate

>  <CAS> (2,280)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,281)
2286

>  <Formula> (2,281)
C20H26N2O2

>  <MolWeight> (2,281)
326.43264

>  <Cat> (2,281)
S5371

>  <Name> (2,281)
Ajmaline

>  <Target> (2,281)
"Potassium Channel
Sodium Channel"

>  <Form> (2,281)
free base

>  <CAS> (2,281)
898839

>  <URL> (2,281)
http://selleckchem.com/products/.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,282)
2287

>  <Formula> (2,282)
C18H19Cl2NS

>  <MolWeight> (2,282)
352.32116

>  <Cat> (2,282)
S5399

>  <Name> (2,282)
Chlorprothixene hydrochloride

>  <Target> (2,282)
AmpC Beta-Lactamase

>  <Form> (2,282)
free base

>  <CAS> (2,282)
6469-93-8

>  <URL> (2,282)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,283)
2288

>  <Formula> (2,283)
C19H17N2NaO4S

>  <MolWeight> (2,283)
392.40405

>  <Cat> (2,283)
S5418

>  <Name> (2,283)
Parecoxib Sodium

>  <Target> (2,283)
calcium channel

>  <Form> (2,283)
free base

>  <CAS> (2,283)
198470-85-8

>  <URL> (2,283)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,284)
2289

>  <Formula> (2,284)
C15H24N4O6S2

>  <MolWeight> (2,284)
420.50426

>  <Cat> (2,284)
S5531

>  <Name> (2,284)
Doripenem

>  <Target> (2,284)
Bacterial

>  <Form> (2,284)
free base

>  <CAS> (2,284)
148016-81-3

>  <URL> (2,284)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,285)
2290

>  <Formula> (2,285)
C36H84N10O38S5

>  <MolWeight> (2,285)
1425.42136

>  <Cat> (2,285)
S5533

>  <Name> (2,285)
Tobramycin sulfate

>  <Form> (2,285)
free base

>  <CAS> (2,285)
79645-27-5

$$$$
S5591 Ectoine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,286)
2291

>  <Formula> (2,286)
C6H10N2O2

>  <MolWeight> (2,286)
142.1558

>  <Cat> (2,286)
S5591

>  <Name> (2,286)
Ectoine

>  <Form> (2,286)
free base

>  <CAS> (2,286)
96702-03-3

$$$$
S5278 Tedizolid.cdx
csChFnd80/09292410502D

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    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,287)
2292

>  <Formula> (2,287)
C17H15FN6O3

>  <MolWeight> (2,287)
370.3378032

>  <Cat> (2,287)
S5278

>  <Name> (2,287)
Tedizolid

>  <Target> (2,287)
Bacterial

>  <CAS> (2,287)
856866-72-3

>  <URL> (2,287)
http://selleckchem.com/products/.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,288)
2293

>  <Formula> (2,288)
C10H20O3

>  <MolWeight> (2,288)
188.264

>  <Cat> (2,288)
S5370

>  <Name> (2,288)
10-Hydroxydecanoic acid

>  <Target> (2,288)
Others

>  <Form> (2,288)
free base

>  <CAS> (2,288)
1679-53-4

>  <URL> (2,288)
http://selleckchem.com/products/.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,289)
2294

>  <Formula> (2,289)
C52H97NO18S

>  <MolWeight> (2,289)
1056.38748

>  <Cat> (2,289)
S5532

>  <Name> (2,289)
Erythromycin estolate

>  <Target> (2,289)
ABCB11

>  <Form> (2,289)
free base

>  <CAS> (2,289)
3521-62-8

>  <URL> (2,289)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,290)
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>  <Formula> (2,290)
C21H24FN3O4

>  <MolWeight> (2,290)
401.4313632

>  <Cat> (2,290)
S5535

>  <Name> (2,290)
 Moxifloxacin

>  <Form> (2,290)
free base

>  <CAS> (2,290)
151096-09-2

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,291)
2296

>  <Formula> (2,291)
C37H46NNaO12

>  <MolWeight> (2,291)
719.75041

>  <Cat> (2,291)
S5054

>  <Name> (2,291)
Rifamycin sodium salt

>  <Target> (2,291)
Others

>  <CAS> (2,291)
14897-39-3

>  <URL> (2,291)
http://selleckchem.com/products/.html

$$$$
S5391 ¦Á-Boswellic acid.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,292)
2297

>  <Formula> (2,292)
C30H48O3

>  <MolWeight> (2,292)
456.70032

>  <Cat> (2,292)
S5391

>  <Name> (2,292)
¦Á-Boswellic acid

>  <Target> (2,292)
Others

>  <Form> (2,292)
free base

>  <CAS> (2,292)
471-66-9 

>  <URL> (2,292)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,293)
2298

>  <Formula> (2,293)
C17H19F2N3O3

>  <MolWeight> (2,293)
351.3478664

>  <Cat> (2,293)
S5491

>  <Name> (2,293)
Lomefloxacin

>  <Target> (2,293)
Bacterial

>  <Form> (2,293)
free base

>  <CAS> (2,293)
98079-51-7

>  <URL> (2,293)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/09292410502D

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>  <Name> (2,294)
Ethyl caffeate

>  <Target> (2,294)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (2,294)
102-37-4

>  <URL> (2,294)
http://selleckchem.com/products/.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/09292410502D

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>  <Formula> (2,295)
C17H13N3O5S2

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403.43222

>  <Cat> (2,295)
S5700

>  <Name> (2,295)
Phthalylsulfathiazole

>  <Target> (2,295)
Bacterial

>  <Form> (2,295)
free base

>  <CAS> (2,295)
85-73-4

>  <URL> (2,295)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/09292410502D

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>  <Formula> (2,296)
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>  <MolWeight> (2,296)
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>  <Cat> (2,296)
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>  <Name> (2,296)
Chlorhexidine

>  <Target> (2,296)
Bacterial

>  <Form> (2,296)
free base

>  <CAS> (2,296)
55-56-1

>  <URL> (2,296)
http://selleckchem.com/products/.html

$$$$
S5477 Gefarnate.cdx
csChFnd80/09292410502D

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>  <Formula> (2,297)
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free base

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51-77-4

>  <URL> (2,297)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/09292410502D

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22150-76-1
22150-76-1

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

$$$$
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csChFnd80/09292410502D

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csChFnd80/09292410502D

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S5475 Novaluron.cdx
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S5487

>  <Name> (2,302)
Cefoperazone sodium

>  <Target> (2,302)
PPARd

>  <Form> (2,302)
free base

>  <CAS> (2,302)
62893-20-3

>  <URL> (2,302)
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,303)
2308

>  <Formula> (2,303)
C15H18N4O8S2

>  <MolWeight> (2,303)
446.45542

>  <Cat> (2,303)
S3623

>  <Name> (2,303)
Ceftibuten (dihydrate)

>  <Synonyms> (2,303)
Sch-39720 dihydrate

>  <Target> (2,303)
Anti-infection

>  <CAS> (2,303)
118081-34-8

>  <URL> (2,303)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,304)
2309

>  <Formula> (2,304)
C8H10N2O3S

>  <MolWeight> (2,304)
214.2416

>  <Cat> (2,304)
S5546

>  <Name> (2,304)
Sulfacetamide

>  <Target> (2,304)
Bacterial

>  <Form> (2,304)
free base

>  <CAS> (2,304)
144-80-9

>  <URL> (2,304)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/09292410502D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,305)
2310

>  <Formula> (2,305)
C20H28FN3O6

>  <MolWeight> (2,305)
425.4512232

>  <Cat> (2,305)
S5601

>  <Name> (2,305)
Balofloxacin Dihydrate

>  <Target> (2,305)
PPARD

>  <Form> (2,305)
free base

>  <CAS> (2,305)
151060-21-8

>  <URL> (2,305)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/09292410502D

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 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,306)
2311

>  <Formula> (2,306)
C34H24N6Na4O16S4

>  <MolWeight> (2,306)
992.80404

>  <Cat> (2,306)
S5609

>  <Name> (2,306)
Chicago Sky Blue 6B

>  <Target> (2,306)
Others

>  <Form> (2,306)
free base

>  <CAS> (2,306)
259444

>  <URL> (2,306)
http://selleckchem.com/products/.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,307)
2312

>  <Formula> (2,307)
C14H9N4NaO5

>  <MolWeight> (2,307)
336.23483

>  <Cat> (2,307)
S5478

>  <Name> (2,307)
Dantrolene sodium

>  <Synonyms> (2,307)
"sodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-oxo-4H-imidazol-2-olate
DANTROLENE S

>  <Target> (2,307)
calcium channel

>  <Form> (2,307)
free base

>  <CAS> (2,307)
14663-23-1

>  <URL> (2,307)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/09292410502D

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 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
2313

>  <Formula> (2,308)
C17H26N2O

>  <MolWeight> (2,308)
274.40114

>  <Cat> (2,308)
S5504

>  <Name> (2,308)
Ropivacaine

>  <Target> (2,308)
Potassium Channel

>  <CAS> (2,308)
84057-95-4

>  <URL> (2,308)
http://selleckchem.com/products/.html

$$$$
S5619 Betahistine.cdx
csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    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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  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
2314

>  <Formula> (2,309)
C8H12N2

>  <MolWeight> (2,309)
136.19428

>  <Cat> (2,309)
S5619

>  <Name> (2,309)
Betahistine

>  <Target> (2,309)
Histamine Receptor

>  <Form> (2,309)
free base

>  <CAS> (2,309)
5638-76-6

>  <URL> (2,309)
http://selleckchem.com/products/.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,310)
2315

>  <Formula> (2,310)
C27H39Cl2N9O7S3

>  <MolWeight> (2,310)
768.75566

>  <Cat> (2,310)
S5637

>  <Name> (2,310)
Cefotiam Hexetil Hydrochloride

>  <Target> (2,310)
Others

>  <Form> (2,310)
free base

>  <CAS> (2,310)
95789-30-3

>  <URL> (2,310)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,311)
2316

>  <Formula> (2,311)
C19H18ClN9O5S2

>  <MolWeight> (2,311)
551.98652

>  <Cat> (2,311)
S5638

>  <Name> (2,311)
Cefozopran hydrochloride

>  <Target> (2,311)
Others

>  <Form> (2,311)
free base

>  <CAS> (2,311)
113981-44-5

>  <URL> (2,311)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,312)
2317

>  <Formula> (2,312)
C20H18NO4+

>  <MolWeight> (2,312)
336.36122

>  <Cat> (2,312)
S9046

>  <Name> (2,312)
Berberine

>  <Form> (2,312)
free base

>  <CAS> (2,312)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/09292410502D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,313)
2318

>  <Formula> (2,313)
C14H22ClN3O5

>  <MolWeight> (2,313)
347.79458

>  <Cat> (2,313)
S9047

>  <Name> (2,313)
Leonurine Hydrochloride

>  <Form> (2,313)
free base

>  <CAS> (2,313)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,314)
2319

>  <Formula> (2,314)
C16H12O5

>  <MolWeight> (2,314)
284.26348

>  <Cat> (2,314)
S9038

>  <Name> (2,314)
Calycosin

>  <Form> (2,314)
free base

>  <CAS> (2,314)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/09292410502D

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M  END
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C19H20O5

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S9017

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Columbianadin

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free base

>  <CAS> (2,324)
5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,325)
2330

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C21H20O11

>  <MolWeight> (2,325)
448.3769

>  <Cat> (2,325)
S9018

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Luteoloside

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free base

>  <CAS> (2,325)
1268798

$$$$
S9019 Quillaic acid.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,326)
2331

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C30H46O5

>  <MolWeight> (2,326)
486.68324

>  <Cat> (2,326)
S9019

>  <Name> (2,326)
Quillaic acid

>  <Form> (2,326)
free base

>  <CAS> (2,326)
631-01-6

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/09292410502D

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>  <MolWeight> (2,327)
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(20R)Ginsenoside Rg3

>  <Form> (2,327)
free base

>  <CAS> (2,327)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,328)
2333

>  <Formula> (2,328)
C42H72O13

>  <MolWeight> (2,328)
785.01328

>  <Cat> (2,328)
S9022

>  <Name> (2,328)
20S-Ginsenoside Rg3

>  <Form> (2,328)
free base

>  <CAS> (2,328)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,329)
2334

>  <Formula> (2,329)
C30H48O4

>  <MolWeight> (2,329)
472.69972

>  <Cat> (2,329)
S9040

>  <Name> (2,329)
Maslinic acid

>  <Form> (2,329)
free base

>  <CAS> (2,329)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,330)
2335

>  <Formula> (2,330)
C3H9NO3

>  <MolWeight> (2,330)
107.10846

>  <Cat> (2,330)
S5625

>  <Name> (2,330)
Ammonium lactate

>  <Target> (2,330)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,330)
free base

>  <CAS> (2,330)
515-98-0

>  <URL> (2,330)
http://selleckchem.com/products/.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,331)
2336

>  <Formula> (2,331)
C44H43ClN2O8

>  <MolWeight> (2,331)
763.27382

>  <Cat> (2,331)
S5649

>  <Name> (2,331)
Hydroxyzine pamoate

>  <Target> (2,331)
H1-receptor

>  <Form> (2,331)
free base

>  <CAS> (2,331)
10246-75-0

>  <URL> (2,331)
http://selleckchem.com/products/.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,332)
2337

>  <Formula> (2,332)
CH10Cl2Na2O10P2

>  <MolWeight> (2,332)
360.917162

>  <Cat> (2,332)
S5660

>  <Name> (2,332)
Clodronate disodium tetrahydrate

>  <Target> (2,332)
Others

>  <Form> (2,332)
free base

>  <CAS> (2,332)
88416-50-6

>  <URL> (2,332)
http://selleckchem.com/products/.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,333)
2338

>  <Formula> (2,333)
C16H14N2O2

>  <MolWeight> (2,333)
266.29456

>  <Cat> (2,333)
S2115

>  <Name> (2,333)
RG 13022

>  <Synonyms> (2,333)
Tyrphostin RG13022

>  <Target> (2,333)
EGFR

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
136831-48-6

>  <URL> (2,333)
http://www.selleck.cn/products/rg-13022.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,334)
2339

>  <Formula> (2,334)
C13H22N4O3S

>  <MolWeight> (2,334)
314.40378

>  <Cat> (2,334)
S5662

>  <Name> (2,334)
Ranitidine

>  <Target> (2,334)
Histamine Receptor

>  <Form> (2,334)
free base

>  <CAS> (2,334)
66357-35-5

>  <URL> (2,334)
http://selleckchem.com/products/.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/09292410502D

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>  <Mol_ID> (2,335)
2340

>  <Formula> (2,335)
C18H24ClNO

>  <MolWeight> (2,335)
305.84226

>  <Cat> (2,335)
S5664

>  <Name> (2,335)
Orphenadrine Hydrochloride

>  <Target> (2,335)
Others

>  <Form> (2,335)
free base

>  <CAS> (2,335)
341-69-5

>  <URL> (2,335)
http://selleckchem.com/products/.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/09292410502D

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    0.0000    3.5000    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
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,336)
2341

>  <Formula> (2,336)
C13H10Cl2O2

>  <MolWeight> (2,336)
269.1233

>  <Cat> (2,336)
S5724

>  <Name> (2,336)
Dichlorophene

>  <Target> (2,336)
VDR

>  <Form> (2,336)
free base

>  <CAS> (2,336)
97-23-4

>  <URL> (2,336)
http://selleckchem.com/products/.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/09292410502D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    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
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
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   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    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
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    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    2.1000    0.0000 O   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
    2.4249    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
    0.0000    0.0000    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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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (2,337)
2342

>  <Formula> (2,337)
C18H36O2

>  <MolWeight> (2,337)
284.47724

>  <Cat> (2,337)
S5733

>  <Name> (2,337)
Stearic acid

>  <Target> (2,337)
NF-kB

>  <Form> (2,337)
free base

>  <CAS> (2,337)
21128

>  <URL> (2,337)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    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
    6.0622    4.9000    0.0000 O   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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    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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  8 14  1  0  0  0  0
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 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,338)
2343

>  <Formula> (2,338)
C18H16O5

>  <MolWeight> (2,338)
312.31664

>  <Cat> (2,338)
S9328

>  <Name> (2,338)
5,6,7-Trimethoxyflavone

>  <Form> (2,338)
free base

>  <CAS> (2,338)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    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  1  0  0  0  0
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  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,339)
2344

>  <Formula> (2,339)
C11H12O4

>  <MolWeight> (2,339)
208.21058

>  <Cat> (2,339)
S9341

>  <Name> (2,339)
3,4-Dimethoxycinnamic acid

>  <Form> (2,339)
free base

>  <CAS> (2,339)
2316-26-9

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
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  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,340)
2345

>  <Formula> (2,340)
C10H6O2

>  <MolWeight> (2,340)
158.15344

>  <Cat> (2,340)
S9342

>  <Name> (2,340)
1,4-Naphthoquinone

>  <Form> (2,340)
free base

>  <CAS> (2,340)
130-15-4

$$$$
S9344 DL-Methionine.cdx
csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  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
    3.6373    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
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,341)
2346

>  <Formula> (2,341)
C5H11NO2S

>  <MolWeight> (2,341)
149.21134

>  <Cat> (2,341)
S9344

>  <Name> (2,341)
DL-Methionine

>  <Form> (2,341)
free base

>  <CAS> (2,341)
59-51-8

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/09292410502D

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    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
2347

>  <Formula> (2,342)
C15H8O4

>  <MolWeight> (2,342)
252.22162

>  <Cat> (2,342)
S9359

>  <Name> (2,342)
Anthraquinone-2-carboxylic Acid

>  <Form> (2,342)
free base

>  <CAS> (2,342)
117-78-2

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Eugenyl acetate

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free base

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93-28-7

$$$$
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csChFnd80/09292410502D

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Fosfosal

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GLI3

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free base

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6064-83-1

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

$$$$
S9338 Octyl gallate.cdx
csChFnd80/09292410502D

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free base

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1034-01-1

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/09292410502D

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free base

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628-97-7

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/09292410502D

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Indometacin Sodium

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sodium salt trihydrate 

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74252-25-8

>  <URL> (2,347)
http://selleckchem.com/products/.html

$$$$
S5730 Alimemazine Tartrate.cdx
csChFnd80/09292410502D

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Alimemazine Tartrate

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tartrate

>  <CAS> (2,348)
4330-99-8 

>  <URL> (2,348)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/09292410502D

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>  <Cat> (2,349)
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>  <Name> (2,349)
GI254023X

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GI 4023

>  <Target> (2,349)
Immunology & Inflammation related

>  <Form> (2,349)
free base

>  <CAS> (2,349)
260264-93-5

>  <URL> (2,349)
http://selleckchem.com/products/gi254023x.html

$$$$
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>  <Formula> (2,350)
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>  <Cat> (2,350)
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>  <Name> (2,350)
Elbasvir

>  <Synonyms> (2,350)
MK8742

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HCV Protease

>  <Form> (2,350)
free base

>  <CAS> (2,350)
1370468-36-2

>  <URL> (2,350)
http://selleckchem.com/products/elbasvir.html

$$$$
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 20 25  2  0  0  0  0
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 23 26  1  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
2356

>  <Formula> (2,351)
C24H28N2O3

>  <MolWeight> (2,351)
392.49072

>  <Cat> (2,351)
S5654

>  <Name> (2,351)
Indacaterol

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Adrenergic Receptor

>  <Form> (2,351)
free base

>  <CAS> (2,351)
312753-06-3

>  <URL> (2,351)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/09292410502D

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   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8899    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5216    8.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    5.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    5.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7611    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
  6 34  1  1  0  0  0
  7 28  1  1  0  0  0
 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
 12  9  1  6  0  0  0
 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
 18 10  1  6  0  0  0
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 21 13  1  0  0  0  0
 14 16  1  0  0  0  0
 25 14  2  0  0  0  0
 27 14  1  0  0  0  0
 16 22  1  0  0  0  0
 30 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 19 29  1  1  0  0  0
 33 19  1  0  0  0  0
 22 21  2  0  0  0  0
 32 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,352)
2357

>  <Formula> (2,352)
C22H24N3NaO7S

>  <MolWeight> (2,352)
497.49663

>  <Cat> (2,352)
S5657

>  <Name> (2,352)
Ertapenem sodium

>  <Synonyms> (2,352)
MK826

>  <Target> (2,352)
Anti-infection

>  <Form> (2,352)
sodium salt

>  <CAS> (2,352)
153773-82-1

>  <URL> (2,352)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    2.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    2.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444    2.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    7.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    8.8461    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  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
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,353)
2358

>  <Formula> (2,353)
C17H26N4O

>  <MolWeight> (2,353)
302.41454

>  <Cat> (2,353)
S5659

>  <Name> (2,353)
Emedastine

>  <Synonyms> (2,353)
N/A

>  <Target> (2,353)
Histamine Receptor

>  <Form> (2,353)
free base

>  <CAS> (2,353)
87233-61-2

>  <URL> (2,353)
http://selleckchem.com/products/emedastine.html

$$$$
S5661 Tiaprofenic acid.cdx
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6550    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    3.7186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0406    4.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471    3.3270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7046    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    2.3404    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  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
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  6 10  2  0  0  0  0
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  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
2359

>  <Formula> (2,354)
C14H12O3S

>  <MolWeight> (2,354)
260.30828

>  <Cat> (2,354)
S5661

>  <Name> (2,354)
Tiaprofenic acid

>  <Synonyms> (2,354)
Tiaprofensaeure, Acido tiaprofenico

>  <Target> (2,354)
Immunology & Inflammation related

>  <Form> (2,354)
free base

>  <CAS> (2,354)
33005-95-7

>  <URL> (2,354)
http://selleckchem.com/products/tiaprofenic-acid.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    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
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  2  6  1  0  0  0  0
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  2 23  1  6  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 25  1  6  0  0  0
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 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> (2,355)
2360

>  <Formula> (2,355)
C21H28O2

>  <MolWeight> (2,355)
312.44582

>  <Cat> (2,355)
S5709

>  <Name> (2,355)
Norgestrel

>  <Target> (2,355)
CDK

>  <Form> (2,355)
free base

>  <CAS> (2,355)
6533-00-2 

>  <URL> (2,355)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.4928    8.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    8.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4309    6.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,356)
2361

>  <Formula> (2,356)
C17H14F3N3O3S

>  <MolWeight> (2,356)
397.3715696

>  <Cat> (2,356)
S5711

>  <Name> (2,356)
Deracoxib

>  <Synonyms> (2,356)
SC-046

>  <Target> (2,356)
COX

>  <Form> (2,356)
free base

>  <CAS> (2,356)
169590-41-4 

>  <URL> (2,356)
http://selleckchem.com/products/deracoxib.html

$$$$
Tamsulosin.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,357)
2362

>  <Formula> (2,357)
C20H28N2O5S

>  <MolWeight> (2,357)
408.51172

>  <Cat> (2,357)
S1435

>  <Name> (2,357)
Tamsulosin

>  <Target> (2,357)
alpha1 adrenoreceptor

>  <CAS> (2,357)
106133-20-4

>  <URL> (2,357)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,358)
2363

>  <Formula> (2,358)
C21H19N3O5

>  <MolWeight> (2,358)
393.39266

>  <Cat> (2,358)
S5667

>  <Name> (2,358)
Fruquintinib

>  <Target> (2,358)
VEGFRs

>  <CAS> (2,358)
1194506-26-7

>  <URL> (2,358)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,359)
2364

>  <Formula> (2,359)
C20H21N3O2

>  <MolWeight> (2,359)
335.39964

>  <Cat> (2,359)
S8049

>  <Name> (2,359)
Tubastatin A

>  <Target> (2,359)
others

>  <CAS> (2,359)
1252003-15-8

>  <URL> (2,359)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,360)
2365

>  <Formula> (2,360)
C21H20FN3O6S

>  <MolWeight> (2,360)
461.4634032

>  <Cat> (2,360)
S2071

>  <Name> (2,360)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (2,360)
N/A

>  <Target> (2,360)
Others

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
123447-62-1

>  <URL> (2,360)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/09292410502D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
A   23
0.5H2O
M  END
>  <Mol_ID> (2,361)
2366

>  <Formula> (2,361)
C16H23ClN2O3R

>  <MolWeight> (2,361)
326.81842

>  <Cat> (2,361)
S2083

>  <Name> (2,361)
Procaterol HCl

>  <Synonyms> (2,361)
OPC-2009

>  <Target> (2,361)
Adrenergic Receptor

>  <Form> (2,361)
hydrochloride

>  <CAS> (2,361)
62929-91-3

>  <URL> (2,361)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/09292410502D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.1250    3.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3192    4.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8949    4.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8949    5.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6646    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9685    3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0356    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    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  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  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  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,362)
2367

>  <Formula> (2,362)
C20H34AuO9PS

>  <MolWeight> (2,362)
678.483871

>  <Cat> (2,362)
S4307

>  <Name> (2,362)
Auranofin

>  <Synonyms> (2,362)
SKF39162

>  <Target> (2,362)
Others

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
34031-32-8

>  <URL> (2,362)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/09292410502D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6160    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  2  0  0  0  0
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  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
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,363)
2368

>  <Formula> (2,363)
C6H17Cl2N3S

>  <MolWeight> (2,363)
234.19028

>  <Cat> (2,363)
S4320

>  <Name> (2,363)
Dimaprit 2HCl

>  <Synonyms> (2,363)
N/A

>  <Target> (2,363)
Others

>  <Form> (2,363)
Dihydrochloride

>  <CAS> (2,363)
23256-33-9

>  <URL> (2,363)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/09292410502D

 49 52  0  0  0  0  0  0  0  0999 V2000
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 47 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,364)
2369

>  <Formula> (2,364)
C29H27ClN2O14S

>  <MolWeight> (2,364)
695.04768

>  <Cat> (2,364)
S4331

>  <Name> (2,364)
Meclocycline Sulfosalicylate 

>  <Synonyms> (2,364)
N/A

>  <Target> (2,364)
Others

>  <Form> (2,364)
sulfosalicylate

>  <CAS> (2,364)
73816-42-9

>  <URL> (2,364)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  1  0  0  0
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 14 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
  7 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  1 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,365)
2370

>  <Formula> (2,365)
C22H32O3

>  <MolWeight> (2,365)
344.48768

>  <Cat> (2,365)
S4332

>  <Name> (2,365)
Medrysone

>  <Synonyms> (2,365)
N/A

>  <Target> (2,365)
Others

>  <Form> (2,365)
Free Base

>  <CAS> (2,365)
2668-66-8

>  <URL> (2,365)
http://www.selleckchem.com/products/medrysone.html

$$$$

csChFnd80/09292410502D

 32 34  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
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    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
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 11  7  1  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
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
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 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> (2,366)
2371

>  <Formula> (2,366)
C24H26N2O6

>  <MolWeight> (2,366)
438.47304

>  <Cat> (2,366)
S4367

>  <Name> (2,366)
Suxibuzone

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
Others

>  <Form> (2,366)
Free Base

>  <CAS> (2,366)
27470-51-5

>  <URL> (2,366)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/09292410502D

 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
    1.2082    1.4000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  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
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 17 18  1  1  0  0  0
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 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,367)
2372

>  <Formula> (2,367)
C23H34O5

>  <MolWeight> (2,367)
390.51306

>  <Cat> (2,367)
S4396

>  <Name> (2,367)
Digoxigenin

>  <Synonyms> (2,367)
Lanadigigenin

>  <Target> (2,367)
Others

>  <Form> (2,367)
Free Base

>  <CAS> (2,367)
1672-46-4

>  <URL> (2,367)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    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
  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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,368)
2373

>  <Formula> (2,368)
C9H11NO2

>  <MolWeight> (2,368)
165.18914

>  <Cat> (2,368)
S4524

>  <Name> (2,368)
2-Ethoxybenzamide

>  <Synonyms> (2,368)
Ethenzamide

>  <Target> (2,368)
Immunology & Inflamm

>  <Form> (2,368)
Free Base

>  <CAS> (2,368)
938-73-8

>  <URL> (2,368)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/09292410502D

 12 11  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
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    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  2  0  0  0  0
  2  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
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,369)
2374

>  <Formula> (2,369)
C8H15NO3

>  <MolWeight> (2,369)
173.2096

>  <Cat> (2,369)
S4534

>  <Name> (2,369)
6-Acetamidohexanoic acid

>  <Synonyms> (2,369)
6-Acetamidocaproic acid

>  <Target> (2,369)
Others

>  <Form> (2,369)
Free Base

>  <CAS> (2,369)
57-08-9

>  <URL> (2,369)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/09292410502D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    0.0000    2.1000    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
    4.8497    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  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
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,370)
2375

>  <Formula> (2,370)
C9H7NO

>  <MolWeight> (2,370)
145.15798

>  <Cat> (2,370)
S4547

>  <Name> (2,370)
8-Hydroxyquinoline

>  <Synonyms> (2,370)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,370)
Anti-infection

>  <Form> (2,370)
Free Base

>  <CAS> (2,370)
148-24-3

>  <URL> (2,370)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 N   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  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
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  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
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 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,371)
2376

>  <Formula> (2,371)
C11H9I3N2O4

>  <MolWeight> (2,371)
613.91357

>  <Cat> (2,371)
S4563

>  <Name> (2,371)
Diatrizoic acid

>  <Synonyms> (2,371)
Amidotrizoic acid, Diatrizoate

>  <Target> (2,371)
Others

>  <Form> (2,371)
Free Base

>  <CAS> (2,371)
117-96-4

>  <URL> (2,371)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  5  4  1  1  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,372)
2377

>  <Formula> (2,372)
C6H10O6

>  <MolWeight> (2,372)
178.14

>  <Cat> (2,372)
S4676

>  <Name> (2,372)
Gluconolactone

>  <Synonyms> (2,372)
N/A

>  <Target> (2,372)
Others

>  <Form> (2,372)
Free Base

>  <CAS> (2,372)
90-80-2

>  <URL> (2,372)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/09292410502D

 42 44  0  0  0  0  0  0  0  0999 V2000
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 18 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,373)
2378

>  <Formula> (2,373)
C29H37N7O5S

>  <MolWeight> (2,373)
595.71298

>  <Cat> (2,373)
S5078

>  <Name> (2,373)
Osimertinib mesylate

>  <Synonyms> (2,373)
AZD9291 mesylate

>  <Target> (2,373)
EGFR

>  <Form> (2,373)
mesylate

>  <CAS> (2,373)
1421373-66-1

>  <URL> (2,373)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,374)
2379

>  <Formula> (2,374)
C14H14O3

>  <MolWeight> (2,374)
230.25916

>  <Cat> (2,374)
S5177

>  <Name> (2,374)
Naproxen

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
COX

>  <Form> (2,374)
Free Base

>  <CAS> (2,374)
22204-53-1

>  <URL> (2,374)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/09292410502D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,375)
2380

>  <Formula> (2,375)
C18H30N2O4S

>  <MolWeight> (2,375)
370.5068

>  <Cat> (2,375)
S5179

>  <Name> (2,375)
Ropivacaine Mesilate

>  <Synonyms> (2,375)
Ropivacaine Mesylate

>  <Target> (2,375)
Others

>  <Form> (2,375)
Mesilate

>  <CAS> (2,375)
854056-07-8

>  <URL> (2,375)
http://www.selleckchem.com/products/ropivacaine-mesilate.html

$$$$

csChFnd80/09292410502D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   16.2534    1.1648    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  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
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 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  9  1  0  0  0  0
 11 16  1  1  0  0  0
 16 17  1  0  0  0  0
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 12 19  1  6  0  0  0
 13 20  1  1  0  0  0
 14 21  1  6  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  1  0  0  0
  3 26  1  1  0  0  0
  3 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  7 31  2  0  0  0  0
  1 32  1  1  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 33  1  0  0  0  0
 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
 34 40  1  1  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (2,376)
2381

>  <Formula> (2,376)
C40H76N2O12

>  <MolWeight> (2,376)
777.03764

>  <Cat> (2,376)
S5328

>  <Name> (2,376)
Gamithromycin

>  <Synonyms> (2,376)
ML-1709460

>  <Target> (2,376)
Anti-infection

>  <Form> (2,376)
Free Base

>  <CAS> (2,376)
145435-72-9

>  <URL> (2,376)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/09292410502D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
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 33 38  1  0  0  0  0
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 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,377)
2382

>  <Formula> (2,377)
C32H38N4O12S3

>  <MolWeight> (2,377)
766.85872

>  <Cat> (2,377)
S5406

>  <Name> (2,377)
Sultamicillin Tosylate

>  <Synonyms> (2,377)
N/A

>  <Target> (2,377)
Anti-infection

>  <Form> (2,377)
Tosylate

>  <CAS> (2,377)
83105-70-8

>  <URL> (2,377)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
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 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
2383

>  <Formula> (2,378)
C19H17N4NaO2S

>  <MolWeight> (2,378)
388.41865

>  <Cat> (2,378)
S5502

>  <Name> (2,378)
Ilaprazole sodium

>  <Synonyms> (2,378)
IY-81149 sodium

>  <Target> (2,378)
Proton Pump

>  <Form> (2,378)
Sodium Salt

>  <CAS> (2,378)
172152-50-0

>  <URL> (2,378)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    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  2  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  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,379)
2384

>  <Formula> (2,379)
C13H12Cl2O4

>  <MolWeight> (2,379)
303.13798

>  <Cat> (2,379)
S5561

>  <Name> (2,379)
Ethacrynic Acid

>  <Synonyms> (2,379)
N/A

>  <Target> (2,379)
Others

>  <Form> (2,379)
Free Base

>  <CAS> (2,379)
58-54-8

>  <URL> (2,379)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   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
    7.9910    1.4412    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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  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  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,380)
2385

>  <Formula> (2,380)
C19H24ClNO

>  <MolWeight> (2,380)
317.85296

>  <Cat> (2,380)
S5656

>  <Name> (2,380)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,380)
N/A

>  <Target> (2,380)
Histamine Receptor

>  <Form> (2,380)
hydrochloride

>  <CAS> (2,380)
132-18-3

>  <URL> (2,380)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    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  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,381)
2386

>  <Formula> (2,381)
C17H18N3NaO3S

>  <MolWeight> (2,381)
367.39789

>  <Cat> (2,381)
S5658

>  <Name> (2,381)
Omeprazole Sodium

>  <Synonyms> (2,381)
N/A

>  <Target> (2,381)
Proton Pump

>  <Form> (2,381)
Sodium Salt

>  <CAS> (2,381)
95510-70-6

>  <URL> (2,381)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/09292410502D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    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
  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> (2,382)
2387

>  <Formula> (2,382)
C16H21Cl2N3

>  <MolWeight> (2,382)
326.26404

>  <Cat> (2,382)
S5670

>  <Name> (2,382)
Chloropyramine hydrochloride

>  <Synonyms> (2,382)
Halopyramine hydrochloride

>  <Target> (2,382)
Histamine Receptor

>  <Form> (2,382)
hydrochloride

>  <CAS> (2,382)
6170-42-9

>  <URL> (2,382)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/09292410502D

 37 35  0  0  0  0  0  0  0  0999 V2000
    7.4865    5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    4.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    4.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    4.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   10.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    9.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    7.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    7.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    7.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290    7.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    7.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    3.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    3.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    3.5513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    5.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3563    5.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2052    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3053    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4176    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803    1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6300    1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  2  0  0  0  0
  2 13  1  0  0  0  0
  2  5  2  0  0  0  0
  7  2  1  0  0  0  0
 16  3  2  0  0  0  0
  3  7  1  0  0  0  0
  8  3  1  0  0  0  0
 15  4  2  0  0  0  0
  4  6  1  0  0  0  0
  9  4  1  0  0  0  0
 19  5  1  0  0  0  0
 17  8  2  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 21  9  1  0  0  0  0
 10 11  3  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 27 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 30  1  0  0  0  0
 37 32  1  0  0  0  0
 36 33  1  0  0  0  0
 35 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,383)
2388

>  <Formula> (2,383)
C19H28ClN5O12

>  <MolWeight> (2,383)
553.90492

>  <Cat> (2,383)
S5674

>  <Name> (2,383)
Lodoxamide Tromethamine

>  <Synonyms> (2,383)
Alomide, Lodoxamidetromethamine

>  <Target> (2,383)
Immunology & Inflamm

>  <Form> (2,383)
tromethamide salt

>  <CAS> (2,383)
63610-09-3

>  <URL> (2,383)
http://www.selleckchem.com/products/lodoxamide-tromethamine.html

$$$$

csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   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
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   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
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
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 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,384)
2389

>  <Formula> (2,384)
C6H7N5O3

>  <MolWeight> (2,384)
197.15148

>  <Cat> (2,384)
S5677

>  <Name> (2,384)
Xanthopterin Hydrate

>  <Synonyms> (2,384)
N/A

>  <Target> (2,384)
Others

>  <Form> (2,384)
Hydrate

>  <CAS> (2,384)
5979-01-1

>  <URL> (2,384)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,385)
2390

>  <Formula> (2,385)
C15H14O3

>  <MolWeight> (2,385)
242.26986

>  <Cat> (2,385)
S5684

>  <Name> (2,385)
Lapachol

>  <Synonyms> (2,385)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (2,385)
Anti-infection

>  <Form> (2,385)
Free Base

>  <CAS> (2,385)
84-79-7

>  <URL> (2,385)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    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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  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (2,386)
2391

>  <Formula> (2,386)
C22H29FO4

>  <MolWeight> (2,386)
376.4616632

>  <Cat> (2,386)
S5685

>  <Name> (2,386)
Desoximetasone

>  <Synonyms> (2,386)
Desoxymethasone, Desoximetasonum

>  <Target> (2,386)
Glucocorticoid Recep

>  <Form> (2,386)
Free Base

>  <CAS> (2,386)
382-67-2

>  <URL> (2,386)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/09292410502D

 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
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    3.6373    1.4000    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
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  2  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
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M  END
>  <Mol_ID> (2,387)
2392

>  <Formula> (2,387)
C15H8N2O2

>  <MolWeight> (2,387)
248.23622

>  <Cat> (2,387)
S5686

>  <Name> (2,387)
Tryptanthrin

>  <Synonyms> (2,387)
N/A

>  <Target> (2,387)
Immunology & Inflamm

>  <Form> (2,387)
Free Base

>  <CAS> (2,387)
13220-57-0

>  <URL> (2,387)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/09292410502D

 98103  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,388)
2393

>  <Formula> (2,388)
C61H93N19O15S

>  <MolWeight> (2,388)
1364.57442

>  <Cat> (2,388)
S5695

>  <Name> (2,388)
Icatibant Acetate

>  <Synonyms> (2,388)
N/A

>  <Target> (2,388)
Others

>  <Form> (2,388)
Acetate

>  <CAS> (2,388)
138614-30-9

>  <URL> (2,388)
http://www.selleckchem.com/products/icatibant-acetate.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,389)
2394

>  <Formula> (2,389)
C23H33IN2O

>  <MolWeight> (2,389)
480.42539

>  <Cat> (2,389)
S5697

>  <Name> (2,389)
Isopropamide Iodide

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Others

>  <Form> (2,389)
Iodide

>  <CAS> (2,389)
71-81-8

>  <URL> (2,389)
http://www.selleckchem.com/products/isopropamide-Iodide.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,390)
2395

>  <Formula> (2,390)
C19H24N2O6

>  <MolWeight> (2,390)
376.40366

>  <Cat> (2,390)
S5698

>  <Name> (2,390)
Ketorolac tromethamine salt

>  <Synonyms> (2,390)
N/A

>  <Target> (2,390)
COX

>  <Form> (2,390)
tromethamine salt

>  <CAS> (2,390)
74103-07-4

>  <URL> (2,390)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/09292410502D

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 30 35  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,391)
2396

>  <Formula> (2,391)
C33H35FN2O5

>  <MolWeight> (2,391)
558.6398032

>  <Cat> (2,391)
S5715

>  <Name> (2,391)
atorvastatin

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
HMG-CoA Reductase

>  <Form> (2,391)
Free Base

>  <CAS> (2,391)
110862-48-1

>  <URL> (2,391)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,392)
2397

>  <Formula> (2,392)
C22H24N2O2

>  <MolWeight> (2,392)
348.43816

>  <Cat> (2,392)
S5718

>  <Name> (2,392)
Acrivastine

>  <Synonyms> (2,392)
N/A

>  <Target> (2,392)
Histamine Receptor

>  <Form> (2,392)
Free Base

>  <CAS> (2,392)
87848-99-5

>  <URL> (2,392)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,393)
2398

>  <Formula> (2,393)
C13H12N5NaO5S2

>  <MolWeight> (2,393)
405.38465

>  <Cat> (2,393)
S5719

>  <Name> (2,393)
Ceftizoxime sodium

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
Anti-infection

>  <Form> (2,393)
Sodium Salt

>  <CAS> (2,393)
68401-82-1

>  <URL> (2,393)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

csChFnd80/09292410502D

 60 66  0  0  0  0  0  0  0  0999 V2000
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 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,394)
2399

>  <Formula> (2,394)
C38H46F4N6O9S

>  <MolWeight> (2,394)
838.8652528

>  <Cat> (2,394)
S5720

>  <Name> (2,394)
Glecaprevir

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
HCV Protease

>  <Form> (2,394)
Free Base

>  <CAS> (2,394)
1365970-03-1

>  <URL> (2,394)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/09292410502D

 45 49  0  0  0  0  0  0  0  0999 V2000
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 22 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 14 43  2  0  0  0  0
 13 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,395)
2400

>  <Formula> (2,395)
C36H32N2O7

>  <MolWeight> (2,395)
604.64848

>  <Cat> (2,395)
S5722

>  <Name> (2,395)
Oxantel Pamoate

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Anti-infection

>  <Form> (2,395)
pamoate salt

>  <CAS> (2,395)
68813-55-8

>  <URL> (2,395)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/09292410502D

 66 71  0  0  0  0  0  0  0  0999 V2000
    9.2350   10.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8713   10.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5516   10.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8882   12.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8825    9.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686   11.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 64 65  2  0  0  0  0
M  END
>  <Mol_ID> (2,396)
2401

>  <Formula> (2,396)
C48H56N6O8S2

>  <MolWeight> (2,396)
909.12364

>  <Cat> (2,396)
S5736

>  <Name> (2,396)
Benzathine penicilline

>  <Synonyms> (2,396)
benzathine penicillin G

>  <Target> (2,396)
Anti-infection

>  <Form> (2,396)
Free Base

>  <CAS> (2,396)
1538-09-6 

>  <URL> (2,396)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    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  6  2  0  0  0  0
  2  3  2  0  0  0  0
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 27 23  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,397)
2402

>  <Formula> (2,397)
C20H24Cl2N2O3

>  <MolWeight> (2,397)
411.32216

>  <Cat> (2,397)
S5737

>  <Name> (2,397)
Diclofenac Epolamine

>  <Synonyms> (2,397)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,397)
Immunology & Inflamm

>  <Form> (2,397)
Epolamine

>  <CAS> (2,397)
119623-66-4

>  <URL> (2,397)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/09292410502D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 17 30  1  6  0  0  0
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 17 20  1  0  0  0  0
 12 13  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  6  0  0  0
 18 19  2  0  0  0  0
 50 53  1  1  0  0  0
 50 54  1  6  0  0  0
 49 55  1  1  0  0  0
 27 19  1  0  0  0  0
 48 56  1  6  0  0  0
 22 57  1  6  0  0  0
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 59 60  2  0  0  0  0
  2  3  1  0  0  0  0
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  1 61  1  0  0  0  0
 34 62  1  6  0  0  0
M  END
>  <Mol_ID> (2,398)
2403

>  <Formula> (2,398)
C43H74N2O14

>  <MolWeight> (2,398)
843.05266

>  <Cat> (2,398)
S5744

>  <Name> (2,398)
Spiramycin I

>  <Synonyms> (2,398)
foromacidin A

>  <Target> (2,398)
Anti-infection

>  <Form> (2,398)
Free Base

>  <CAS> (2,398)
24916-50-5

>  <URL> (2,398)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/09292410502D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,399)
2404

>  <Formula> (2,399)
C16H22N2O6S

>  <MolWeight> (2,399)
370.42068

>  <Cat> (2,399)
S5747

>  <Name> (2,399)
Morantel tartrate

>  <Synonyms> (2,399)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (2,399)
AChR

>  <Form> (2,399)
tartrate

>  <CAS> (2,399)
26155-31-7

>  <URL> (2,399)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/09292410502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,400)
2405

>  <Formula> (2,400)
C24H19FN2O3

>  <MolWeight> (2,400)
402.4176632

>  <Cat> (2,400)
S5753

>  <Name> (2,400)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (2,400)
N/A

>  <Target> (2,400)
Immunology & Inflamm

>  <Form> (2,400)
Free Base

>  <CAS> (2,400)
866460-33-5

>  <URL> (2,400)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/09292410502D

 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
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    6.3537    0.0000 N   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
    2.0969    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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> (2,401)
2406

>  <Formula> (2,401)
C16H20N7O6PS

>  <MolWeight> (2,401)
469.412061

>  <Cat> (2,401)
S5754

>  <Name> (2,401)
Baricitinib phosphate

>  <Synonyms> (2,401)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (2,401)
JAK

>  <Form> (2,401)
phosphate

>  <CAS> (2,401)
1187595-84-1

>  <URL> (2,401)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    7.2746    0.0000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    2.4249    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
    0.0000    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
  3  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  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,402)
2407

>  <Formula> (2,402)
C10H12O2

>  <MolWeight> (2,402)
164.20108

>  <Cat> (2,402)
S5757

>  <Name> (2,402)
Isoeugenol

>  <Synonyms> (2,402)
4-Propenylguaiacol

>  <Target> (2,402)
Anti-infection

>  <Form> (2,402)
Free Base

>  <CAS> (2,402)
97-54-1

>  <URL> (2,402)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,403)
2408

>  <Formula> (2,403)
C6H8O7

>  <MolWeight> (2,403)
192.12352

>  <Cat> (2,403)
S5761

>  <Name> (2,403)
Citric acid

>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
Others

>  <Form> (2,403)
Free Base

>  <CAS> (2,403)
77-92-9

>  <URL> (2,403)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3647    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345    5.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    3.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5766    3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4058    4.3677    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  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  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  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
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,404)
2409

>  <Formula> (2,404)
C22H21N3O2

>  <MolWeight> (2,404)
359.42104

>  <Cat> (2,404)
S5764

>  <Name> (2,404)
YM 90709

>  <Synonyms> (2,404)
N/A

>  <Target> (2,404)
IL Receptor

>  <Form> (2,404)
Free Base

>  <CAS> (2,404)
163769-88-8

>  <URL> (2,404)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6396    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    4.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0662    3.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1181    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5518    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.9866    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4924    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601    0.0000    0.0000 Br  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  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
  8 19  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 21 22  1  0  0  0  0
  6  4  1  0  0  0  0
 11 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,405)
2410

>  <Formula> (2,405)
C17H22BrNO4

>  <MolWeight> (2,405)
384.26488

>  <Cat> (2,405)
S5768

>  <Name> (2,405)
Fenoterol hydrobromide

>  <Synonyms> (2,405)
Phenoterol hydrobromide

>  <Target> (2,405)
Adrenergic Receptor

>  <Form> (2,405)
hydrobromide

>  <CAS> (2,405)
1944-12-3

>  <URL> (2,405)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6613    3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    4.2313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4431    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    4.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    3.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7239    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9363    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3716    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5694    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,406)
2411

>  <Formula> (2,406)
C17H21NO4

>  <MolWeight> (2,406)
303.35294

>  <Cat> (2,406)
S5769

>  <Name> (2,406)
Fenoterol

>  <Synonyms> (2,406)
Phenoterol

>  <Target> (2,406)
Adrenergic Receptor

>  <Form> (2,406)
Free Base

>  <CAS> (2,406)
13392-18-2 

>  <URL> (2,406)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,407)
2412

>  <Formula> (2,407)
C6H11NOS2

>  <MolWeight> (2,407)
177.28764

>  <Cat> (2,407)
S5771

>  <Name> (2,407)
sulforaphane

>  <Synonyms> (2,407)
N/A

>  <Target> (2,407)
Nrf2

>  <Form> (2,407)
Free Base

>  <CAS> (2,407)
4478-93-7

>  <URL> (2,407)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,408)
2413

>  <Formula> (2,408)
C19H12F3NO3S2

>  <MolWeight> (2,408)
423.4286896

>  <Cat> (2,408)
S5774

>  <Name> (2,408)
CY-09

>  <Synonyms> (2,408)
N/A

>  <Target> (2,408)
Immunology & Inflamm

>  <Form> (2,408)
Free Base

>  <CAS> (2,408)
1073612-91-5

>  <URL> (2,408)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,409)
2414

>  <Formula> (2,409)
C13H11N3

>  <MolWeight> (2,409)
209.24654

>  <Cat> (2,409)
S5776

>  <Name> (2,409)
Proflavine

>  <Synonyms> (2,409)
3,6-Diaminoacridine

>  <Target> (2,409)
Anti-infection

>  <Form> (2,409)
Free Base

>  <CAS> (2,409)
92-62-6

>  <URL> (2,409)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
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 10  9  1  6  0  0  0
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M  END
>  <Mol_ID> (2,410)
2415

>  <Formula> (2,410)
C35H36ClNO3S

>  <MolWeight> (2,410)
586.18324

>  <Cat> (2,410)
S5783

>  <Name> (2,410)
Montelukast

>  <Synonyms> (2,410)
N/A

>  <Target> (2,410)
LTR

>  <Form> (2,410)
Free Base

>  <CAS> (2,410)
158966-92-8

>  <URL> (2,410)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/09292410502D

102111  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,411)
2416

>  <Formula> (2,411)
C66H75Cl2N9O24

>  <MolWeight> (2,411)
1449.2536

>  <Cat> (2,411)
S5784

>  <Name> (2,411)
Vancomycin

>  <Synonyms> (2,411)
N/A

>  <Target> (2,411)
Anti-infection

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
1404-90-6

>  <URL> (2,411)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,412)
2417

>  <Formula> (2,412)
C22H23N5O

>  <MolWeight> (2,412)
373.45092

>  <Cat> (2,412)
S5793

>  <Name> (2,412)
Motesanib (AMG-706)

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
VEGFR

>  <Form> (2,412)
Free Base

>  <CAS> (2,412)
453562-69-1

>  <URL> (2,412)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/09292410502D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,413)
2418

>  <Formula> (2,413)
C8H15N3O4

>  <MolWeight> (2,413)
217.2224

>  <Cat> (2,413)
S5801

>  <Name> (2,413)
Ala-Gln

>  <Synonyms> (2,413)
l-alanyl-l-glutamine

>  <Target> (2,413)
Others

>  <Form> (2,413)
Free Base

>  <CAS> (2,413)
39537-23-0

>  <URL> (2,413)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/09292410502D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
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  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
2419

>  <Formula> (2,414)
C5H10N2O2S

>  <MolWeight> (2,414)
162.2101

>  <Cat> (2,414)
S5804

>  <Name> (2,414)
N-Acetylcysteine amide

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
Immunology & Inflamm

>  <Form> (2,414)
Free Base

>  <CAS> (2,414)
38520-57-9

>  <URL> (2,414)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/09292410502D

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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,415)
2420

>  <Formula> (2,415)
C22H28ClNO5

>  <MolWeight> (2,415)
421.91442

>  <Cat> (2,415)
S5812

>  <Name> (2,415)
Choline Fenofibrate

>  <Synonyms> (2,415)
N/A

>  <Target> (2,415)
PPAR

>  <Form> (2,415)
Free Base

>  <CAS> (2,415)
856676-23-8

>  <URL> (2,415)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/09292410502D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,416)
2421

>  <Formula> (2,416)
C12H17N3O3S

>  <MolWeight> (2,416)
283.34668

>  <Cat> (2,416)
S5814

>  <Name> (2,416)
cariporide

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
Sodium Channel

>  <Form> (2,416)
Free Base

>  <CAS> (2,416)
159138-80-4

>  <URL> (2,416)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/09292410502D

 87 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,417)
2422

>  <Formula> (2,417)
C75H70N6O6

>  <MolWeight> (2,417)
1151.3949

>  <Cat> (2,417)
S5816

>  <Name> (2,417)
pyrvinium

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Anti-infection

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
3546-41-6

>  <URL> (2,417)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   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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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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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 16 19  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 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  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
 26 31  2  0  0  0  0
 18 26  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,418)
2423

>  <Formula> (2,418)
C25H29N3O3

>  <MolWeight> (2,418)
419.51606

>  <Cat> (2,418)
S5819

>  <Name> (2,418)
MRE-269(ACT-333679) 

>  <Synonyms> (2,418)
N/A

>  <Target> (2,418)
Immunology & Inflamm

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
475085-57-5

>  <URL> (2,418)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4255    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    8.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6287    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8501    0.0000    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  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  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  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  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,419)
2424

>  <Formula> (2,419)
C19H20O4

>  <MolWeight> (2,419)
312.3597

>  <Cat> (2,419)
S5822

>  <Name> (2,419)
Butyl benzyl phthalate

>  <Synonyms> (2,419)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (2,419)
Others

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
85-68-7

>  <URL> (2,419)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/09292410502D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   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
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   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
   14.5492    1.4000    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
   12.1244    1.4000    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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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,420)
2425

>  <Formula> (2,420)
C17H34O4

>  <MolWeight> (2,420)
302.44946

>  <Cat> (2,420)
S5829

>  <Name> (2,420)
Monomyristin

>  <Synonyms> (2,420)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (2,420)
Anti-infection

>  <Form> (2,420)
Free Base

>  <CAS> (2,420)
589-68-4

>  <URL> (2,420)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/09292410502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6658    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3706    0.5694    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
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  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
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  7  9  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,421)
2426

>  <Formula> (2,421)
C24H29N5O3

>  <MolWeight> (2,421)
435.51876

>  <Cat> (2,421)
S8772

>  <Name> (2,421)
LY 3200882 

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
TGF-beta/Smad

>  <Form> (2,421)
Free Base

>  <CAS> (2,421)
1898283-02-7

>  <URL> (2,421)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    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 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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (2,422)
2427

>  <Formula> (2,422)
C25H27N5O2

>  <MolWeight> (2,422)
429.51418

>  <Cat> (2,422)
S8777

>  <Name> (2,422)
Evobrutinib

>  <Synonyms> (2,422)
M-2951, MSC-2364447C

>  <Target> (2,422)
BTK

>  <Form> (2,422)
Free Base

>  <CAS> (2,422)
1415823-73-2

>  <URL> (2,422)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,423)
2428

>  <Formula> (2,423)
C29H25N3O4S

>  <MolWeight> (2,423)
511.5915

>  <Cat> (2,423)
S8790

>  <Name> (2,423)
ML385

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
Nrf2

>  <Form> (2,423)
Free Base

>  <CAS> (2,423)
846557-71-9

>  <URL> (2,423)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,424)
2429

>  <Formula> (2,424)
C22H21F3N6O2

>  <MolWeight> (2,424)
458.4363496

>  <Cat> (2,424)
S8801

>  <Name> (2,424)
CC-90003

>  <Synonyms> (2,424)
N/A

>  <Target> (2,424)
ERK

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
1621999-82-3

>  <URL> (2,424)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,425)
2430

>  <Formula> (2,425)
C17H13ClN2O3

>  <MolWeight> (2,425)
328.74972

>  <Cat> (2,425)
S8813

>  <Name> (2,425)
LIT-927

>  <Synonyms> (2,425)
N/A

>  <Target> (2,425)
CXCR

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
2172879-52-4

>  <URL> (2,425)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/09292410502D

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    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    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  2  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,426)
2431

>  <Formula> (2,426)
C17H11NO7

>  <MolWeight> (2,426)
341.27174

>  <Cat> (2,426)
S9193

>  <Name> (2,426)
Aristolochic acid A

>  <Synonyms> (2,426)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,426)
Others

>  <Form> (2,426)
Free Base

>  <CAS> (2,426)
313-67-7

>  <URL> (2,426)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/09292410502D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    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
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    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  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  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
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
2432

>  <Formula> (2,427)
C10H15I

>  <MolWeight> (2,427)
262.13057

>  <Cat> (2,427)
S9371

>  <Name> (2,427)
1-Iodoadamantane

>  <Synonyms> (2,427)
Adamantyl iodide

>  <Target> (2,427)
Others

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
768-93-4

>  <URL> (2,427)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4192    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6369    2.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2306    2.0846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8720    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    6.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8441    5.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6225    7.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    8.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    7.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    6.3160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0473    7.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    5.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814    6.3213    0.0000 O   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  6  0  0  0
  6  8  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  1  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
2433

>  <Formula> (2,428)
C12H22O11

>  <MolWeight> (2,428)
342.29648

>  <Cat> (2,428)
S9448

>  <Name> (2,428)
D-(+)-Turanose

>  <Synonyms> (2,428)
N/A

>  <Target> (2,428)
Others

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
547-25-1

>  <URL> (2,428)
http://www.selleckchem.com/products/d-turanose.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    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  2  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
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,429)
2434

>  <Formula> (2,429)
C6H6N2O2

>  <MolWeight> (2,429)
138.12404

>  <Cat> (2,429)
S9449

>  <Name> (2,429)
Urocanic acid

>  <Synonyms> (2,429)
N/A

>  <Target> (2,429)
Others

>  <Form> (2,429)
Free Base

>  <CAS> (2,429)
104-98-3

>  <URL> (2,429)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.8768    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    3.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    2.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6191    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    2.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    0.6725    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  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 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  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,430)
2435

>  <Formula> (2,430)
C15H21N5O3

>  <MolWeight> (2,430)
319.35894

>  <Cat> (2,430)
S9466

>  <Name> (2,430)
Methenamine Hippurate

>  <Synonyms> (2,430)
N/A

>  <Target> (2,430)
N/A

>  <Form> (2,430)
Hippurate

>  <CAS> (2,430)
5714-73-8

>  <URL> (2,430)
N/A

$$$$

csChFnd80/09292410502D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6428    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    3.9154    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4334    1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    3.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.2421    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.6805    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557    2.9421    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  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,431)
2436

>  <Formula> (2,431)
C12H21N5O3

>  <MolWeight> (2,431)
283.32684

>  <Cat> (2,431)
S9472

>  <Name> (2,431)
Oxtriphylline

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
N/A

>  <Form> (2,431)
Free Base

>  <CAS> (2,431)
4499-40-5

>  <URL> (2,431)
N/A

$$$$

csChFnd80/09292410502D

 48 51  0  0  0  0  0  0  0  0999 V2000
    9.5306    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3183    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1059    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6810    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    4.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1059    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   12.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9781   11.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    9.9898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1206    9.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 21  1  0  0  0  0
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 43 44  2  0  0  0  0
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 42 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 42  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,432)
2437

>  <Formula> (2,432)
C31H42O17

>  <MolWeight> (2,432)
686.65498

>  <Cat> (2,432)
S9473

>  <Name> (2,432)
Nuzhenide

>  <Synonyms> (2,432)
Specnuezhenide

>  <Target> (2,432)
Others

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
39011-92-2

>  <URL> (2,432)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
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 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
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M  END
>  <Mol_ID> (2,433)
2438

>  <Formula> (2,433)
C17H26O11

>  <MolWeight> (2,433)
406.38174

>  <Cat> (2,433)
S9474

>  <Name> (2,433)
Acetylharpagide

>  <Synonyms> (2,433)
N/A

>  <Target> (2,433)
Immunology & Inflamm

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
6926-14-3

>  <URL> (2,433)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/09292410502D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
 19  1  1  0  0  0  0
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 12  5  1  0  0  0  0
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 16  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 15  9  1  0  0  0  0
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 20 10  1  0  0  0  0
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 24 17  1  0  0  0  0
 27 19  1  0  0  0  0
 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,434)
2439

>  <Formula> (2,434)
C27H45NO2

>  <MolWeight> (2,434)
415.6517

>  <Cat> (2,434)
S9475

>  <Name> (2,434)
Hupehenine

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
Others

>  <Form> (2,434)
Free Base

>  <CAS> (2,434)
98243-57-3

>  <URL> (2,434)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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Free Base

>  <CAS> (2,435)
125675-09-4

>  <URL> (2,435)
http://www.selleckchem.com/products/blinin.html

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>  <Formula> (2,436)
C26H44O8

>  <MolWeight> (2,436)
484.62276

>  <Cat> (2,436)
S9484

>  <Name> (2,436)
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>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
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>  <Form> (2,436)
Free Base

>  <CAS> (2,436)
59219-65-7

>  <URL> (2,436)
http://www.selleckchem.com/products/darutoside.html

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>  <MolWeight> (2,437)
428.47492

>  <Cat> (2,437)
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N/A

>  <Target> (2,437)
Others

>  <Form> (2,437)
Free Base

>  <CAS> (2,437)
72463-77-5

>  <URL> (2,437)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

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>  <Formula> (2,438)
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>  <MolWeight> (2,438)
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>  <Cat> (2,438)
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>  <Name> (2,438)
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>  <Synonyms> (2,438)
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>  <Target> (2,438)
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>  <Form> (2,438)
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>  <CAS> (2,438)
136085-37-5

>  <URL> (2,438)
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$$$$

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 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,439)
2444

>  <Formula> (2,439)
C30H48O6

>  <MolWeight> (2,439)
504.69852

>  <Cat> (2,439)
S9502

>  <Name> (2,439)
Madecassic acid

>  <Synonyms> (2,439)
Brahmic acid

>  <Target> (2,439)
Immunology & Inflamm

>  <Form> (2,439)
Free Base

>  <CAS> (2,439)
2438-80-4

>  <URL> (2,439)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/09292410502D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
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 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
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  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,440)
2445

>  <Formula> (2,440)
C30H46O3

>  <MolWeight> (2,440)
454.68444

>  <Cat> (2,440)
S9505

>  <Name> (2,440)
Oleanonic Acid

>  <Synonyms> (2,440)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,440)
Others

>  <Form> (2,440)
Free Base

>  <CAS> (2,440)
17990-42-0

>  <URL> (2,440)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/09292410502D

 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
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    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> (2,441)
2446

>  <Formula> (2,441)
C8H11NO3

>  <MolWeight> (2,441)
169.17784

>  <Cat> (2,441)
S9507

>  <Name> (2,441)
(?)-Norepinephrine

>  <Synonyms> (2,441)
Arterenol, Levarterenol

>  <Target> (2,441)
Adrenergic Receptor

>  <Form> (2,441)
Free Base

>  <CAS> (2,441)
51-41-2

>  <URL> (2,441)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/09292410502D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,442)
2447

>  <Formula> (2,442)
C44H64O24

>  <MolWeight> (2,442)
976.96456

>  <Cat> (2,442)
S9511

>  <Name> (2,442)
Crocin I

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Others

>  <Form> (2,442)
Free Base

>  <CAS> (2,442)
94238-00-3

>  <URL> (2,442)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/09292410502D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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 10  6  1  0  0  0  0
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 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
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 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
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 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
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 18 30  1  6  0  0  0
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M  END
>  <Mol_ID> (2,443)
2448

>  <Formula> (2,443)
C30H48O5

>  <MolWeight> (2,443)
488.69912

>  <Cat> (2,443)
S9514

>  <Name> (2,443)
Rotundic acid

>  <Synonyms> (2,443)
Rutundic acid

>  <Target> (2,443)
Others

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
20137-37-5

>  <URL> (2,443)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,444)
2449

>  <Formula> (2,444)
C30H50O2

>  <MolWeight> (2,444)
442.7168

>  <Cat> (2,444)
S9551

>  <Name> (2,444)
Uvaol

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
545-46-0

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,445)
2450

>  <Formula> (2,445)
C17H16O5

>  <MolWeight> (2,445)
300.30594

>  <Cat> (2,445)
S9552

>  <Name> (2,445)
Farrerol

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
Others

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
24211-30-1

>  <URL> (2,445)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,446)
2451

>  <Formula> (2,446)
C15H22O2

>  <MolWeight> (2,446)
234.33398

>  <Cat> (2,446)
S9554

>  <Name> (2,446)
Bakkenolide A

>  <Synonyms> (2,446)
Fukinanolid

>  <Target> (2,446)
Others

>  <Form> (2,446)
Free Base

>  <CAS> (2,446)
19906-72-0

>  <URL> (2,446)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/09292410502D

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   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1259    5.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  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  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  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  1  0  0  0
 14 16  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
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,447)
2452

>  <Formula> (2,447)
C17H24BrNO4

>  <MolWeight> (2,447)
386.28076

>  <Cat> (2,447)
S9560

>  <Name> (2,447)
Anisodamine Hydrobromide

>  <Synonyms> (2,447)
6-Hydroxyhyoscyamine 

>  <Target> (2,447)
Immunology & Inflamm

>  <Form> (2,447)
Hydrobromide

>  <CAS> (2,447)
55449-49-5

>  <URL> (2,447)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/09292410502D

 15 16  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 O   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
    6.0622    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
    3.6373    0.0000    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
    2.4249    3.5000    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
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,448)
2453

>  <Formula> (2,448)
C10H8O5

>  <MolWeight> (2,448)
208.16752

>  <Cat> (2,448)
S9503

>  <Name> (2,448)
Fraxetin

>  <Synonyms> (2,448)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (2,448)
Others

>  <Form> (2,448)
free base

>  <CAS> (2,448)
574-84-5

>  <URL> (2,448)
http://selleckchem.com/products/.html

$$$$

csChFnd80/09292410502D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   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
   10.9119    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
    8.4870    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
    6.0622    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  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    2.1000    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  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  2  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
M  END
>  <Mol_ID> (2,449)
2454

>  <Formula> (2,449)
C12H20O4

>  <MolWeight> (2,449)
228.2848

>  <Cat> (2,449)
S6163

>  <Name> (2,449)
Traumatic acid

>  <Synonyms> (2,449)
trans-2-dodecenedioic acid

>  <Target> (2,449)
Others

>  <Form> (2,449)
free base

>  <CAS> (2,449)
6402-36-4

>  <URL> (2,449)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/09292410502D

 13 13  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
    2.4249    1.4000    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    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
    2.4249    0.0000    0.0000 O   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
    6.0622    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
    7.2746    1.4000    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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    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
M  END
>  <Mol_ID> (2,450)
2455

>  <Formula> (2,450)
C12H18O

>  <MolWeight> (2,450)
178.27072

>  <Cat> (2,450)
S6173

>  <Name> (2,450)
Amylmetacresol

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Anti-infection

>  <Form> (2,450)
free base

>  <CAS> (2,450)
1300-94-3

>  <URL> (2,450)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/09292410502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    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
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    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
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   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
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    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
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   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
    8.4000    2.4249    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
  1  2  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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  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
 11 13  1  0  0  0  0
 12 14  2  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  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> (2,451)
2456

>  <Formula> (2,451)
C20H32O2

>  <MolWeight> (2,451)
304.46688

>  <Cat> (2,451)
S6185

>  <Name> (2,451)
Arachidonic acid

>  <Synonyms> (2,451)
Arachidonate

>  <Target> (2,451)
Immunology & Inflamm

>  <Form> (2,451)
free base

>  <CAS> (2,451)
506-32-1

>  <URL> (2,451)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    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
M  END
>  <Mol_ID> (2,452)
2457

>  <Formula> (2,452)
C7H7NO2

>  <MolWeight> (2,452)
137.13598

>  <Cat> (2,452)
S6231

>  <Name> (2,452)
Methyl nicotinate

>  <Synonyms> (2,452)
methyl pyridine-3-carboxylate

>  <Target> (2,452)
Others

>  <Form> (2,452)
free base

>  <CAS> (2,452)
93-60-7

>  <URL> (2,452)
http://www.selleck.cn/products/methyl-nicotinate.html

$$$$

csChFnd80/09292410502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6841    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4979    0.0000 Cl  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  1  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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 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
 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
M  END
>  <Mol_ID> (2,453)
2458

>  <Formula> (2,453)
C25H46ClN

>  <MolWeight> (2,453)
396.09244

>  <Cat> (2,453)
S6015

>  <Name> (2,453)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
Others

>  <Form> (2,453)
hydrate

>  <CAS> (2,453)
122-18-9

>  <URL> (2,453)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/09292410502D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.9249    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    6.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    5.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    7.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378    7.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019    4.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    6.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380    8.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380    6.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503    8.3677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0893    5.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    4.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    4.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6557    2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0113    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6090    8.3948    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1298    0.0094    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  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 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,454)
2459

>  <Formula> (2,454)
C20H12N2Na2O7S2

>  <MolWeight> (2,454)
502.42802

>  <Cat> (2,454)
S6033

>  <Name> (2,454)
Azo Rubine

>  <Synonyms> (2,454)
N/A

>  <Target> (2,454)
Others

>  <Form> (2,454)
free base

>  <CAS> (2,454)
3567-69-9

>  <URL> (2,454)
http://www.selleck.cn/products/azo-rubine.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    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 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,455)
2460

>  <Formula> (2,455)
C15H24

>  <MolWeight> (2,455)
204.35106

>  <Cat> (2,455)
S6058

>  <Name> (2,455)
¦Â-Caryophyllene

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
Immunology & Inflamm

>  <Form> (2,455)
free base

>  <CAS> (2,455)
87-44-5

>  <URL> (2,455)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  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
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,456)
2461

>  <Formula> (2,456)
C7H6Cl2O

>  <MolWeight> (2,456)
177.02794

>  <Cat> (2,456)
S6067

>  <Name> (2,456)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Anti-infection

>  <Form> (2,456)
free base

>  <CAS> (2,456)
1777-82-8

>  <URL> (2,456)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/09292410502D

 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
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,457)
2462

>  <Formula> (2,457)
C22H26N2O9

>  <MolWeight> (2,457)
462.44984

>  <Cat> (2,457)
S6068

>  <Name> (2,457)
Doxycycline monohydrate

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
Anti-infection

>  <Form> (2,457)
monohydrate

>  <CAS> (2,457)
17086-28-1

>  <URL> (2,457)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   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
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    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
    7.0000    4.8497    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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  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
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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
  2  5  2  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  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
2463

>  <Formula> (2,458)
C14H11Cl2NO2

>  <MolWeight> (2,458)
296.14864

>  <Cat> (2,458)
S6073

>  <Name> (2,458)
Diclofenac acid

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
COX

>  <Form> (2,458)
free base

>  <CAS> (2,458)
15307-86-5

>  <URL> (2,458)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    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  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
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
2464

>  <Formula> (2,459)
C10H18O

>  <MolWeight> (2,459)
154.24932

>  <Cat> (2,459)
S6118

>  <Name> (2,459)
Terpinen-4-ol

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
Anti-infection

>  <Form> (2,459)
free base

>  <CAS> (2,459)
562-74-3

>  <URL> (2,459)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/09292410502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    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 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
2465

>  <Formula> (2,460)
C15H26O

>  <MolWeight> (2,460)
222.36634

>  <Cat> (2,460)
S6136

>  <Name> (2,460)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Immunology & Inflamm

>  <Form> (2,460)
free base

>  <CAS> (2,460)
515-69-5

>  <URL> (2,460)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/09292410502D

 13 12  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
    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
    4.8497    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
    2.4249    4.2000    0.0000 O   0  5  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
    4.8497    0.0000    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    4.2000    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    0.0000 Na  0  3  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
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,461)
2466

>  <Formula> (2,461)
C8H7NaO4

>  <MolWeight> (2,461)
190.12855

>  <Cat> (2,461)
S6235

>  <Name> (2,461)
Sodium dehydroacetate

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
Anti-infection

>  <Form> (2,461)
free base

>  <CAS> (2,461)
4418-26-2

>  <URL> (2,461)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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    0.0000    0.0000 O   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
    6.0622    1.4000    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
    0.0000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,462)
2467

>  <Formula> (2,462)
C5H8O3

>  <MolWeight> (2,462)
116.11522

>  <Cat> (2,462)
S6243

>  <Name> (2,462)
Ethyl pyruvate

>  <Synonyms> (2,462)
CTI-01

>  <Target> (2,462)
Immunology & Inflamm

>  <Form> (2,462)
free base

>  <CAS> (2,462)
617-35-6

>  <URL> (2,462)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/09292410502D

  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> (2,463)
2468

>  <Formula> (2,463)
C6H5NO2

>  <MolWeight> (2,463)
123.1094

>  <Cat> (2,463)
S6249

>  <Name> (2,463)
Picolinic acid (PCL 016)

>  <Synonyms> (2,463)
N/A

>  <Target> (2,463)
Immunology & Inflamm

>  <Form> (2,463)
free base

>  <CAS> (2,463)
98-98-6

>  <URL> (2,463)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/09292410502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   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
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    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    0.0000    0.0000 O   0  0  0  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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,464)
2469

>  <Formula> (2,464)
C8H15NO6

>  <MolWeight> (2,464)
221.2078

>  <Cat> (2,464)
S6257

>  <Name> (2,464)
N-Acetylglucosamine

>  <Synonyms> (2,464)
GlcNAc

>  <Target> (2,464)
Others

>  <Form> (2,464)
free base

>  <CAS> (2,464)
7512-17-6

>  <URL> (2,464)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/09292410502D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    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  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,465)
2470

>  <Formula> (2,465)
C10H16

>  <MolWeight> (2,465)
136.23404

>  <Cat> (2,465)
S6275

>  <Name> (2,465)
(?)-¦Â-Pinene

>  <Synonyms> (2,465)
Nopinene

>  <Target> (2,465)
Others

>  <Form> (2,465)
free base

>  <CAS> (2,465)
18172-67-3

>  <URL> (2,465)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/09292410502D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   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
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,466)
2471

>  <Formula> (2,466)
CNNaS

>  <MolWeight> (2,466)
81.07217

>  <Cat> (2,466)
S6281

>  <Name> (2,466)
Sodium Thiocyanate

>  <Synonyms> (2,466)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (2,466)
Others

>  <Form> (2,466)
free base

>  <CAS> (2,466)
540-72-7

>  <URL> (2,466)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/09292410502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    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  1  0  0  0  0
  1  5  1  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
M  END
>  <Mol_ID> (2,467)
2472

>  <Formula> (2,467)
C8H20BrN

>  <MolWeight> (2,467)
210.1551

>  <Cat> (2,467)
S6284

>  <Name> (2,467)
Tetraethylammonium bromide

>  <Synonyms> (2,467)
TEAB, TEA bromide

>  <Target> (2,467)
Potassium Channel

>  <Form> (2,467)
bromide

>  <CAS> (2,467)
71-91-0

>  <URL> (2,467)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/09292410502D

 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
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    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
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 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> (2,468)
2473

>  <Formula> (2,468)
C26H38Cl2N10O4

>  <MolWeight> (2,468)
625.55052

>  <Cat> (2,468)
S6288

>  <Name> (2,468)
Chlorhexidine diacetate

>  <Synonyms> (2,468)
Hibitane diacetate

>  <Target> (2,468)
Anti-infection

>  <Form> (2,468)
diacetate

>  <CAS> (2,468)
56-95-1

>  <URL> (2,468)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    4.2000    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
    2.4249    1.4000    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
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  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
M  END
>  <Mol_ID> (2,469)
2474

>  <Formula> (2,469)
C9H10O4

>  <MolWeight> (2,469)
182.1733

>  <Cat> (2,469)
S6338

>  <Name> (2,469)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (2,469)
Dihydrocaffeic acid

>  <Target> (2,469)
Others

>  <Form> (2,469)
free base

>  <CAS> (2,469)
1078-61-1

>  <URL> (2,469)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    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  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    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  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,470)
2475

>  <Formula> (2,470)
C6H10O7

>  <MolWeight> (2,470)
194.1394

>  <Cat> (2,470)
S6343

>  <Name> (2,470)
D-Glucuronic acid

>  <Synonyms> (2,470)
D-Glucopyranuronic Acid

>  <Target> (2,470)
Others

>  <Form> (2,470)
free base

>  <CAS> (2,470)
6556-12-3

>  <URL> (2,470)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/09292410502D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3839    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8798    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    7.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7199    6.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.0000    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  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  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 11  1  0  0  0  0
 14 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 15  1  0  0  0  0
 18 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 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 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,471)
2476

>  <Formula> (2,471)
C25H23FN8O2S2

>  <MolWeight> (2,471)
550.6309232

>  <Cat> (2,471)
S7564

>  <Name> (2,471)
SAR125844

>  <Synonyms> (2,471)
N/A

>  <Target> (2,471)
c-Met

>  <Form> (2,471)
free base

>  <CAS> (2,471)
1116743-46-4

>  <URL> (2,471)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    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 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    4.9000    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
    3.6373    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
  6  7  1  0  0  0  0
  4  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  2  0  0  0  0
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 22 23  2  0  0  0  0
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 24 19  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (2,472)
2477

>  <Formula> (2,472)
C27H25N5O2

>  <MolWeight> (2,472)
451.5197

>  <Cat> (2,472)
S8755

>  <Name> (2,472)
AZ304

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
Raf

>  <Form> (2,472)
free base

>  <CAS> (2,472)
942507-42-8

>  <URL> (2,472)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/09292410502D

 33 37  0  0  0  0  0  0  0  0999 V2000
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JAK

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1622902-68-4

>  <URL> (2,474)
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2248003-60-1

>  <URL> (2,475)
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  1  6  1  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> (2,477)
2482

>  <Formula> (2,477)
C6H11NO2

>  <MolWeight> (2,477)
129.15704

>  <Cat> (2,477)
S6322

>  <Name> (2,477)
Pipecolic acid

>  <Synonyms> (2,477)
piperidine-2-carboxylic acid

>  <Target> (2,477)
Immunology & Inflamm

>  <Form> (2,477)
free base

>  <CAS> (2,477)
535-75-1

>  <URL> (2,477)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  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
    4.8497    2.1000    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
    1.2124    1.4000    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
    4.8497    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  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
2483

>  <Formula> (2,478)
C5H11NO2

>  <MolWeight> (2,478)
117.14634

>  <Cat> (2,478)
S6334

>  <Name> (2,478)
DL-Norvaline

>  <Synonyms> (2,478)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (2,478)
Others

>  <Form> (2,478)
free base

>  <CAS> (2,478)
760-78-1

>  <URL> (2,478)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    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
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    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    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    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
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    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
    3.6289    0.6976    0.0000 O   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
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    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  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 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 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,479)
2484

>  <Formula> (2,479)
C21H19ClNO4+

>  <MolWeight> (2,479)
384.83286

>  <Cat> (2,479)
S1292

>  <Name> (2,479)
Chelerythrine Chloride

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
PKC

>  <Form> (2,479)
Chloride

>  <CAS> (2,479)
3895-92-9

>  <URL> (2,479)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/09292410502D

 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
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    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  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> (2,480)
2485

>  <Formula> (2,480)
C16H24N2O4

>  <MolWeight> (2,480)
308.37276

>  <Cat> (2,480)
S1591

>  <Name> (2,480)
Bestatin

>  <Synonyms> (2,480)
Ubenimex

>  <Target> (2,480)
Immunology & Inflamm

>  <Form> (2,480)
Free Base

>  <CAS> (2,480)
58970-76-6

>  <URL> (2,480)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/09292410502D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   13.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6002   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8127   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   14.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.4500   14.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2375   12.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4542   11.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4542    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666    9.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418    9.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   14.1786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   13.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   11.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   13.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0042   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   18.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965    9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    9.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    9.2762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9629   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6045    7.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    8.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8211    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9871    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    6.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    4.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8211    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    3.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2460    4.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    4.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4584    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0999    5.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2012    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,481)
2486

>  <Formula> (2,481)
C66H101N17O16SZn

>  <MolWeight> (2,481)
1486.06744

>  <Cat> (2,481)
S1791

>  <Name> (2,481)
Bacitracin Zinc

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
Anti-infection

>  <Form> (2,481)
Free Base

>  <CAS> (2,481)
1405-89-6

>  <URL> (2,481)
http://www.selleck.cn/products/bacitracin-zinc.html

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csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,482)
2487

>  <Formula> (2,482)
C22H26O4

>  <MolWeight> (2,482)
354.43944

>  <Cat> (2,482)
S2072

>  <Name> (2,482)
Seratrodast(AA-2414, ABT-001)

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
Others

>  <Form> (2,482)
Free Base

>  <CAS> (2,482)
112665-43-7

>  <URL> (2,482)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,483)
2488

>  <Formula> (2,483)
C26H31Cl2N7O3

>  <MolWeight> (2,483)
560.47544

>  <Cat> (2,483)
S2183

>  <Name> (2,483)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (2,483)
N/A

>  <Target> (2,483)
FGFR

>  <Form> (2,483)
Free Base

>  <CAS> (2,483)
872511-34-7

>  <URL> (2,483)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/09292410502D

 28 32  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,484)
2489

>  <Formula> (2,484)
C18H21F2N7O

>  <MolWeight> (2,484)
389.4024464

>  <Cat> (2,484)
S8804

>  <Name> (2,484)
PF-06700841

>  <Synonyms> (2,484)
PF-841

>  <Target> (2,484)
JAK

>  <Form> (2,484)
Free Base

>  <CAS> (2,484)
1883299-62-4

>  <URL> (2,484)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/09292410502D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,485)
2490

>  <Formula> (2,485)
C30H35N7O2

>  <MolWeight> (2,485)
525.6446

>  <Cat> (2,485)
S8817

>  <Name> (2,485)
HS-10296

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
EGFR

>  <Form> (2,485)
Free Base

>  <CAS> (2,485)
1899921-05-1

>  <URL> (2,485)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,486)
2491

>  <Formula> (2,486)
C22H21F4N3O4

>  <MolWeight> (2,486)
467.4134528

>  <Cat> (2,486)
S8821

>  <Name> (2,486)
GSK3179106

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
c-RET

>  <Form> (2,486)
Free Base

>  <CAS> (2,486)
1627856-64-7

>  <URL> (2,486)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,487)
2492

>  <Formula> (2,487)
C9H8O3

>  <MolWeight> (2,487)
164.15802

>  <Cat> (2,487)
S9564

>  <Name> (2,487)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
Anti-infection

>  <Form> (2,487)
Free Base

>  <CAS> (2,487)
7400-08-0

>  <URL> (2,487)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,488)
2493

>  <Formula> (2,488)
C19H17N3O

>  <MolWeight> (2,488)
303.35778

>  <Cat> (2,488)
S2382

>  <Name> (2,488)
Evodiamine

>  <Synonyms> (2,488)
Isoevodiamine

>  <Target> (2,488)
NF-¦ÊB

>  <Form> (2,488)
Free Base

>  <CAS> (2,488)
518-17-2

>  <URL> (2,488)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/09292410502D

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 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,489)
2494

>  <Formula> (2,489)
C15H8O6

>  <MolWeight> (2,489)
284.22042

>  <Cat> (2,489)
S2400

>  <Name> (2,489)
Rheic Acid

>  <Synonyms> (2,489)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,489)
Immunology & Inflamm

>  <Form> (2,489)
Free Base

>  <CAS> (2,489)
478-43-3

>  <URL> (2,489)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/09292410502D

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    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   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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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 38 33  1  0  0  0  0
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 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
2495

>  <Formula> (2,490)
C38H42N2O6

>  <MolWeight> (2,490)
622.74988

>  <Cat> (2,490)
S2403

>  <Name> (2,490)
Tetrandrine

>  <Synonyms> (2,490)
Fanchinine

>  <Target> (2,490)
Calcium Channel

>  <Form> (2,490)
Free Base

>  <CAS> (2,490)
518-34-3

>  <URL> (2,490)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/09292410502D

 21 22  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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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,491)
2496

>  <Formula> (2,491)
C13H8Cl2N2O4

>  <MolWeight> (2,491)
327.11962

>  <Cat> (2,491)
S3030

>  <Name> (2,491)
Niclosamide

>  <Synonyms> (2,491)
Niclocide

>  <Target> (2,491)
STAT

>  <Form> (2,491)
Free Base

>  <CAS> (2,491)
50-65-7

>  <URL> (2,491)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,492)
2497

>  <Formula> (2,492)
C24H28ClN5O3

>  <MolWeight> (2,492)
469.96382

>  <Cat> (2,492)
S4672

>  <Name> (2,492)
Dimenhydrinate

>  <Synonyms> (2,492)
N/A

>  <Target> (2,492)
Others

>  <Form> (2,492)
Free Base

>  <CAS> (2,492)
523-87-5

>  <URL> (2,492)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
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  7 11  1  0  0  0  0
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  8 14  2  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
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 17 20  1  0  0  0  0
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 19 22  1  0  0  0  0
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 20 24  1  0  0  0  0
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 21 30  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,493)
2498

>  <Formula> (2,493)
C16H17N5O7S2

>  <MolWeight> (2,493)
455.46548

>  <Cat> (2,493)
S4720

>  <Name> (2,493)
Cefotaxime

>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
Anti-infection

>  <Form> (2,493)
Free Base

>  <CAS> (2,493)
63527-52-6

>  <URL> (2,493)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/09292410502D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.3000    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    5.6000    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
    6.0622    3.5000    0.0000 C   0  0  0  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
    2.4249    8.4000    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
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   10.3000    5.1193    0.0000 Cl  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
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  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
  5 10  2  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  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,494)
2499

>  <Formula> (2,494)
C28H34Cl2F2N2O

>  <MolWeight> (2,494)
523.4851664

>  <Cat> (2,494)
S5796

>  <Name> (2,494)
Vanoxerine dihydrochloride

>  <Synonyms> (2,494)
GBR-12909

>  <Target> (2,494)
Dopamine Receptor

>  <Form> (2,494)
dihydrochloride

>  <CAS> (2,494)
67469-78-7

>  <URL> (2,494)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    1.9201    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
  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
  9 12  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
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,495)
2500

>  <Formula> (2,495)
C16H24N2

>  <MolWeight> (2,495)
244.37516

>  <Cat> (2,495)
S5854

>  <Name> (2,495)
Xylometazoline

>  <Synonyms> (2,495)
Ba-11391, otrivine, rhinoxilin

>  <Target> (2,495)
Others

>  <Form> (2,495)
Free Base

>  <CAS> (2,495)
526-36-3

>  <URL> (2,495)
http://www.selleck.cn/products/xylometazoline.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  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
    6.0622    4.9000    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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  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    4.2000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    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
  1  5  1  1  0  0  0
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  4 11  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
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 20 25  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,496)
2501

>  <Formula> (2,496)
C21H22N2O7

>  <MolWeight> (2,496)
414.40858

>  <Cat> (2,496)
S5859

>  <Name> (2,496)
Sancycline

>  <Synonyms> (2,496)
Bonomycin, Norcycline, GS 2147

>  <Target> (2,496)
Anti-infection

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
808-26-4

>  <URL> (2,496)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,497)
2502

>  <Formula> (2,497)
C10H20O

>  <MolWeight> (2,497)
156.2652

>  <Cat> (2,497)
S5868

>  <Name> (2,497)
DL-Menthol

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Others

>  <Form> (2,497)
Free Base

>  <CAS> (2,497)
89-78-1

>  <URL> (2,497)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0532    2.1001    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
  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> (2,498)
2503

>  <Formula> (2,498)
C18H21N3O2S

>  <MolWeight> (2,498)
343.44324

>  <Cat> (2,498)
S5885

>  <Name> (2,498)
Rabeprazole Related Compound E

>  <Synonyms> (2,498)
Rabeprazole thioether

>  <Target> (2,498)
Others

>  <Form> (2,498)
Free Base

>  <CAS> (2,498)
117977-21-6

>  <URL> (2,498)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/09292410502D

 19 21  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
    3.6373    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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    6.3000    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
    2.4249    6.3000    0.0000 O   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    0.7000    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
    7.3937    4.6326    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
    7.3937    2.3674    0.0000 O   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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    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 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
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,499)
2504

>  <Formula> (2,499)
C14H12O5

>  <MolWeight> (2,499)
260.24208

>  <Cat> (2,499)
S5887

>  <Name> (2,499)
Khellin

>  <Synonyms> (2,499)
Amicardine, Corafurone, Methafrone

>  <Target> (2,499)
Anti-infection

>  <Form> (2,499)
Free Base

>  <CAS> (2,499)
82-02-0

>  <URL> (2,499)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    5.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    5.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5522    5.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728    3.6620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    6.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    1.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6836    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    7.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    5.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    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  1  0  0  0  0
  8 14  2  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  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 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
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,500)
2505

>  <Formula> (2,500)
C14H14N8O4S3

>  <MolWeight> (2,500)
454.50716

>  <Cat> (2,500)
S5936

>  <Name> (2,500)
Cefazolin

>  <Synonyms> (2,500)
N/A

>  <Target> (2,500)
Anti-infection

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
25953-19-9

>  <URL> (2,500)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,501)
2506

>  <Formula> (2,501)
C21H25ClN2O3

>  <MolWeight> (2,501)
388.8878

>  <Cat> (2,501)
S5940

>  <Name> (2,501)
Bepotastine

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
Histamine Receptor

>  <Form> (2,501)
Free Base

>  <CAS> (2,501)
125602-71-3

>  <URL> (2,501)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    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    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    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
    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 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    0.7000    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
    0.0000    0.7000    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    6.3000    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    6.3000    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.2124    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  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
M  END
>  <Mol_ID> (2,502)
2507

>  <Formula> (2,502)
C23H27N

>  <MolWeight> (2,502)
317.46718

>  <Cat> (2,502)
S5944

>  <Name> (2,502)
Butenafine

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
Anti-infection

>  <Form> (2,502)
Free Base

>  <CAS> (2,502)
101828-21-1

>  <URL> (2,502)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    6.3000    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
    4.8497    2.8000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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
    6.0622    2.1000    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
    1.2124    6.3000    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
    0.0000    7.0000    0.0000 Cl  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
    7.2746    0.0000    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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    0.0000    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
  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  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  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
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  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 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,503)
2508

>  <Formula> (2,503)
C20H22ClN3O

>  <MolWeight> (2,503)
355.86118

>  <Cat> (2,503)
S5948

>  <Name> (2,503)
Amodiaquine

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
Anti-infection

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
86-42-0

>  <URL> (2,503)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    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 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  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
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,504)
2509

>  <Formula> (2,504)
C16H17N3O7S2

>  <MolWeight> (2,504)
427.45208

>  <Cat> (2,504)
S5951

>  <Name> (2,504)
Cefoxitin

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Anti-infection

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
35607-66-0

>  <URL> (2,504)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/09292410502D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  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
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  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
    4.8497    3.5000    0.0000 O   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
    2.4249    3.5000    0.0000 N   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    0.0000    0.0000 O   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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
  2  5  1  0  0  0  0
  2  6  1  6  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  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,505)
2510

>  <Formula> (2,505)
C6H13NO5

>  <MolWeight> (2,505)
179.17112

>  <Cat> (2,505)
S6400

>  <Name> (2,505)
Glucosamine

>  <Synonyms> (2,505)
2-amino-2-deoxy-D-glucose

>  <Target> (2,505)
Others

>  <Form> (2,505)
Free Base

>  <CAS> (2,505)
3416-24-8

>  <URL> (2,505)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/09292410502D

  4  3  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
    2.4249    0.0000    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
    3.6373    0.7000    0.0000 S   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
M  END
>  <Mol_ID> (2,506)
2511

>  <Formula> (2,506)
C2H7NS

>  <MolWeight> (2,506)
77.14868

>  <Cat> (2,506)
S6402

>  <Name> (2,506)
2-Aminoethanethiol

>  <Synonyms> (2,506)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (2,506)
Others

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
60-23-1

>  <URL> (2,506)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    2.1000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   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
    2.4249    4.9000    0.0000 N   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
    1.2124    0.0000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
2512

>  <Formula> (2,507)
C7H7NO2

>  <MolWeight> (2,507)
137.13598

>  <Cat> (2,507)
S6404

>  <Name> (2,507)
Salicylamide

>  <Synonyms> (2,507)
o-hydroxybenzamide

>  <Target> (2,507)
Immunology & Inflamm

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
65-45-2

>  <URL> (2,507)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/09292410502D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  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 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    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
    3.6373    4.2000    0.0000 Cl  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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    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
   11.5402    1.1580    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  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  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
2513

>  <Formula> (2,508)
C12H19Cl2NO

>  <MolWeight> (2,508)
264.19136

>  <Cat> (2,508)
S6407

>  <Name> (2,508)
Tulobuterol hydrochloride

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
Adrenergic Receptor

>  <Form> (2,508)
hydrochloride

>  <CAS> (2,508)
56776-01-3

>  <URL> (2,508)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    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
  2  5  1  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
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 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
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 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
M  END
>  <Mol_ID> (2,509)
2514

>  <Formula> (2,509)
C21H45N3

>  <MolWeight> (2,509)
339.6021

>  <Cat> (2,509)
S6408

>  <Name> (2,509)
Hexetidine

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
Anti-infection

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
141-94-6

>  <URL> (2,509)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/09292410502D

 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
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  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
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 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> (2,510)
2515

>  <Formula> (2,510)
C18H27NO3

>  <MolWeight> (2,510)
305.41188

>  <Cat> (2,510)
S6409

>  <Name> (2,510)
Zucapsaicin

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
TRPV

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
25775-90-0

>  <URL> (2,510)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,511)
2516

>  <Formula> (2,511)
C19H20ClN3

>  <MolWeight> (2,511)
325.8352

>  <Cat> (2,511)
S6410

>  <Name> (2,511)
Clemizole

>  <Synonyms> (2,511)
N/A

>  <Target> (2,511)
Histamine Receptor

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
442-52-4

>  <URL> (2,511)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/09292410502D

 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
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    1.7574    1.0413    0.0000 N   0  3  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
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,512)
2517

>  <Formula> (2,512)
C9H14N4O3

>  <MolWeight> (2,512)
226.23246

>  <Cat> (2,512)
S6411

>  <Name> (2,512)
Nimorazole

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Anti-infection

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
6506-37-2

>  <URL> (2,512)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/09292410502D

 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
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    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 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
 25 21  1  0  0  0  0
 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> (2,513)
2518

>  <Formula> (2,513)
C23H26N6O2

>  <MolWeight> (2,513)
418.49154

>  <Cat> (2,513)
S6414

>  <Name> (2,513)
Apilimod

>  <Synonyms> (2,513)
STA-5326

>  <Target> (2,513)
PI3K

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
541550-19-0

>  <URL> (2,513)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   13.3947    8.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2754    6.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2258    5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9608    1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094    4.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    8.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949   10.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3817    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3495    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  1  0  0  0  0
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 10  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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 14  8  1  0  0  0  0
 19  9  1  0  0  0  0
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 33 16  1  0  0  0  0
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 29 18  1  0  0  0  0
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 30 28  1  0  0  0  0
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 37 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,514)
2519

>  <Formula> (2,514)
C32H38ClN3O2

>  <MolWeight> (2,514)
532.11602

>  <Cat> (2,514)
S6415

>  <Name> (2,514)
Azeliragon

>  <Synonyms> (2,514)
TTP488

>  <Target> (2,514)
Others

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
603148-36-3

>  <URL> (2,514)
http://www.selleck.cn/products/azeliragon.html

$$$$

csChFnd80/09292410502D

 40 46  0  0  0  0  0  0  0  0999 V2000
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>  <URL> (2,517)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/09292410502D

 44 47  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  6  1  0  0  0  0
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  6 10  2  0  0  0  0
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 18 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  6  0  0  0
 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
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M  END
>  <Mol_ID> (2,518)
2523

>  <Formula> (2,518)
C29H36O15

>  <MolWeight> (2,518)
624.58714

>  <Cat> (2,518)
S6426

>  <Name> (2,518)
Hesperidin methylchalcone

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Others

>  <Form> (2,518)
Free Base

>  <CAS> (2,518)
24292-52-2

>  <URL> (2,518)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
2524

>  <Formula> (2,519)
C20H22N2S

>  <MolWeight> (2,519)
322.46708

>  <Cat> (2,519)
S6435

>  <Name> (2,519)
Mequitazine

>  <Synonyms> (2,519)
LM-209

>  <Target> (2,519)
Histamine Receptor

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
29216-28-2

>  <URL> (2,519)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/09292410502D

 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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  1  3  1  0  0  0  0
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  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
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,520)
2525

>  <Formula> (2,520)
C17H19N3O2S

>  <MolWeight> (2,520)
329.41666

>  <Cat> (2,520)
S6438

>  <Name> (2,520)
Ufiprazole

>  <Synonyms> (2,520)
Omeprazole sulfide

>  <Target> (2,520)
Others

>  <Form> (2,520)
Free Base

>  <CAS> (2,520)
73590-85-9

>  <URL> (2,520)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,521)
2526

>  <Formula> (2,521)
C21H13F3N2O4

>  <MolWeight> (2,521)
414.3341296

>  <Cat> (2,521)
S6439

>  <Name> (2,521)
Talniflumate

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
Immunology & Inflamm

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
66898-62-2

>  <URL> (2,521)
http://www.selleck.cn/products/talniflumate.html

$$$$

csChFnd80/09292410502D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    4.8497    1.4000    0.0000 N   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
    1.2124    3.5000    0.0000 C   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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  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
    8.4871    6.3000    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
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   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
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
    6.0622   12.6000    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
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    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  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
  5 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
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  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
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,522)
2527

>  <Formula> (2,522)
C33H44N4O10

>  <MolWeight> (2,522)
656.72326

>  <Cat> (2,522)
S6441

>  <Name> (2,522)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,522)
N/A

>  <Target> (2,522)
Others

>  <Form> (2,522)
Tetrabutyrate

>  <CAS> (2,522)
752-56-7 

>  <URL> (2,522)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6496    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.7830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    4.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.7706    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  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
  6  8  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
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,523)
2528

>  <Formula> (2,523)
C9H11ClO3

>  <MolWeight> (2,523)
202.63484

>  <Cat> (2,523)
S6442

>  <Name> (2,523)
Chlorphenesin

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
Anti-infection

>  <Form> (2,523)
Free Base

>  <CAS> (2,523)
104-29-0

>  <URL> (2,523)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4201    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    1.4299    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
2529

>  <Formula> (2,524)
C13H9Cl3N2O

>  <MolWeight> (2,524)
315.58236

>  <Cat> (2,524)
S6444

>  <Name> (2,524)
Triclocarban

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
Anti-infection

>  <Form> (2,524)
Free Base

>  <CAS> (2,524)
101-20-2

>  <URL> (2,524)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/09292410502D

 22 23  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
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    7.2746    0.7000    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
    9.6995    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
   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
   12.1244    2.1000    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
    3.6373    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
    1.2124    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
    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 N   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
  1  3  2  0  0  0  0
  1  4  1  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
  5 10  2  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
  8 11  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
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,525)
2530

>  <Formula> (2,525)
C19H23NO2

>  <MolWeight> (2,525)
297.39142

>  <Cat> (2,525)
S6448

>  <Name> (2,525)
Ibuprofen piconol

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
Immunology & Inflamm

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
64622-45-3

>  <URL> (2,525)
http://www.selleck.cn/products/ibuprofen-piconol.html

$$$$

csChFnd80/09292410502D

 18 19  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
    3.6373    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
    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
    2.4249    0.0000    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
    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
    0.0000    2.8000    0.0000 Br  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
    7.2746    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
    8.4870    4.9000    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
   10.9119    4.9000    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  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  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 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
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
2531

>  <Formula> (2,526)
C13H9BrClNO2

>  <MolWeight> (2,526)
326.57306

>  <Cat> (2,526)
S6451

>  <Name> (2,526)
Salifungin

>  <Synonyms> (2,526)
Multifungin, Bromosalicylchloranilide

>  <Target> (2,526)
Anti-infection

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
3679-64-9

>  <URL> (2,526)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.8230    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2532

>  <Formula> (2,527)
C19H18O9

>  <MolWeight> (2,527)
390.34082

>  <Cat> (2,527)
S6453

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Bicyclol 

>  <Synonyms> (2,527)
SY-801

>  <Target> (2,527)
Others

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
118159-48-1

>  <URL> (2,527)
http://www.selleck.cn/products/bicyclol.html

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csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,528)
2533

>  <Formula> (2,528)
C19H19FO4

>  <MolWeight> (2,528)
330.3501632

>  <Cat> (2,528)
S6457

>  <Name> (2,528)
Flurbiprofen Axetil

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
COX

>  <Form> (2,528)
Free Base

>  <CAS> (2,528)
91503-79-6

>  <URL> (2,528)
http://www.selleck.cn/products/flurbiprofen-axetil.html

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csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,529)
2534

>  <Formula> (2,529)
C10H13N3O5S

>  <MolWeight> (2,529)
287.29232

>  <Cat> (2,529)
S6459

>  <Name> (2,529)
Nifurtimox

>  <Synonyms> (2,529)
BAY-2502

>  <Target> (2,529)
Anti-infection

>  <Form> (2,529)
Free Base

>  <CAS> (2,529)
23256-30-6

>  <URL> (2,529)
http://www.selleck.cn/products/nifurtimox.html

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csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,530)
2535

>  <Formula> (2,530)
C21H20Cl2O3

>  <MolWeight> (2,530)
391.2877

>  <Cat> (2,530)
S6461

>  <Name> (2,530)
Permethrin

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Anti-infection

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
52645-53-1

>  <URL> (2,530)
http://www.selleck.cn/products/permethrin.html

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csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,531)
2536

>  <Formula> (2,531)
C16H15NO3

>  <MolWeight> (2,531)
269.2952

>  <Cat> (2,531)
S6464

>  <Name> (2,531)
Ftaxilide

>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
Anti-infection

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
19368-18-4

>  <URL> (2,531)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.7770    7.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    7.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153    6.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    9.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.3349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138    0.6351    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  2  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
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,532)
2537

>  <Formula> (2,532)
C13H13F2N6O4P

>  <MolWeight> (2,532)
386.2506874

>  <Cat> (2,532)
S6467

>  <Name> (2,532)
Fosfluconazole

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
Anti-infection

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
194798-83-9

>  <URL> (2,532)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0448    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    6.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4524    2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.7960    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
  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
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  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
M  END
>  <Mol_ID> (2,533)
2538

>  <Formula> (2,533)
C16H22N4O

>  <MolWeight> (2,533)
286.37208

>  <Cat> (2,533)
S6469

>  <Name> (2,533)
Thonzylamine

>  <Synonyms> (2,533)
Neohetramine

>  <Target> (2,533)
Histamine Receptor

>  <Form> (2,533)
Free Base

>  <CAS> (2,533)
91-85-0

>  <URL> (2,533)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    6.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170    5.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    3.9360    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  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
 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
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,534)
2539

>  <Formula> (2,534)
C17H21ClN2O2S

>  <MolWeight> (2,534)
352.87884

>  <Cat> (2,534)
S6472

>  <Name> (2,534)
Tinoridine hydrochloride

>  <Synonyms> (2,534)
Y-3642 HCl

>  <Target> (2,534)
Immunology & Inflamm

>  <Form> (2,534)
hydrochloride

>  <CAS> (2,534)
25913-34-2

>  <URL> (2,534)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/09292410502D

 22 21  0  0  0  0  0  0  0  0999 V2000
    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    4.9000    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    6.3000    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    7.0000    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    6.3000    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    7.0000    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    6.3000    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
    7.2746    7.0000    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
    8.4870    6.3000    0.0000 O   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
    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
    9.6995    0.0000    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  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
 11 13  1  0  0  0  0
 12 14  2  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,535)
2540

>  <Formula> (2,535)
C20H30O2

>  <MolWeight> (2,535)
302.451

>  <Cat> (2,535)
S6476

>  <Name> (2,535)
Eicosapentaenoic Acid

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
Immunology & Inflamm

>  <Form> (2,535)
Free Base

>  <CAS> (2,535)
10417-94-4

>  <URL> (2,535)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    3.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    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
  5  9  1  0  0  0  0
  9 10  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
 15 16  2  0  0  0  0
 16 11  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  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (2,536)
2541

>  <Formula> (2,536)
C23H18N6O2

>  <MolWeight> (2,536)
410.42802

>  <Cat> (2,536)
S7137

>  <Name> (2,536)
GLPG0634 analogue

>  <Synonyms> (2,536)
N/A

>  <Target> (2,536)
JAK

>  <Form> (2,536)
Free Base

>  <CAS> (2,536)
1206101-20-3

>  <URL> (2,536)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   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 N   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
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,537)
2542

>  <Formula> (2,537)
C19H18N4O3

>  <MolWeight> (2,537)
350.37122

>  <Cat> (2,537)
S8684

>  <Name> (2,537)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,537)
N/A

>  <Target> (2,537)
JAK

>  <Form> (2,537)
Free Base

>  <CAS> (2,537)
1443235-95-7

>  <URL> (2,537)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,538)
2543

>  <Formula> (2,538)
C37H41N9O3S

>  <MolWeight> (2,538)
691.84494

>  <Cat> (2,538)
S8701

>  <Name> (2,538)
MK-8353 (SCH900353)

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
ERK

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
1184173-73-6

>  <URL> (2,538)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,539)
2544

>  <Formula> (2,539)
C32H31N3O5S

>  <MolWeight> (2,539)
569.67064

>  <Cat> (2,539)
S8788

>  <Name> (2,539)
CH7057288

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
Trk receptor

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
2095616-82-1

>  <URL> (2,539)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,540)
2545

>  <Formula> (2,540)
C27H23FN4O4

>  <MolWeight> (2,540)
486.4943232

>  <Cat> (2,540)
S8795

>  <Name> (2,540)
FDL169

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
CFTR

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
1628416-28-3

>  <URL> (2,540)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,541)
2546

>  <Formula> (2,541)
C18H12ClF3N4O4

>  <MolWeight> (2,541)
440.7604896

>  <Cat> (2,541)
S1553

>  <Name> (2,541)
ABT-492(Delafloxacin, RX-3341, WQ-3034)

>  <Synonyms> (2,541)
WQ-3034, ABT492

>  <Target> (2,541)
Others

>  <Form> (2,541)
free base

>  <CAS> (2,541)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (2,541)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,542)
2547

>  <Formula> (2,542)
C14H14ClFN8

>  <MolWeight> (2,542)
348.7659632

>  <Cat> (2,542)
S2162

>  <Name> (2,542)
AZD1480

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
JAK

>  <Form> (2,542)
free base

>  <CAS> (2,542)
935666-88-9

>  <URL> (2,542)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/09292410502D

 41 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,543)
2548

>  <Formula> (2,543)
C27H23F2N3O7S

>  <MolWeight> (2,543)
571.5492264

>  <Cat> (2,543)
S5952

>  <Name> (2,543)
Baloxavir marboxil

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
Anti-infection

>  <Form> (2,543)
free base

>  <CAS> (2,543)
1985606-14-1

>  <URL> (2,543)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,544)
2549

>  <Formula> (2,544)
C26H21F3N4O4

>  <MolWeight> (2,544)
510.4645496

>  <Cat> (2,544)
S6412

>  <Name> (2,544)
Altiratinib

>  <Synonyms> (2,544)
DCC-2701

>  <Target> (2,544)
Trk receptor

>  <Form> (2,544)
free base

>  <CAS> (2,544)
1345847-93-9

>  <URL> (2,544)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,545)
2550

>  <Formula> (2,545)
C15H18N2O9

>  <MolWeight> (2,545)
370.31142

>  <Cat> (2,545)
S6484

>  <Name> (2,545)
uridine triacetate

>  <Synonyms> (2,545)
vistonuridine, PN401

>  <Target> (2,545)
Others

>  <Form> (2,545)
triacetate

>  <CAS> (2,545)
4105-38-8

>  <URL> (2,545)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,546)
2551

>  <Formula> (2,546)
C27H29F3O6S

>  <MolWeight> (2,546)
538.5757696

>  <Cat> (2,546)
S6487

>  <Name> (2,546)
fluticasone furoate

>  <Synonyms> (2,546)
GW685698

>  <Target> (2,546)
Adrenergic Receptor

>  <Form> (2,546)
free base

>  <CAS> (2,546)
397864-44-7

>  <URL> (2,546)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,547)
2552

>  <Formula> (2,547)
C17H11ClF3N5O3

>  <MolWeight> (2,547)
425.7491496

>  <Cat> (2,547)
S6492

>  <Name> (2,547)
Doravirine (MK-1439)

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
Reverse Transcriptas

>  <Form> (2,547)
free base

>  <CAS> (2,547)
1338225-97-0

>  <URL> (2,547)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,548)
2553

>  <Formula> (2,548)
C9H5ClN4

>  <MolWeight> (2,548)
204.6158

>  <Cat> (2,548)
S6494

>  <Name> (2,548)
CCCP

>  <Synonyms> (2,548)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (2,548)
Others

>  <Form> (2,548)
free base

>  <CAS> (2,548)
555-60-2

>  <URL> (2,548)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,549)
2554

>  <Formula> (2,549)
C13H13NO3S

>  <MolWeight> (2,549)
263.31222

>  <Cat> (2,549)
S6497

>  <Name> (2,549)
SMI-16a

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
Pim

>  <Form> (2,549)
free base

>  <CAS> (2,549)
587852-28-6

>  <URL> (2,549)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,550)
2555

>  <Formula> (2,550)
C16H13ClN4

>  <MolWeight> (2,550)
296.75422

>  <Cat> (2,550)
S6499

>  <Name> (2,550)
PF-6260933

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
Serine/threonin kina

>  <Form> (2,550)
free base

>  <CAS> (2,550)
1811510-56-1

>  <URL> (2,550)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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2556

>  <Formula> (2,551)
C25H25Cl2FN6O3

>  <MolWeight> (2,551)
547.4088032

>  <Cat> (2,551)
S6505

>  <Name> (2,551)
X-376

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
ALK

>  <Form> (2,551)
free base

>  <CAS> (2,551)
1365267-27-1

>  <URL> (2,551)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,552)
2557

>  <Formula> (2,552)
C16H12N2O3

>  <MolWeight> (2,552)
280.27808

>  <Cat> (2,552)
S6509

>  <Name> (2,552)
AG 494

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
EGFR

>  <Form> (2,552)
free base

>  <CAS> (2,552)
133550-35-3

>  <URL> (2,552)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
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2558

>  <Formula> (2,553)
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>  <Cat> (2,553)
S6511

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RIPA-56

>  <Synonyms> (2,553)
N/A

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TNF-alpha

>  <Form> (2,553)
free base

>  <CAS> (2,553)
1956370-21-0

>  <URL> (2,553)
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1104874-94-3

>  <URL> (2,554)
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>  <Target> (2,555)
Syk

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free base

>  <CAS> (2,555)
575474-82-7

>  <URL> (2,555)
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>  <Target> (2,556)
VEGFR

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>  <CAS> (2,556)
211555-08-7

>  <URL> (2,556)
http://www.selleck.cn/products/whi-p180.html

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21561-09-1

>  <URL> (2,557)
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136831-49-7

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195371-52-9

>  <URL> (2,559)
http://www.selleck.cn/products/nsc-42834.html

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EGFR

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133550-34-2

>  <URL> (2,560)
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free base

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865783-99-9

>  <URL> (2,561)
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>  <CAS> (2,562)
329907-28-0

>  <URL> (2,562)
http://www.selleck.cn/products/ttp-22.html

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>  <URL> (2,563)
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>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
EGFR

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free base

>  <CAS> (2,564)
1952236-05-3

>  <URL> (2,564)
http://www.selleck.cn/products/mtx-211.html

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csChFnd80/09292410502D

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2570

>  <Formula> (2,565)
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>  <MolWeight> (2,565)
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S6543

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ZD-4190

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
VEGFR

>  <Form> (2,565)
free base

>  <CAS> (2,565)
413599-62-9

>  <URL> (2,565)
http://www.selleck.cn/products/zd-4190.html

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2571

>  <Formula> (2,566)
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S6554

>  <Name> (2,566)
ML365

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
Potassium Channel

>  <Form> (2,566)
free base

>  <CAS> (2,566)
947914-18-3

>  <URL> (2,566)
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S6555

>  <Name> (2,567)
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N/A

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CCR

>  <Form> (2,567)
free base

>  <CAS> (2,567)
566203-88-1

>  <URL> (2,567)
http://www.selleck.cn/products/azd2098.html

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   15.2277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0153    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 10 14  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 24 28  1  0  0  0  0
 23 30  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,568)
2573

>  <Formula> (2,568)
C21H19N3O4S2

>  <MolWeight> (2,568)
441.52326

>  <Cat> (2,568)
S6557

>  <Name> (2,568)
ML355

>  <Synonyms> (2,568)
N/A

>  <Target> (2,568)
Lipoxygenase

>  <Form> (2,568)
free base

>  <CAS> (2,568)
1532593-30-8

>  <URL> (2,568)
http://www.selleck.cn/products/ml355.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   12.6349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5061    2.2304    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
 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
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
  9 11  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,569)
2574

>  <Formula> (2,569)
C15H9ClFN3O2

>  <MolWeight> (2,569)
317.7022632

>  <Cat> (2,569)
S6562

>  <Name> (2,569)
KKL-35

>  <Synonyms> (2,569)
N/A

>  <Target> (2,569)
Anti-infection

>  <Form> (2,569)
free base

>  <CAS> (2,569)
865285-29-6

>  <URL> (2,569)
http://www.selleck.cn/products/kkl-35.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    6.0621    2.1000    0.0000 N   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
    4.8498    4.2002    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
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    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2002    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
  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
  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
  5  8  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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,570)
2575

>  <Formula> (2,570)
C15H19N5

>  <MolWeight> (2,570)
269.34486

>  <Cat> (2,570)
S6569

>  <Name> (2,570)
VUF10460

>  <Synonyms> (2,570)
N/A

>  <Target> (2,570)
Histamine Receptor

>  <Form> (2,570)
free base

>  <CAS> (2,570)
1028327-66-3

>  <URL> (2,570)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 O   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
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   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
    2.4249    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
    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    4.9000    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
   10.9119    4.9000    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
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
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  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,571)
2576

>  <Formula> (2,571)
C20H22O6

>  <MolWeight> (2,571)
358.38508

>  <Cat> (2,571)
S6573

>  <Name> (2,571)
MD2-IN-1

>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
Others

>  <Form> (2,571)
free base

>  <CAS> (2,571)
111797-22-9

>  <URL> (2,571)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4521    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.2573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    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    0.7000    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
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,572)
2577

>  <Formula> (2,572)
C11H7IN2O4

>  <MolWeight> (2,572)
358.08875

>  <Cat> (2,572)
S6575

>  <Name> (2,572)
C-176 STING inhibitor

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Others

>  <Form> (2,572)
free base

>  <CAS> (2,572)
314054-00-7

>  <URL> (2,572)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4395    3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2269    2.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5970    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    3.6404    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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  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  2  0  0  0  0
  5 10  2  0  0  0  0
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  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
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 11 13  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,573)
2578

>  <Formula> (2,573)
C13H12FN5

>  <MolWeight> (2,573)
257.2662832

>  <Cat> (2,573)
S6576

>  <Name> (2,573)
BW-A78U

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
PDE

>  <Form> (2,573)
free base

>  <CAS> (2,573)
101155-02-6

>  <URL> (2,573)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3918    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6044    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6044    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,574)
2579

>  <Formula> (2,574)
C16H16F3N5

>  <MolWeight> (2,574)
335.3269496

>  <Cat> (2,574)
S6578

>  <Name> (2,574)
Longdaysin

>  <Synonyms> (2,574)
N/A

>  <Target> (2,574)
Casein Kinase

>  <Form> (2,574)
free base

>  <CAS> (2,574)
1353867-91-0

>  <URL> (2,574)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.5211    4.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7346    4.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5211    6.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1001    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9480    4.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    6.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 22  1  0  0  0  0
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 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,575)
2580

>  <Formula> (2,575)
C26H32ClFO5

>  <MolWeight> (2,575)
478.9806832

>  <Cat> (2,575)
S6587

>  <Name> (2,575)
clobetasone butyrate

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
Others

>  <Form> (2,575)
free base

>  <CAS> (2,575)
25122-57-0

>  <URL> (2,575)
http://www.selleck.cn/products/clobetasone-butyrate.html

$$$$

csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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  3 20  1  0  0  0  0
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 20 21  1  1  0  0  0
  1 22  2  0  0  0  0
 13 23  2  0  0  0  0
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 12 25  1  6  0  0  0
 18 26  1  1  0  0  0
 27 28  1  0  0  0  0
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 14 34  1  0  0  0  0
 19 35  1  6  0  0  0
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M  END
>  <Mol_ID> (2,576)
2581

>  <Formula> (2,576)
C26H34O8

>  <MolWeight> (2,576)
474.54336

>  <Cat> (2,576)
S6588

>  <Name> (2,576)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,576)
N/A

>  <Target> (2,576)
Others

>  <Form> (2,576)
free base

>  <CAS> (2,576)
2921-57-5

>  <URL> (2,576)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,577)
2582

>  <Formula> (2,577)
C25H36O6

>  <MolWeight> (2,577)
432.54974

>  <Cat> (2,577)
S6590

>  <Name> (2,577)
Hydrocortisone butyrate

>  <Synonyms> (2,577)
N/A

>  <Target> (2,577)
Others

>  <Form> (2,577)
free base

>  <CAS> (2,577)
13609-67-1

>  <URL> (2,577)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/09292410502D

 53 52  0  0  0  0  0  0  0  0999 V2000
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   20.2903    5.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.6138    5.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3150    4.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
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  3 30  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
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 10 43  1  0  0  0  0
 36 11  1  1  0  0  0
 37 12  1  1  0  0  0
 38 13  1  1  0  0  0
 39 14  1  1  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  2  0  0  0  0
 18 47  2  0  0  0  0
 25 52  2  0  0  0  0
 26 53  2  0  0  0  0
 42 32  1  6  0  0  0
 32 46  1  0  0  0  0
 32 48  1  0  0  0  0
 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (2,578)
2583

>  <Formula> (2,578)
C18H22N4Na4O23P4

>  <MolWeight> (2,578)
878.234404

>  <Cat> (2,578)
S6592

>  <Name> (2,578)
Diquafosol Tetrasodium

>  <Synonyms> (2,578)
INS-365

>  <Target> (2,578)
P2 Receptor

>  <Form> (2,578)
Tetrasodium

>  <CAS> (2,578)
211427-08-6

>  <URL> (2,578)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
    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 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
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  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> (2,579)
2584

>  <Formula> (2,579)
C15H14O3

>  <MolWeight> (2,579)
242.26986

>  <Cat> (2,579)
S6601

>  <Name> (2,579)
(¡À)-Equol

>  <Synonyms> (2,579)
N/A

>  <Target> (2,579)
Estrogen/progestogen

>  <Form> (2,579)
free base

>  <CAS> (2,579)
94105-90-5

>  <URL> (2,579)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/09292410502D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   10.9089    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1212    2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    2.1037    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 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 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 15  1  0  0  0  0
  4 11  1  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
 10 19  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  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
 25 30  2  0  0  0  0
 31 32  1  0  0  0  0
 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,580)
2585

>  <Formula> (2,580)
C25H35NO5S

>  <MolWeight> (2,580)
461.6141

>  <Cat> (2,580)
S6610

>  <Name> (2,580)
GSK2981278

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
Others

>  <Form> (2,580)
free base

>  <CAS> (2,580)
1474110-21-8

>  <URL> (2,580)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/09292410502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1177    2.2952    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,581)
2586

>  <Formula> (2,581)
C5H11Cl2N3

>  <MolWeight> (2,581)
184.06694

>  <Cat> (2,581)
S6612

>  <Name> (2,581)
2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Synonyms> (2,581)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (2,581)
Histamine Receptor

>  <Form> (2,581)
Dihydrochloride

>  <CAS> (2,581)
138-92-1

>  <URL> (2,581)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    5.8531    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    7.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0694    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2587

>  <Formula> (2,582)
C17H26N4O3S2

>  <MolWeight> (2,582)
398.54334

>  <Cat> (2,582)
S6614

>  <Name> (2,582)
Fursultiamine

>  <Synonyms> (2,582)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,582)
Vitamin

>  <Form> (2,582)
free base

>  <CAS> (2,582)
804-30-8

>  <URL> (2,582)
http://www.selleck.cn/products/fursultiamine.html

$$$$

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2588

>  <Formula> (2,583)
C21H17N9O2S

>  <MolWeight> (2,583)
459.48378

>  <Cat> (2,583)
S8676

>  <Name> (2,583)
Glumetinib

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
c-Met

>  <Form> (2,583)
free base

>  <CAS> (2,583)
1642581-63-2

>  <URL> (2,583)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,584)
2589

>  <Formula> (2,584)
C20H17ClFN3O3

>  <MolWeight> (2,584)
401.8186832

>  <Cat> (2,584)
S8842

>  <Name> (2,584)
BAY-218

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
AhR

>  <Form> (2,584)
free base

>  <CAS> (2,584)
2162982-11-6

>  <URL> (2,584)
http://www.selleck.cn/products/bay-218.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,585)
2590

>  <Formula> (2,585)
C20H12F2N6

>  <MolWeight> (2,585)
374.3462864

>  <Cat> (2,585)
S8854

>  <Name> (2,585)
JNJ-38877618(OMO-1)

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
c-Met

>  <Form> (2,585)
free base

>  <CAS> (2,585)
943540-74-7

>  <URL> (2,585)
http://www.selleck.cn/products/jnj-38877618.html

$$$$

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M  END
>  <Mol_ID> (2,586)
2591

>  <Formula> (2,586)
C36H33ClN2O7

>  <MolWeight> (2,586)
641.10942

>  <Cat> (2,586)
S8859

>  <Name> (2,586)
BMS-1166

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
PD-1/PD-L1

>  <Form> (2,586)
free base

>  <CAS> (2,586)
1818314-88-3

>  <URL> (2,586)
http://www.selleck.cn/products/bms-1166.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,587)
2592

>  <Formula> (2,587)
C25H23N5O2S

>  <MolWeight> (2,587)
457.54742

>  <Cat> (2,587)
S8867

>  <Name> (2,587)
Bentamapimod

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
JNK

>  <Form> (2,587)
free base

>  <CAS> (2,587)
848344-36-5

>  <URL> (2,587)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/09292410502D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,588)
2593

>  <Formula> (2,588)
C36H48N4O10S

>  <MolWeight> (2,588)
728.85212

>  <Cat> (2,588)
S8871

>  <Name> (2,588)
Omadacycline tosylate

>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Anti-infection

>  <Form> (2,588)
tosylate

>  <CAS> (2,588)
1075240-43-5

>  <URL> (2,588)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

csChFnd80/09292410502D

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N/A

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Serine/threonin kina

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free base

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2361659-62-1

>  <URL> (2,589)
http://www.selleck.cn/products/gsk8612.html

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>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Anti-infection

>  <Form> (2,590)
free base

>  <CAS> (2,590)
917389-32-3

>  <URL> (2,590)
http://www.selleck.cn/products/letermovir.html

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AM580

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
Retinoid Receptor

>  <Form> (2,591)
Free Base

>  <CAS> (2,591)
102121-60-8

>  <URL> (2,591)
http://www.selleck.cn/products/am580.html

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M  END
>  <Mol_ID> (2,592)
2597

>  <Formula> (2,592)
C42H69NO15

>  <MolWeight> (2,592)
827.99496

>  <Cat> (2,592)
S4421

>  <Name> (2,592)
Josamycin

>  <Synonyms> (2,592)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,592)
Anti-infection

>  <Form> (2,592)
Free Base

>  <CAS> (2,592)
16846-24-5

>  <URL> (2,592)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,593)
2598

>  <Formula> (2,593)
C14H11ClN2O4

>  <MolWeight> (2,593)
306.70114

>  <Cat> (2,593)
S6490

>  <Name> (2,593)
Vadadustat

>  <Synonyms> (2,593)
AKB-6548, B-506, PG-1016548

>  <Target> (2,593)
HIF

>  <Form> (2,593)
Free Base

>  <CAS> (2,593)
1000025-07-9

>  <URL> (2,593)
http://www.selleck.cn/products/vadadustat.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 27  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,594)
2599

>  <Formula> (2,594)
C21H16F3N3O3

>  <MolWeight> (2,594)
415.3652496

>  <Cat> (2,594)
S6526

>  <Name> (2,594)
SKLB 610

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
VEGFR

>  <Form> (2,594)
Free Base

>  <CAS> (2,594)
1125780-41-7

>  <URL> (2,594)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,595)
2600

>  <Formula> (2,595)
C18H19F2N5O4

>  <MolWeight> (2,595)
407.3713664

>  <Cat> (2,595)
S6539

>  <Name> (2,595)
ASP5878

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
FGFR

>  <Form> (2,595)
Free Base

>  <CAS> (2,595)
1453208-66-6

>  <URL> (2,595)
http://www.selleck.cn/products/asp5878.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,596)
2601

>  <Formula> (2,596)
C16H14BrN3O2

>  <MolWeight> (2,596)
360.20526

>  <Cat> (2,596)
S6546

>  <Name> (2,596)
PD153035

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
EGFR

>  <Form> (2,596)
Free Base

>  <CAS> (2,596)
153436-54-5

>  <URL> (2,596)
http://www.selleck.cn/products/pd153035.html

$$$$

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1675-66-7

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945128-26-7

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AhR

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688348-25-6

>  <URL> (2,599)
http://www.selleck.cn/products/pdm2.html

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Free Base

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6956-96-3

>  <URL> (2,600)
http://www.selleck.cn/products/dmnq.html

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2606

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N/A

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Potassium Channel

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825658-06-8

>  <URL> (2,601)
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108237-91-8

>  <URL> (2,602)
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M  END
>  <Mol_ID> (2,603)
2608

>  <Formula> (2,603)
C21H21N3O3

>  <MolWeight> (2,603)
363.40974

>  <Cat> (2,603)
S6582

>  <Name> (2,603)
Ozenoxacin

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
Anti-infection

>  <Form> (2,603)
Free Base

>  <CAS> (2,603)
245765-41-7

>  <URL> (2,603)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/09292410502D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,604)
2609

>  <Formula> (2,604)
C26H33NaO8

>  <MolWeight> (2,604)
496.52519

>  <Cat> (2,604)
S6593

>  <Name> (2,604)
Methylprednisolone sodium succinate

>  <Synonyms> (2,604)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,604)
Immunology & Inflamm

>  <Form> (2,604)
Sodium succinate

>  <CAS> (2,604)
2375/3/3

>  <URL> (2,604)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/09292410502D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,605)
2610

>  <Formula> (2,605)
C10H5N3O3

>  <MolWeight> (2,605)
215.165

>  <Cat> (2,605)
S6596

>  <Name> (2,605)
AG-126

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
ERK

>  <Form> (2,605)
Free Base

>  <CAS> (2,605)
118409-62-4

>  <URL> (2,605)
http://www.selleck.cn/products/ag-126.html

$$$$

csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,606)
2611

>  <Formula> (2,606)
C20H21N5O4

>  <MolWeight> (2,606)
395.41184

>  <Cat> (2,606)
S6598

>  <Name> (2,606)
IRAK-1-4 Inhibitor I

>  <Synonyms> (2,606)
N/A

>  <Target> (2,606)
TLR

>  <Form> (2,606)
Free Base

>  <CAS> (2,606)
509093-47-4

>  <URL> (2,606)
http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

$$$$

csChFnd80/09292410502D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,607)
2612

>  <Formula> (2,607)
C14H11NO2S

>  <MolWeight> (2,607)
257.30764

>  <Cat> (2,607)
S6607

>  <Name> (2,607)
YL-109

>  <Synonyms> (2,607)
N/A

>  <Target> (2,607)
Others

>  <Form> (2,607)
Free Base

>  <CAS> (2,607)
36341-25-0

>  <URL> (2,607)
http://www.selleck.cn/products/yl-109.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,608)
C16H16N6

>  <MolWeight> (2,608)
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S6617

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>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
CXCR

>  <Form> (2,608)
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>  <CAS> (2,608)
897657-95-3

>  <URL> (2,608)
http://www.selleck.cn/products/msx-122.html

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csChFnd80/09292410502D

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2614

>  <Formula> (2,609)
C22H21BrCl2N6O

>  <MolWeight> (2,609)
536.25174

>  <Cat> (2,609)
S6619

>  <Name> (2,609)
ABT 702 dihydrochloride

>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
Adenosine Receptor

>  <Form> (2,609)
Dihydrochloride

>  <CAS> (2,609)
1188890-28-9

>  <URL> (2,609)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/09292410502D

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2615

>  <Formula> (2,610)
C19H21ClFN3O4S

>  <MolWeight> (2,610)
441.9041432

>  <Cat> (2,610)
S6620

>  <Name> (2,610)
Danirixin (GSK1325756)

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
CXCR

>  <Form> (2,610)
Free Base

>  <CAS> (2,610)
954126-98-8

>  <URL> (2,610)
http://www.selleck.cn/products/danirixin.html

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>  <MolWeight> (2,611)
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>  <Cat> (2,611)
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>  <Name> (2,611)
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>  <Synonyms> (2,611)
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>  <Target> (2,611)
Thrombin

>  <Form> (2,611)
Free Base

>  <CAS> (2,611)
570406-98-3

>  <URL> (2,611)
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M  END
>  <Mol_ID> (2,612)
2617

>  <Formula> (2,612)
C23H15F2NO2

>  <MolWeight> (2,612)
375.3675064

>  <Cat> (2,612)
S6626

>  <Name> (2,612)
Brequinar

>  <Synonyms> (2,612)
NSC 368390, DuP-785

>  <Target> (2,612)
Dehydrogenase

>  <Form> (2,612)
Free Base

>  <CAS> (2,612)
96187-53-0

>  <URL> (2,612)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/09292410502D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,613)
2618

>  <Formula> (2,613)
C21H29Cl2N3O3S

>  <MolWeight> (2,613)
474.44426

>  <Cat> (2,613)
S6627

>  <Name> (2,613)
E-4031 dihydrochloride

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
Potassium Channel

>  <Form> (2,613)
Dihydrochloride

>  <CAS> (2,613)
113559-13-0

>  <URL> (2,613)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,614)
2619

>  <Formula> (2,614)
C17H12N4O2S

>  <MolWeight> (2,614)
336.36778

>  <Cat> (2,614)
S6628

>  <Name> (2,614)
E7820

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
Others

>  <Form> (2,614)
Free Base

>  <CAS> (2,614)
289483-69-8

>  <URL> (2,614)
http://www.selleck.cn/products/e7820.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,615)
2620

>  <Formula> (2,615)
C27H24N2O5

>  <MolWeight> (2,615)
456.48986

>  <Cat> (2,615)
S6633

>  <Name> (2,615)
AM 095

>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
LPA Receptor

>  <Form> (2,615)
Free Base

>  <CAS> (2,615)
1228690-36-5

>  <URL> (2,615)
http://www.selleck.cn/products/am-095.html

$$$$

csChFnd80/09292410502D

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 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,625)
2630

>  <Formula> (2,625)
C21H23ClFNO2

>  <MolWeight> (2,625)
375.8642232

>  <Cat> (2,625)
S6727

>  <Name> (2,625)
AX-024 HCl

>  <Synonyms> (2,625)
N/A

>  <Target> (2,625)
CDK

>  <Form> (2,625)
Hydrochloride

>  <CAS> (2,625)
1704801-24-0

>  <URL> (2,625)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
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  8 10  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
2631

>  <Formula> (2,626)
C9H7BrFN5O2

>  <MolWeight> (2,626)
316.0865832

>  <Cat> (2,626)
S6728

>  <Name> (2,626)
IDO-IN-1

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
IDO/TDO

>  <Form> (2,626)
Free Base

>  <CAS> (2,626)
914638-30-5

>  <URL> (2,626)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
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 11  1  1  0  0  0  0
  3  2  2  0  0  0  0
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  5  4  1  0  0  0  0
 15  5  2  0  0  0  0
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 16  6  2  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
  9 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
2632

>  <Formula> (2,627)
C10H14N5O4P

>  <MolWeight> (2,627)
299.223021

>  <Cat> (2,627)
S6729

>  <Name> (2,627)
Besifovir

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
Anti-infection

>  <Form> (2,627)
Free Base

>  <CAS> (2,627)
441785-25-7

>  <URL> (2,627)
http://www.selleck.cn/products/besifovir.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.8361    0.7933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4283    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  8 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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  4  6  1  0  0  0  0
  6 11  2  0  0  0  0
 11 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 10  1  0  0  0  0
 10  6  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
 20 18  2  0  0  0  0
 18 16  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
2633

>  <Formula> (2,628)
C22H25ClN6O

>  <MolWeight> (2,628)
424.9265

>  <Cat> (2,628)
S6730

>  <Name> (2,628)
CC-401 Hydrochloride

>  <Synonyms> (2,628)
N/A

>  <Target> (2,628)
JNK

>  <Form> (2,628)
Hydrochloride

>  <CAS> (2,628)
1438391-30-0

>  <URL> (2,628)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,629)
2634

>  <Formula> (2,629)
C27H27Cl2N5O3S

>  <MolWeight> (2,629)
572.50598

>  <Cat> (2,629)
S6735

>  <Name> (2,629)
JD-5037

>  <Synonyms> (2,629)
N/A

>  <Target> (2,629)
Cannabinoid Receptor

>  <Form> (2,629)
Free Base

>  <CAS> (2,629)
1392116-14-1

>  <URL> (2,629)
http://www.selleck.cn/products/id-5037.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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JNK

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Free Base

>  <CAS> (2,630)
929007-72-7

>  <URL> (2,630)
http://www.selleck.cn/products/db07268.html

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>  <Formula> (2,631)
C18H18F3NO4

>  <MolWeight> (2,631)
369.3350296

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S6742

>  <Name> (2,631)
Etofenamate

>  <Synonyms> (2,631)
N/A

>  <Target> (2,631)
Immunology & Inflamm

>  <Form> (2,631)
Free Base

>  <CAS> (2,631)
30544-47-9

>  <URL> (2,631)
http://www.selleck.cn/products/etofenamate.html

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csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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2637

>  <Formula> (2,632)
C20H23N3O2

>  <MolWeight> (2,632)
337.41552

>  <Cat> (2,632)
S6754

>  <Name> (2,632)
S1RA

>  <Synonyms> (2,632)
E-52862

>  <Target> (2,632)
Others

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
878141-96-9

>  <URL> (2,632)
http://www.selleck.cn/products/s1ra.html

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csChFnd80/09292410502D

 20 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,633)
2638

>  <Formula> (2,633)
C10H23BN2O6S

>  <MolWeight> (2,633)
310.17542

>  <Cat> (2,633)
S8455

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Talabostat (Val-boroPro, PT-100)

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BXCL701, L-valinyl-L-boroproline

>  <Target> (2,633)
DPP-4

>  <Form> (2,633)
Free Base

>  <CAS> (2,633)
150080-09-4

>  <URL> (2,633)
http://www.selleck.cn/products/talabostat.html

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csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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2639

>  <Formula> (2,634)
C21H23N3O5

>  <MolWeight> (2,634)
397.42442

>  <Cat> (2,634)
S8506

>  <Name> (2,634)
SCH-527123

>  <Synonyms> (2,634)
N/A

>  <Target> (2,634)
CXCR

>  <Form> (2,634)
Free Base

>  <CAS> (2,634)
473727-83-2

>  <URL> (2,634)
http://www.selleck.cn/products/sch-527123.html

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 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,635)
2640

>  <Formula> (2,635)
C29H31N7O3

>  <MolWeight> (2,635)
525.60154

>  <Cat> (2,635)
S8781

>  <Name> (2,635)
Selpercatinib (LOXO-292, ARRY-192)

>  <Synonyms> (2,635)
N/A

>  <Target> (2,635)
c-RET

>  <Form> (2,635)
Free Base

>  <CAS> (2,635)
2152628-33-4

>  <URL> (2,635)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,636)
2641

>  <Formula> (2,636)
C23H20N6O

>  <MolWeight> (2,636)
396.4445

>  <Cat> (2,636)
S8814

>  <Name> (2,636)
TAS6417

>  <Synonyms> (2,636)
N/A

>  <Target> (2,636)
EGFR

>  <Form> (2,636)
Free Base

>  <CAS> (2,636)
1661854-97-2

>  <URL> (2,636)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,637)
2642

>  <Formula> (2,637)
C22H22N6O3

>  <MolWeight> (2,637)
418.44848

>  <Cat> (2,637)
S8848

>  <Name> (2,637)
TAS-120

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
FGFR

>  <Form> (2,637)
Free Base

>  <CAS> (2,637)
1448169-71-8

>  <URL> (2,637)
http://www.selleck.cn/products/tas-120.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,638)
2643

>  <Formula> (2,638)
C23H16ClFN6OS

>  <MolWeight> (2,638)
478.9291432

>  <Cat> (2,638)
S8853

>  <Name> (2,638)
Belvarafenib(GDC5573, HM95573, RG6185)

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
Raf

>  <Form> (2,638)
Free Base

>  <CAS> (2,638)
1446113-23-0

>  <URL> (2,638)
http://www.selleck.cn/products/belvarafenib.html

$$$$

csChFnd80/09292410502D

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1472797-69-5

>  <URL> (2,642)
http://www.selleck.cn/products/ff-10101.html

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>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
ROS

>  <Form> (2,643)
Free Base

>  <CAS> (2,643)
1505515-69-4

>  <URL> (2,643)
http://www.selleck.cn/products/ds-6051b.html

$$$$

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>  <Formula> (2,644)
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>  <MolWeight> (2,644)
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>  <Cat> (2,644)
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>  <Name> (2,644)
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>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
Estrogen/progestogen

>  <Form> (2,644)
Free Base

>  <CAS> (2,644)
190791-29-8

>  <URL> (2,644)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

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 23 25  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
2650

>  <Formula> (2,645)
C27H37Cl2N3O3

>  <MolWeight> (2,645)
522.50698

>  <Cat> (2,645)
S6719

>  <Name> (2,645)
E6446 (dihydrochloride)

>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
TLR

>  <Form> (2,645)
Dihydrochloride

>  <CAS> (2,645)
1345675-25-3

>  <URL> (2,645)
http://www.selleck.cn/products/e6446.html

$$$$

csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
2651

>  <Formula> (2,646)
C12H14N2O2

>  <MolWeight> (2,646)
218.25176

>  <Cat> (2,646)
S5828

>  <Name> (2,646)
L-Abrine

>  <Synonyms> (2,646)
N-Methyl-L-tryptophan

>  <Target> (2,646)
Others

>  <Form> (2,646)
Free Base

>  <CAS> (2,646)
526-31-8

>  <URL> (2,646)
http://www.selleck.cn/products/l-abrine.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/09292410502D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.8982    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4752    4.2026    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
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  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
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  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
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 15 14  1  6  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  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
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 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,647)
2652

>  <Formula> (2,647)
C14H20NNaO11R

>  <MolWeight> (2,647)
401.29847

>  <Cat> (2,647)
S5650

>  <Name> (2,647)
Sodium Hyaluronate

>  <Target> (2,647)
Others

>  <Form> (2,647)
free base

>  <CAS> (2,647)
9067-32-7

>  <URL> (2,647)
http://selleckchem.com/products/.html

$$$$

csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.8165    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
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 34 36  2  0  0  0  0
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 19 23  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,648)
2653

>  <Formula> (2,648)
C31H34N4O2

>  <MolWeight> (2,648)
494.62726

>  <Cat> (2,648)
S2234

>  <Name> (2,648)
BIBF-0775

>  <Synonyms> (2,648)
N/A

>  <Target> (2,648)
TGF-beta/Smad

>  <Form> (2,648)
Free Base

>  <CAS> (2,648)
334951-90-5

>  <URL> (2,648)
http://www.selleck.cn/products/bibf-0775.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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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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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 11 14  2  0  0  0  0
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 22 23  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,649)
2654

>  <Formula> (2,649)
C18H18N2O3

>  <MolWeight> (2,649)
310.34712

>  <Cat> (2,649)
S6514

>  <Name> (2,649)
SU5408

>  <Synonyms> (2,649)
VEGFR2 Kinase Inhibitor I 

>  <Target> (2,649)
VEGFR

>  <Form> (2,649)
Free Base

>  <CAS> (2,649)
15966-93-5

>  <URL> (2,649)
http://www.selleck.cn/products/su5408.html

$$$$

csChFnd80/09292410502D

 39 43  0  0  0  0  0  0  0  0999 V2000
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Nrf2

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218600-44-3

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1369489-71-3

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1629138-41-5

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M  END
>  <Mol_ID> (2,654)
2659

>  <Formula> (2,654)
C18H12N6OS

>  <MolWeight> (2,654)
360.39248

>  <Cat> (2,654)
S6656

>  <Name> (2,654)
VAS2870

>  <Synonyms> (2,654)
N/A

>  <Target> (2,654)
NADPH-oxidase

>  <Form> (2,654)
Free Base

>  <CAS> (2,654)
722456-31-7

>  <URL> (2,654)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/09292410502D

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2660

>  <Formula> (2,655)
C25H20N4O2

>  <MolWeight> (2,655)
408.4519

>  <Cat> (2,655)
S6658

>  <Name> (2,655)
ETC-206

>  <Synonyms> (2,655)
ETC-1907206

>  <Target> (2,655)
MNK

>  <Form> (2,655)
Free Base

>  <CAS> (2,655)
1464151-33-4

>  <URL> (2,655)
http://www.selleck.cn/products/etc-206.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,656)
2661

>  <Formula> (2,656)
C26H21Cl3N8

>  <MolWeight> (2,656)
551.85754

>  <Cat> (2,656)
S6660

>  <Name> (2,656)
B-Raf inhibitor 1 dihydrochlorid

>  <Synonyms> (2,656)
N/A

>  <Target> (2,656)
Raf

>  <Form> (2,656)
Dihydrochloride

>  <CAS> (2,656)
1191385-19-9

>  <URL> (2,656)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/09292410502D

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2662

>  <Formula> (2,657)
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>  <MolWeight> (2,657)
529.5573096

>  <Cat> (2,657)
S6662

>  <Name> (2,657)
AST-487

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
FLT3

>  <Form> (2,657)
Free Base

>  <CAS> (2,657)
630124-46-8

>  <URL> (2,657)
http://www.selleck.cn/products/ast-487.html

$$$$

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M  END
>  <Mol_ID> (2,663)
2668

>  <Formula> (2,663)
C23H24N4O6

>  <MolWeight> (2,663)
452.45986

>  <Cat> (2,663)
S6689

>  <Name> (2,663)
Merimepodib

>  <Synonyms> (2,663)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,663)
Dehydrogenase

>  <Form> (2,663)
Free Base

>  <CAS> (2,663)
198821-22-6

>  <URL> (2,663)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,664)
2669

>  <Formula> (2,664)
C28H38N4O3

>  <MolWeight> (2,664)
478.62632

>  <Cat> (2,664)
S8812

>  <Name> (2,664)
CM272(CM-272)

>  <Synonyms> (2,664)
N/A

>  <Target> (2,664)
DNA Methyltransferase

>  <Form> (2,664)
Free Base

>  <CAS> (2,664)
1846570-31-7

>  <URL> (2,664)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,665)
2670

>  <Formula> (2,665)
C26H21F2N5O2S

>  <MolWeight> (2,665)
505.5390464

>  <Cat> (2,665)
S8882

>  <Name> (2,665)
ODM-203

>  <Synonyms> (2,665)
N/A

>  <Target> (2,665)
FGFR

>  <Form> (2,665)
Free Base

>  <CAS> (2,665)
1430723-35-5

>  <URL> (2,665)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,666)
2671

>  <Formula> (2,666)
C28H31N3O8S

>  <MolWeight> (2,666)
569.62604

>  <Cat> (2,666)
S8893

>  <Name> (2,666)
ND-630

>  <Synonyms> (2,666)
NDI-010976,ND-630

>  <Target> (2,666)
Acetyl-CoA carboxylase

>  <Form> (2,666)
Free Base

>  <CAS> (2,666)
1434635-54-7

>  <URL> (2,666)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    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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  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,667)
2672

>  <Formula> (2,667)
C4H7NO2S

>  <MolWeight> (2,667)
133.16888

>  <Cat> (2,667)
S8907

>  <Name> (2,667)
Dapansutrile ( OLT1177)

>  <Synonyms> (2,667)
N/A

>  <Target> (2,667)
NLRP3

>  <Form> (2,667)
Free Base

>  <CAS> (2,667)
54863-37-5

>  <URL> (2,667)
http://www.selleck.cn/products/dapansutrile-olt1177.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.5124    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
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 15 19  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 27 32  2  0  0  0  0
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 23 31  1  0  0  0  0
 12 23  1  0  0  0  0
  8 16  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,668)
2673

>  <Formula> (2,668)
C21H23N4O7PS2

>  <MolWeight> (2,668)
538.533681

>  <Cat> (2,668)
S8927

>  <Name> (2,668)
GSK2983559 (compound 3)

>  <Synonyms> (2,668)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (2,668)
RIP

>  <Form> (2,668)
Free Base

>  <CAS> (2,668)
1579965-12-0

>  <URL> (2,668)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  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
    6.0622    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
    3.6373    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
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  8  4  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,669)
2674

>  <Formula> (2,669)
C18H15ClN4O2

>  <MolWeight> (2,669)
354.7903

>  <Cat> (2,669)
S8949

>  <Name> (2,669)
Olutasidenib (FT-2102)

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
Dehydrogenase

>  <Form> (2,669)
Free Base

>  <CAS> (2,669)
1887014-12-1

>  <URL> (2,669)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/09292410502D

 60 66  0  0  0  0  0  0  0  0999 V2000
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Calenduloside F

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Immunology & Inflammation related

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Free Base

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51415-02-2

>  <URL> (2,670)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

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>  <Name> (2,671)
(20S)Ginsenoside Rg2

>  <Synonyms> (2,671)
N/A

>  <Target> (2,671)
Others

>  <Form> (2,671)
Free Base

>  <CAS> (2,671)
52286-74-5

>  <URL> (2,671)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

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>  <Cat> (2,672)
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>  <Synonyms> (2,672)
N/A

>  <Target> (2,672)
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>  <Form> (2,672)
Free Base

>  <CAS> (2,672)
65995-63-3

>  <URL> (2,672)
http://www.selleck.cn/products/punicalagin.html

$$$$

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>  <Cat> (2,673)
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>  <Name> (2,673)
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>  <Synonyms> (2,673)
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>  <Target> (2,673)
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>  <Form> (2,673)
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>  <CAS> (2,673)
19121-58-5

>  <URL> (2,673)
http://www.selleck.cn/products/solasonine.html

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Solamargine

>  <Synonyms> (2,674)
N/A

>  <Target> (2,674)
P-gp

>  <Form> (2,674)
Free Base

>  <CAS> (2,674)
20311-51-7

>  <URL> (2,674)
http://www.selleck.cn/products/solamargine.html

$$$$

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>  <Mol_ID> (2,675)
2680

>  <Formula> (2,675)
C28H34O14

>  <MolWeight> (2,675)
594.56116

>  <Cat> (2,675)
S9235

>  <Name> (2,675)
Didymin

>  <Synonyms> (2,675)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (2,675)
p53

>  <Form> (2,675)
Free Base

>  <CAS> (2,675)
14259-47-3

>  <URL> (2,675)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,676)
2681

>  <Formula> (2,676)
C28H32O14

>  <MolWeight> (2,676)
592.54528

>  <Cat> (2,676)
S9290

>  <Name> (2,676)
Linarin

>  <Synonyms> (2,676)
Acaciin, Buddleoside, Acacetin-7-O-rutinoside

>  <Target> (2,676)
Immunology & Inflammation related

>  <Form> (2,676)
Free Base

>  <CAS> (2,676)
480-36-4

>  <URL> (2,676)
http://www.selleck.cn/products/linarin.html

$$$$

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RAAS

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Free Base

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111902-57-9

>  <URL> (2,678)
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Src

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882663-88-9

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2687

>  <Formula> (2,682)
C15H13N3O2S

>  <MolWeight> (2,682)
299.34762

>  <Cat> (2,682)
S2418

>  <Name> (2,682)
Frentizole

>  <Synonyms> (2,682)
Frentizol

>  <Target> (2,682)
Beta Amyloid

>  <Form> (2,682)
Free Base

>  <CAS> (2,682)
26130-02-9

>  <URL> (2,682)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,683)
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>  <Formula> (2,683)
C13H18N2O2

>  <MolWeight> (2,683)
234.29422

>  <Cat> (2,683)
S2465

>  <Name> (2,683)
CPI-1189

>  <Synonyms> (2,683)
REN 1654,REN 1189

>  <Target> (2,683)
TNF-alpha

>  <Form> (2,683)
Free Base

>  <CAS> (2,683)
183619-38-7

>  <URL> (2,683)
http://www.selleck.cn/products/cpi-1189.html

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csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,684)
2689

>  <Formula> (2,684)
C12H13N3O3S

>  <MolWeight> (2,684)
279.31492

>  <Cat> (2,684)
S2600

>  <Name> (2,684)
Fexinidazole

>  <Synonyms> (2,684)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,684)
DNA/RNA Synthesis

>  <Form> (2,684)
Free Base

>  <CAS> (2,684)
59729-37-2

>  <URL> (2,684)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/09292410502D

 13 14  0  0  0  0  0  0  0  0999 V2000
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2690

>  <Formula> (2,685)
C10H7IN2

>  <MolWeight> (2,685)
282.08045

>  <Cat> (2,685)
S2643

>  <Name> (2,685)
4-IPP

>  <Synonyms> (2,685)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,685)
Immunology & Inflammation related

>  <Form> (2,685)
Free Base

>  <CAS> (2,685)
41270-96-6

>  <URL> (2,685)
http://www.selleck.cn/products/4-ipp.html

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csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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2691

>  <Formula> (2,686)
C15H16N6O3

>  <MolWeight> (2,686)
328.32594

>  <Cat> (2,686)
S6684

>  <Name> (2,686)
IOX4

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
HIF

>  <Form> (2,686)
Free Base

>  <CAS> (2,686)
1154097-71-8

>  <URL> (2,686)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/09292410502D

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2692

>  <Formula> (2,687)
C19H18BrIN4O2

>  <MolWeight> (2,687)
541.18029

>  <Cat> (2,687)
S8913

>  <Name> (2,687)
TH5487

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
Others

>  <Form> (2,687)
Free Base

>  <CAS> (2,687)
2304947-71-3

>  <URL> (2,687)
http://www.selleck.cn/products/th5487.html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3 18  2  0  0  0  0
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 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,688)
2693

>  <Formula> (2,688)
C18H16Cl2N4O2

>  <MolWeight> (2,688)
391.25124

>  <Cat> (2,688)
S8944

>  <Name> (2,688)
G150

>  <Synonyms> (2,688)
N/A

>  <Target> (2,688)
Others

>  <Form> (2,688)
Free Base

>  <CAS> (2,688)
2369751-30-2

>  <URL> (2,688)
http://www.selleck.cn/products/g150.html

$$$$

csChFnd80/09292410502D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  3 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,689)
2694

>  <Formula> (2,689)
C12H15N3O6

>  <MolWeight> (2,689)
297.264

>  <Cat> (2,689)
S2427

>  <Name> (2,689)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,689)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,689)
p53

>  <Form> (2,689)
Free Base

>  <CAS> (2,689)
2451-62-9

>  <URL> (2,689)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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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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    0.0000    1.4000    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
    8.4870    2.1000    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
    6.0622    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3622    3.3124    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 N   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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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,690)
2695

>  <Formula> (2,690)
C8H18N2O3S

>  <MolWeight> (2,690)
222.30512

>  <Cat> (2,690)
S2433

>  <Name> (2,690)
DL-Buthionine-Sulfoximine

>  <Synonyms> (2,690)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (2,690)
Others

>  <Form> (2,690)
Free Base

>  <CAS> (2,690)
5072-26-4

>  <URL> (2,690)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 12  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 21  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,691)
2696

>  <Formula> (2,691)
C15H13F2NO4S

>  <MolWeight> (2,691)
341.3298264

>  <Cat> (2,691)
S2595

>  <Name> (2,691)
FK-3311

>  <Synonyms> (2,691)
COX-2 Inhibitor V

>  <Target> (2,691)
COX

>  <Form> (2,691)
Free Base

>  <CAS> (2,691)
116686-15-8

>  <URL> (2,691)
http://www.selleckchem.com/products/fk-3311.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,692)
2697

>  <Formula> (2,692)
C16H19Cl2N3O4S

>  <MolWeight> (2,692)
420.31076

>  <Cat> (2,692)
S8900

>  <Name> (2,692)
SR18662 

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
KLF

>  <Form> (2,692)
Free Base

>  <CAS> (2,692)
no cas

>  <URL> (2,692)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (2,693)
2241300-51-4

>  <URL> (2,693)
http://www.selleckchem.com/products/as2863619.html

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>  <MolWeight> (2,694)
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>  <Cat> (2,694)
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>  <Name> (2,694)
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>  <Synonyms> (2,694)
N/A

>  <Target> (2,694)
I¦ÊB/IKK

>  <Form> (2,694)
Free Base

>  <CAS> (2,694)
1893397-65-3

>  <URL> (2,694)
http://www.selleckchem.com/products/tbk1-IKKe-in-1-compound1.html

$$$$

csChFnd80/09292410502D

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>  <Synonyms> (2,695)
N/A

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TAM Receptor

>  <Form> (2,695)
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>  <CAS> (2,695)
1646839-59-9

>  <URL> (2,695)
http://www.selleckchem.com/products/ono-7475.html

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1648843-04-2

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1550053-02-5

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2349386-89-4

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AhR

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2242464-44-2

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946387-07-1

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152121-53-4

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188817-13-2

>  <URL> (2,703)
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838810-96-1

>  <URL> (2,704)
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>  <URL> (2,705)
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N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

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COX

>  <Form> (2,706)
Free Base

>  <CAS> (2,706)
1011244-68-0

>  <URL> (2,706)
http://www.selleckchem.com/products/tfap.html

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>  <Mol_ID> (2,707)
2712

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293.27684

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STAT5-IN-1

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STAT

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Free Base

>  <CAS> (2,707)
285986-31-4

>  <URL> (2,707)
http://www.selleckchem.com/products/stat-in-1.html

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csChFnd80/09292410502D

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2713

>  <Formula> (2,708)
C25H20N2O2

>  <MolWeight> (2,708)
380.4385

>  <Cat> (2,708)
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>  <Name> (2,708)
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>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
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>  <Form> (2,708)
Free Base

>  <CAS> (2,708)
151358-48-4

>  <URL> (2,708)
http://www.selleckchem.com/products/dim-c-pphco2me.html

$$$$

csChFnd80/09292410502D

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>  <Formula> (2,709)
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ERK5-IN-2

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N/A

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ERK

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>  <CAS> (2,709)
1888305-96-1

>  <URL> (2,709)
http://www.selleckchem.com/products/erk5-in-2.html

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>  <CAS> (2,710)
1164462-05-8

>  <URL> (2,710)
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M  END
>  <Mol_ID> (2,711)
2716

>  <Formula> (2,711)
C23H18N2O

>  <MolWeight> (2,711)
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>  <Cat> (2,711)
S6799

>  <Name> (2,711)
DIM-C-pPhOH

>  <Synonyms> (2,711)
C-DIM8, CDIM8

>  <Target> (2,711)
Others

>  <Form> (2,711)
Free Base

>  <CAS> (2,711)
151358-47-3

>  <URL> (2,711)
http://www.selleckchem.com/products/dim-c-pphoh.html

$$$$

csChFnd80/09292410502D

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2717

>  <Formula> (2,712)
C20H13F2N3

>  <MolWeight> (2,712)
333.3341264

>  <Cat> (2,712)
S6807

>  <Name> (2,712)
TA-02

>  <Synonyms> (2,712)
N/A

>  <Target> (2,712)
p38 MAPK

>  <Form> (2,712)
Free Base

>  <CAS> (2,712)
1784751-19-4

>  <URL> (2,712)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,713)
2718

>  <Formula> (2,713)
C15H10FNO

>  <MolWeight> (2,713)
239.2444032

>  <Cat> (2,713)
S6808

>  <Name> (2,713)
SU5205

>  <Synonyms> (2,713)
N/A

>  <Target> (2,713)
VEGFR

>  <Form> (2,713)
Free Base

>  <CAS> (2,713)
3476-86-6

>  <URL> (2,713)
http://www.selleckchem.com/products/su-5205.html

$$$$

csChFnd80/09292410502D

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2719

>  <Formula> (2,714)
C16H13NO2

>  <MolWeight> (2,714)
251.27992

>  <Cat> (2,714)
S6809

>  <Name> (2,714)
SU5214

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
EGFR

>  <Form> (2,714)
Free Base

>  <CAS> (2,714)
186611-04-1

>  <URL> (2,714)
http://www.selleckchem.com/products/su-5214.html

$$$$

csChFnd80/09292410502D

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>  <Formula> (2,715)
C32H39N7O4

>  <MolWeight> (2,715)
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>  <Cat> (2,715)
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>  <Name> (2,715)
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>  <Synonyms> (2,715)
AP32788

>  <Target> (2,715)
EGFR

>  <Form> (2,715)
Free Base

>  <CAS> (2,715)
1847461-43-1

>  <URL> (2,715)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/09292410502D

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    3.1441    6.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
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  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
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  6 21  2  0  0  0  0
  7 17  3  0  0  0  0
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  8 21  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,716)
2721

>  <Formula> (2,716)
C12H13N5O4

>  <MolWeight> (2,716)
291.26272

>  <Cat> (2,716)
S6814

>  <Name> (2,716)
GS-441524

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
Anti-infection

>  <Form> (2,716)
Free Base

>  <CAS> (2,716)
1191237-69-0

>  <URL> (2,716)
http://www.selleckchem.com/products/gs-441524.html

$$$$

csChFnd80/09292410502D

 20 19  0  0  0  0  0  0  0  0999 V2000
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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
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  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,717)
2722

>  <Formula> (2,717)
C16H22Cl2N2

>  <MolWeight> (2,717)
313.26528

>  <Cat> (2,717)
S6822

>  <Name> (2,717)
TMB dihydrochloride

>  <Synonyms> (2,717)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB

>  <Target> (2,717)
Dyes

>  <Form> (2,717)
Dihydrochloride

>  <CAS> (2,717)
64285-73-0

>  <URL> (2,717)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,718)
2723

>  <Formula> (2,718)
C21H16ClFN2O3S

>  <MolWeight> (2,718)
430.8797432

>  <Cat> (2,718)
S8954

>  <Name> (2,718)
STING agonist-1 (G10)

>  <Synonyms> (2,718)
N/A

>  <Target> (2,718)
STING

>  <Form> (2,718)
Free Base

>  <CAS> (2,718)
702662-50-8

>  <URL> (2,718)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,719)
2724

>  <Formula> (2,719)
C18H18N2O5

>  <MolWeight> (2,719)
342.34592

>  <Cat> (2,719)
S0129

>  <Name> (2,719)
SB-297006

>  <Synonyms> (2,719)
N/A

>  <Target> (2,719)
CCR

>  <Form> (2,719)
Free Base

>  <CAS> (2,719)
58816-69-6

>  <URL> (2,719)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 11  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,720)
2725

>  <Formula> (2,720)
C15H9Cl2F3

>  <MolWeight> (2,720)
317.1331696

>  <Cat> (2,720)
S0154

>  <Name> (2,720)
CAY10465

>  <Synonyms> (2,720)
N/A

>  <Target> (2,720)
AhR

>  <Form> (2,720)
Free Base

>  <CAS> (2,720)
688348-33-6

>  <URL> (2,720)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,721)
2726

>  <Formula> (2,721)
C17H21ClN4O3S2

>  <MolWeight> (2,721)
428.95664

>  <Cat> (2,721)
S0209

>  <Name> (2,721)
BVT2733

>  <Synonyms> (2,721)
N/A

>  <Target> (2,721)
Dehydrogenase

>  <Form> (2,721)
Free Base

>  <CAS> (2,721)
376640-41-4

>  <URL> (2,721)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (2,722)
2727

>  <Formula> (2,722)
C18H13ClF3N3O2

>  <MolWeight> (2,722)
395.7629296

>  <Cat> (2,722)
S0285

>  <Name> (2,722)
Bay?41-4109?racemate

>  <Synonyms> (2,722)
BAY41-4109  Racemic

>  <Target> (2,722)
Anti-infection

>  <Form> (2,722)
Free Base

>  <CAS> (2,722)
298708-79-9

>  <URL> (2,722)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,723)
2728

>  <Formula> (2,723)
C21H18F3N5O

>  <MolWeight> (2,723)
413.3957296

>  <Cat> (2,723)
S0360

>  <Name> (2,723)
EGFR?Inhibitor

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
EGFR

>  <Form> (2,723)
Free Base

>  <CAS> (2,723)
879127-07-8

>  <URL> (2,723)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/09292410502D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,724)
2729

>  <Formula> (2,724)
C26H34N6O3S

>  <MolWeight> (2,724)
510.65156

>  <Cat> (2,724)
S0391

>  <Name> (2,724)
TG-89

>  <Synonyms> (2,724)
N/A

>  <Target> (2,724)
JAK

>  <Form> (2,724)
Free Base

>  <CAS> (2,724)
936091-56-4

>  <URL> (2,724)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   10.8827    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,725)
2730

>  <Formula> (2,725)
C18H18F3N3O3

>  <MolWeight> (2,725)
381.3490296

>  <Cat> (2,725)
S0436

>  <Name> (2,725)
Pleconaril

>  <Synonyms> (2,725)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (2,725)
Anti-infection

>  <Form> (2,725)
Free Base

>  <CAS> (2,725)
153168-05-9

>  <URL> (2,725)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,726)
2731

>  <Formula> (2,726)
C8H11N5O2

>  <MolWeight> (2,726)
209.20524

>  <Cat> (2,726)
S0443

>  <Name> (2,726)
Desciclovir

>  <Synonyms> (2,726)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (2,726)
Anti-infection

>  <Form> (2,726)
Free Base

>  <CAS> (2,726)
84408-37-7

>  <URL> (2,726)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,727)
2732

>  <Formula> (2,727)
C15H8F6N2O2

>  <MolWeight> (2,727)
362.2266392

>  <Cat> (2,727)
S0462

>  <Name> (2,727)
NS1619

>  <Synonyms> (2,727)
N/A

>  <Target> (2,727)
Potassium Channel

>  <Form> (2,727)
Free Base

>  <CAS> (2,727)
153587-01-0

>  <URL> (2,727)
http://www.selleckchem.com/products/ns-161.html

$$$$

csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,728)
2733

>  <Formula> (2,728)
C22H17FN4O2

>  <MolWeight> (2,728)
388.3943832

>  <Cat> (2,728)
S0470

>  <Name> (2,728)
RSV604

>  <Synonyms> (2,728)
A-60444

>  <Target> (2,728)
Anti-infection

>  <Form> (2,728)
Free Base

>  <CAS> (2,728)
676128-63-5

>  <URL> (2,728)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,729)
2734

>  <Formula> (2,729)
C28H30F2N6O8S

>  <MolWeight> (2,729)
648.6350064

>  <Cat> (2,729)
S0471

>  <Name> (2,729)
TD139

>  <Synonyms> (2,729)
GB0-139, °ëÈéÄýËØ-3ÒÖÖÆ¼Á

>  <Target> (2,729)
Galectin

>  <Form> (2,729)
Free Base

>  <CAS> (2,729)
1450824-22-2

>  <URL> (2,729)
http://www.selleckchem.com/products/td139.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,730)
2735

>  <Formula> (2,730)
C24H28N6O3S

>  <MolWeight> (2,730)
480.58252

>  <Cat> (2,730)
S0487

>  <Name> (2,730)
Sulfatinib

>  <Synonyms> (2,730)
HMPL-012, Sufatinib, Surfatinib

>  <Target> (2,730)
CSF-1R

>  <Form> (2,730)
Free Base

>  <CAS> (2,730)
1308672-74-3

>  <URL> (2,730)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,731)
2736

>  <Formula> (2,731)
C14H10BrNOS

>  <MolWeight> (2,731)
320.2043

>  <Cat> (2,731)
S0523

>  <Name> (2,731)
SB?4

>  <Synonyms> (2,731)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (2,731)
TGF-beta/Smad

>  <Form> (2,731)
Free Base

>  <CAS> (2,731)
100874-08-6

>  <URL> (2,731)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,732)
2737

>  <Formula> (2,732)
C22H20Cl2N4O4

>  <MolWeight> (2,732)
475.3246

>  <Cat> (2,732)
S0788

>  <Name> (2,732)
ML210

>  <Synonyms> (2,732)
CID 49766530

>  <Target> (2,732)
Glutathione Peroxida

>  <Form> (2,732)
Free Base

>  <CAS> (2,732)
1360705-96-9

>  <URL> (2,732)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,733)
2738

>  <Formula> (2,733)
C18H11BrN2O2

>  <MolWeight> (2,733)
367.19614

>  <Cat> (2,733)
S1050

>  <Name> (2,733)
TCS PIM-1 1 

>  <Synonyms> (2,733)
SC 204330

>  <Target> (2,733)
Pim

>  <Form> (2,733)
Free Base

>  <CAS> (2,733)
491871-58-0

>  <URL> (2,733)
http://www.selleckchem.com/products/tcs-pim-1-1.html

$$$$

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COX

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156897-06-2

>  <URL> (2,734)
http://www.selleckchem.com/products/licofelone.html

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>  <Formula> (2,735)
C17H14F2N4O

>  <MolWeight> (2,735)
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>  <Cat> (2,735)
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>  <Name> (2,735)
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>  <Synonyms> (2,735)
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>  <Target> (2,735)
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Free Base

>  <CAS> (2,735)
1443246-62-5

>  <URL> (2,735)
http://www.selleckchem.com/products/ml297.html

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csChFnd80/09292410502D

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2741

>  <Formula> (2,736)
C21H19NO3S

>  <MolWeight> (2,736)
365.44546

>  <Cat> (2,736)
S6615

>  <Name> (2,736)
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>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
COX

>  <Form> (2,736)
Free Base

>  <CAS> (2,736)
1226895-20-0

>  <URL> (2,736)
http://www.selleckchem.com/products/atb-346.html

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csChFnd80/09292410502D

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>  <Formula> (2,737)
C18H14N2O3

>  <MolWeight> (2,737)
306.31536

>  <Cat> (2,737)
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>  <Name> (2,737)
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>  <Synonyms> (2,737)
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>  <Target> (2,737)
EGFR

>  <Form> (2,737)
Free Base

>  <CAS> (2,737)
133550-49-9

>  <URL> (2,737)
http://www.selleckchem.com/products/tyrphostin-ag-528.html

$$$$

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>  <Formula> (2,738)
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>  <Synonyms> (2,738)
RU320521

>  <Target> (2,738)
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>  <Form> (2,738)
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>  <CAS> (2,738)
2262452-06-0

>  <URL> (2,738)
http://www.selleckchem.com/products/ru-521.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,739)
2744

>  <Formula> (2,739)
C23H26FN5O3

>  <MolWeight> (2,739)
439.4826432

>  <Cat> (2,739)
S6843

>  <Name> (2,739)
Vorolanib

>  <Synonyms> (2,739)
CM082

>  <Target> (2,739)
VEGFR

>  <Form> (2,739)
Free Base

>  <CAS> (2,739)
1013920-15-4

>  <URL> (2,739)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,740)
2745

>  <Formula> (2,740)
C10H13FN2O4

>  <MolWeight> (2,740)
244.2196232

>  <Cat> (2,740)
S6848

>  <Name> (2,740)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (2,740)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (2,740)
Reverse Transcriptas

>  <Form> (2,740)
Free Base

>  <CAS> (2,740)
25526-93-6

>  <URL> (2,740)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,741)
2746

>  <Formula> (2,741)
C24H24N4O5S

>  <MolWeight> (2,741)
480.53616

>  <Cat> (2,741)
S7688

>  <Name> (2,741)
Ki20227

>  <Synonyms> (2,741)
KI-20227

>  <Target> (2,741)
CSF-1R

>  <Form> (2,741)
Free Base

>  <CAS> (2,741)
623142-96-1

>  <URL> (2,741)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,742)
2747

>  <Formula> (2,742)
C18H20N4O4

>  <MolWeight> (2,742)
356.3758

>  <Cat> (2,742)
S7794

>  <Name> (2,742)
JNK Inhibitor VIII

>  <Synonyms> (2,742)
TCS?JNK?6o

>  <Target> (2,742)
JNK

>  <Form> (2,742)
Free Base

>  <CAS> (2,742)
894804-07-0

>  <URL> (2,742)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,743)
2748

>  <Formula> (2,743)
C24H34O4

>  <MolWeight> (2,743)
386.52436

>  <Cat> (2,743)
S7821

>  <Name> (2,743)
Bufalin

>  <Synonyms> (2,743)
BF

>  <Target> (2,743)
ATPase

>  <Form> (2,743)
Free Base

>  <CAS> (2,743)
465-21-4

>  <URL> (2,743)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,744)
2749

>  <Formula> (2,744)
C11H15N3O2S

>  <MolWeight> (2,744)
253.3207

>  <Cat> (2,744)
S0018

>  <Name> (2,744)
Verdiperstat

>  <Target> (2,744)
Peroxidases

>  <Form> (2,744)
free base

>  <CAS> (2,744)
890655-80-8

>  <URL> (2,744)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/09292410502D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,745)
2750

>  <Formula> (2,745)
C23H22N4O

>  <MolWeight> (2,745)
370.44698

>  <Cat> (2,745)
S0020

>  <Name> (2,745)
RK 24466

>  <Target> (2,745)
Src

>  <Form> (2,745)
free base

>  <CAS> (2,745)
213743-31-8

>  <URL> (2,745)
http://www.selleckchem.com/products/rk-24466.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,746)
2751

>  <Formula> (2,746)
C12H20N4O6S

>  <MolWeight> (2,746)
348.3754

>  <Cat> (2,746)
S0074

>  <Name> (2,746)
Relebactam

>  <Target> (2,746)
¦Â-lactamase

>  <Form> (2,746)
free base

>  <CAS> (2,746)
1174018-99-5

>  <URL> (2,746)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,747)
2752

>  <Formula> (2,747)
C16H10ClF3N2O

>  <MolWeight> (2,747)
338.7116096

>  <Cat> (2,747)
S0076

>  <Name> (2,747)
ABX464

>  <Target> (2,747)
Anti-infection

>  <Form> (2,747)
free base

>  <CAS> (2,747)
1258453-75-6

>  <URL> (2,747)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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484.6375

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BMS-813160

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CCR

>  <Form> (2,748)
free base

>  <CAS> (2,748)
1286279-29-5

>  <URL> (2,748)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/09292410502D

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2754

>  <Formula> (2,749)
C24H27F2N5O4

>  <MolWeight> (2,749)
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>  <Cat> (2,749)
S0088

>  <Name> (2,749)
Pemigatinib (INCB054828)

>  <Target> (2,749)
FGFR

>  <Form> (2,749)
free base

>  <CAS> (2,749)
1513857-77-6

>  <URL> (2,749)
http://www.selleckchem.com/products/pemigatinib-incb054828.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,750)
2755

>  <Formula> (2,750)
C16H10ClF6NO2

>  <MolWeight> (2,750)
397.6995192

>  <Cat> (2,750)
S0094

>  <Name> (2,750)
SR 0987

>  <Target> (2,750)
ROR

>  <Form> (2,750)
free base

>  <CAS> (2,750)
303126-97-8

>  <URL> (2,750)
http://www.selleckchem.com/products/sr0987.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,751)
2756

>  <Formula> (2,751)
C14H20ClNO2

>  <MolWeight> (2,751)
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>  <Cat> (2,751)
S0116

>  <Name> (2,751)
Piperoxan hydrochloride

>  <Target> (2,751)
Adrenergic Receptor

>  <Form> (2,751)
hydrochloride

>  <CAS> (2,751)
135-87-5

>  <URL> (2,751)
http://www.selleckchem.com/products/piperoxan-hydrochloride.html

$$$$

csChFnd80/09292410502D

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>  <Formula> (2,752)
C18H21NO4S

>  <MolWeight> (2,752)
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>  <Cat> (2,752)
S0125

>  <Name> (2,752)
CaCCinh-A01

>  <Target> (2,752)
Chloride Channel

>  <Form> (2,752)
free base

>  <CAS> (2,752)
407587-33-1

>  <URL> (2,752)
http://www.selleckchem.com/products/caccinh-a01.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,753)
2758

>  <Formula> (2,753)
C21H25N3O5S

>  <MolWeight> (2,753)
431.5053

>  <Cat> (2,753)
S0178

>  <Name> (2,753)
GLX351322

>  <Target> (2,753)
NADPH-oxidase

>  <Form> (2,753)
free base

>  <CAS> (2,753)
835598-94-2

>  <URL> (2,753)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/09292410502D

 27 27  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 13  6  1  0  0  0  0
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 17  2  2  0  0  0  0
 18  9  1  0  0  0  0
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 21  5  1  0  0  0  0
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 16  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,754)
2759

>  <Formula> (2,754)
C20H24Cl3N3O

>  <MolWeight> (2,754)
428.78306

>  <Cat> (2,754)
S0188

>  <Name> (2,754)
GSK369796 Dihydrochloride

>  <Target> (2,754)
Potassium Channel

>  <Form> (2,754)
Dihydrochloride

>  <CAS> (2,754)
1010411-21-8

>  <URL> (2,754)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,755)
2760

>  <Formula> (2,755)
C23H33N5O2

>  <MolWeight> (2,755)
411.54042

>  <Cat> (2,755)
S0194

>  <Name> (2,755)
Balicatib

>  <Target> (2,755)
Cysteine Protease

>  <Form> (2,755)
free base

>  <CAS> (2,755)
354813-19-7

>  <URL> (2,755)
http://www.selleckchem.com/products/balicatib.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,756)
2761

>  <Formula> (2,756)
C15H9Cl2NO

>  <MolWeight> (2,756)
290.14406

>  <Cat> (2,756)
S0228

>  <Name> (2,756)
SU 5201

>  <Target> (2,756)
Interleukins

>  <Form> (2,756)
free base

>  <CAS> (2,756)
114727-43-4

>  <URL> (2,756)
http://www.selleckchem.com/products/nsc-247030.html

$$$$

csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
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2306178-56-1

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VEGFR

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free base

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1055412-47-9

>  <URL> (2,758)
http://www.selleckchem.com/products/su5614.html

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csChFnd80/09292410502D

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S0305

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Prostaglandin Recept

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free base

>  <CAS> (2,759)
221529-58-4

>  <URL> (2,759)
http://www.selleckchem.com/products/ro1138452 -cay10441.html

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csChFnd80/09292410502D

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232271-19-1

>  <URL> (2,760)
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289480-64-4

>  <URL> (2,761)
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951151-97-6

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68844-77-9

>  <URL> (2,763)
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1292310-49-6

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NF-¦ÊB

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free base

>  <CAS> (2,766)
1197996-80-7

>  <URL> (2,766)
http://www.selleckchem.com/products/cbl-0137.html

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>  <Mol_ID> (2,767)
2772

>  <Formula> (2,767)
C23H40N2O3

>  <MolWeight> (2,767)
392.5753

>  <Cat> (2,767)
S0752

>  <Name> (2,767)
AUDA

>  <Target> (2,767)
Epoxide Hydrolase

>  <Form> (2,767)
free base

>  <CAS> (2,767)
479413-70-2

>  <URL> (2,767)
http://www.selleckchem.com/products/auda.html

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csChFnd80/09292410502D

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>  <Mol_ID> (2,768)
2773

>  <Formula> (2,768)
C17H17N3O

>  <MolWeight> (2,768)
279.33638

>  <Cat> (2,768)
S0777

>  <Name> (2,768)
APX-115 free base

>  <Target> (2,768)
NADPH-oxidase

>  <Form> (2,768)
free base

>  <CAS> (2,768)
1270084-92-8

>  <URL> (2,768)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/09292410502D

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2774

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C25H34N6O8S2

>  <MolWeight> (2,769)
610.70286

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S0785

>  <Name> (2,769)
Apilimod mesylate

>  <Target> (2,769)
Interleukins

>  <Form> (2,769)
mesylate

>  <CAS> (2,769)
870087-36-8

>  <URL> (2,769)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/09292410502D

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2775

>  <Formula> (2,770)
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>  <Cat> (2,770)
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>  <Name> (2,770)
3-Deazaadenosine hydrochloride

>  <Target> (2,770)
TNF-alpha

>  <Form> (2,770)
hydrochloride

>  <CAS> (2,770)
86583-19-9

>  <URL> (2,770)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,771)
2776

>  <Formula> (2,771)
C28H29NO6

>  <MolWeight> (2,771)
475.53296

>  <Cat> (2,771)
S0818

>  <Name> (2,771)
STAT3-IN-1

>  <Target> (2,771)
STAT

>  <Form> (2,771)
free base

>  <CAS> (2,771)
2059952-75-7

>  <URL> (2,771)
http://www.selleckchem.com/products/stat3-in-1.html

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csChFnd80/09292410502D

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M  END
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2777

>  <Formula> (2,772)
C15H8F2LiN5O3

>  <MolWeight> (2,772)
351.1935264

>  <Cat> (2,772)
S0853

>  <Name> (2,772)
SR-717?lithium

>  <Target> (2,772)
STING

>  <Form> (2,772)
free base

>  <CAS> (2,772)
2375421-09-1

>  <URL> (2,772)
http://www.selleckchem.com/products/sr-717.html

$$$$

csChFnd80/09292410502D

 27 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,773)
2778

>  <Formula> (2,773)
C21H17NO5

>  <MolWeight> (2,773)
363.36338

>  <Cat> (2,773)
S0906

>  <Name> (2,773)
6-Methoxydihydrosanguinarine

>  <Target> (2,773)
Anti-infection

>  <Form> (2,773)
free base

>  <CAS> (2,773)
151890-26-5

>  <URL> (2,773)
http://www.selleckchem.com/products/6-methoxydihydrosanguinarine.html

$$$$

csChFnd80/09292410502D

 18 21  0  0  0  0  0  0  0  0999 V2000
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2779

>  <Formula> (2,774)
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>  <MolWeight> (2,774)
217.2637

>  <Cat> (2,774)
S0917

>  <Name> (2,774)
Allosecurinin

>  <Target> (2,774)
Anti-infection

>  <Form> (2,774)
free base

>  <CAS> (2,774)
884-68-4

>  <URL> (2,774)
http://www.selleckchem.com/products/allosecurinin.html

$$$$

csChFnd80/09292410502D

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  9 10  1  0  0  0  0
 10  6  1  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  2  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,775)
2780

>  <Formula> (2,775)
C21H22O7

>  <MolWeight> (2,775)
386.39518

>  <Cat> (2,775)
S0924

>  <Name> (2,775)
Pteryxin

>  <Target> (2,775)
Others

>  <Form> (2,775)
free base

>  <CAS> (2,775)
13161-75-6

>  <URL> (2,775)
http://www.selleckchem.com/products/pteryxin.html

$$$$

csChFnd80/09292410502D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   10.8199    4.8523    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
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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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 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
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 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 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
 26 29  1  0  0  0  0
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,776)
2781

>  <Formula> (2,776)
C30H48O7

>  <MolWeight> (2,776)
520.69792

>  <Cat> (2,776)
S0949

>  <Name> (2,776)
Cucurbitacin IIb

>  <Target> (2,776)
STAT

>  <Form> (2,776)
free base

>  <CAS> (2,776)
50298-90-3

>  <URL> (2,776)
http://www.selleckchem.com/products/curcubitacin-iib.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1244    0.0000 N   0  3  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
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  1  8  1  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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 17 18  2  0  0  0  0
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 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,777)
2782

>  <Formula> (2,777)
C14H8N2O8S2

>  <MolWeight> (2,777)
396.35192

>  <Cat> (2,777)
S2764

>  <Name> (2,777)
DTNB

>  <Target> (2,777)
Anti-infection

>  <Form> (2,777)
free base

>  <CAS> (2,777)
69-78-3

>  <URL> (2,777)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/09292410502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   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
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    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
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  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,778)
2783

>  <Formula> (2,778)
C3H8O3

>  <MolWeight> (2,778)
92.09382

>  <Cat> (2,778)
S2766

>  <Name> (2,778)
Glycerol

>  <Target> (2,778)
Others

>  <Form> (2,778)
free base

>  <CAS> (2,778)
56-81-5

>  <URL> (2,778)
http://www.selleckchem.com/products/glycerol.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,779)
2784

>  <Formula> (2,779)
C10H14O

>  <MolWeight> (2,779)
150.21756

>  <Cat> (2,779)
S3205

>  <Name> (2,779)
Perillaldehyde

>  <Target> (2,779)
AhR

>  <Form> (2,779)
free base

>  <CAS> (2,779)
18031-40-8

>  <URL> (2,779)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    2.4207    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
  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,780)
2785

>  <Formula> (2,780)
C9H10O3

>  <MolWeight> (2,780)
166.1739

>  <Cat> (2,780)
S3210

>  <Name> (2,780)
3'-Hydroxy-4'-methoxyacetophenone

>  <Target> (2,780)
Anti-infection

>  <Form> (2,780)
free base

>  <CAS> (2,780)
6100-74-9

>  <URL> (2,780)
http://www.selleckchem.com/products/3-hydroxy-4-methoxyacetophenone.html

$$$$

csChFnd80/09292410502D

 38 40  0  0  0  0  0  0  0  0999 V2000
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   14.9355    1.8795    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.1480    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5728    3.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5728    5.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3604    6.0795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1480    5.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3604    7.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7811    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9397    6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    3.9820    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  1  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  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  9  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  6  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  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 24  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
 32 34  1  1  0  0  0
 30 35  1  1  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
  9  4  1  6  0  0  0
M  END
>  <Mol_ID> (2,781)
2786

>  <Formula> (2,781)
C15H22N2Na2O17P2

>  <MolWeight> (2,781)
610.265442

>  <Cat> (2,781)
S3216

>  <Name> (2,781)
Uridine 5'-diphosphoglucose disodium salt

>  <Target> (2,781)
P2 Receptor

>  <Form> (2,781)
disodium

>  <CAS> (2,781)
28053-08-9

>  <URL> (2,781)
http://www.selleckchem.com/products/uridine-5-diphosphoglucose-disodium-salt.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,782)
2787

>  <Formula> (2,782)
C7H7NO2

>  <MolWeight> (2,782)
137.13598

>  <Cat> (2,782)
S3220

>  <Name> (2,782)
Trigonelline

>  <Target> (2,782)
Phospholipase (e.g. 

>  <Form> (2,782)
free base

>  <CAS> (2,782)
535-83-1

>  <URL> (2,782)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    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
    2.4249    0.0000    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 O   0  0  0  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
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    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
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  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  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,783)
2788

>  <Formula> (2,783)
C16H22O7

>  <MolWeight> (2,783)
326.34168

>  <Cat> (2,783)
S3222

>  <Name> (2,783)
Raspberry ketone glucoside

>  <Target> (2,783)
ROS

>  <Form> (2,783)
free base

>  <CAS> (2,783)
38963-94-9

>  <URL> (2,783)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,784)
2789

>  <Formula> (2,784)
C7H14O6

>  <MolWeight> (2,784)
194.18246

>  <Cat> (2,784)
S3223

>  <Name> (2,784)
L-Quebrachitol

>  <Target> (2,784)
TGF-beta/Smad

>  <Form> (2,784)
free base

>  <CAS> (2,784)
642-38-6

>  <URL> (2,784)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372    4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    6.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    6.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    7.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    8.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
2790

>  <Formula> (2,785)
C20H28O2

>  <MolWeight> (2,785)
300.43512

>  <Cat> (2,785)
S3226

>  <Name> (2,785)
Dehydroabietic acid

>  <Target> (2,785)
Anti-infection

>  <Form> (2,785)
free base

>  <CAS> (2,785)
1740-19-8

>  <URL> (2,785)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   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
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   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
    1.2082    2.1000    0.0000 O   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
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    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  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (2,786)
2791

>  <Formula> (2,786)
C17H14O4

>  <MolWeight> (2,786)
282.29066

>  <Cat> (2,786)
S3227

>  <Name> (2,786)
5,7-Dimethoxyflavone

>  <Target> (2,786)
P450 (e.g. CYP17)

>  <Form> (2,786)
free base

>  <CAS> (2,786)
21392-57-4

>  <URL> (2,786)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/09292410502D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   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
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,787)
2792

>  <Formula> (2,787)
C16H24NO5+

>  <MolWeight> (2,787)
310.36546

>  <Cat> (2,787)
S3235

>  <Name> (2,787)
Sinapine

>  <Target> (2,787)
P-gp

>  <Form> (2,787)
free base

>  <CAS> (2,787)
18696-26-9

>  <URL> (2,787)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/09292410502D

 28 33  0  0  0  0  0  0  0  0999 V2000
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    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
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  3 28  1  0  0  0  0
  4 28  2  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
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,788)
2793

>  <Formula> (2,788)
C24H32O4

>  <MolWeight> (2,788)
384.50848

>  <Cat> (2,788)
S3238

>  <Name> (2,788)
Resibufogenin

>  <Target> (2,788)
RIP kinase

>  <Form> (2,788)
free base

>  <CAS> (2,788)
465-39-4

>  <URL> (2,788)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  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
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,789)
2794

>  <Formula> (2,789)
C14H18O9

>  <MolWeight> (2,789)
330.28732

>  <Cat> (2,789)
S3240

>  <Name> (2,789)
Phaseoloidin

>  <Target> (2,789)
Others

>  <Form> (2,789)
free base

>  <CAS> (2,789)
118555-82-1

>  <URL> (2,789)
http://www.selleckchem.com/products/phaseoloidin.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,790)
2795

>  <Formula> (2,790)
C18H20O5

>  <MolWeight> (2,790)
316.3484

>  <Cat> (2,790)
S3242

>  <Name> (2,790)
Loureirin B

>  <Target> (2,790)
PAI-1

>  <Form> (2,790)
free base

>  <CAS> (2,790)
119425-90-0

>  <URL> (2,790)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/09292410502D

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AChR

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free base

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97230-46-1

>  <URL> (2,791)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

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csChFnd80/09292410502D

  8  8  0  0  0  0  0  0  0  0999 V2000
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S3251

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free base

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13190-34-6

>  <URL> (2,792)
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csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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C17H14O6

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S3255

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COX

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free base

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520-12-7

>  <URL> (2,793)
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csChFnd80/09292410502D

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2799

>  <Formula> (2,794)
C16H12O4

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268.26408

>  <Cat> (2,794)
S3256

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Tectochrysin

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NF-¦ÊB

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free base

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520-28-5

>  <URL> (2,794)
http://www.selleckchem.com/products/tectochrysin.html

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csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
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171485-39-5

>  <URL> (2,795)
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 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,796)
2801

>  <Formula> (2,796)
C27H30O15

>  <MolWeight> (2,796)
594.5181

>  <Cat> (2,796)
S3267

>  <Name> (2,796)
Kaempferol-3-O-rutinoside

>  <Target> (2,796)
Apoptosis related

>  <Form> (2,796)
free base

>  <CAS> (2,796)
17650-84-9

>  <URL> (2,796)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/09292410502D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,797)
2802

>  <Formula> (2,797)
C23H23NO6

>  <MolWeight> (2,797)
409.43182

>  <Cat> (2,797)
S3269

>  <Name> (2,797)
Acetylcorynoline

>  <Target> (2,797)
Anti-infection

>  <Form> (2,797)
free base

>  <CAS> (2,797)
18797-80-3

>  <URL> (2,797)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,798)
2803

>  <Formula> (2,798)
C23H34O15

>  <MolWeight> (2,798)
550.50706

>  <Cat> (2,798)
S3270

>  <Name> (2,798)
Genipin 1-O-beta-D-gentiobioside

>  <Target> (2,798)
Anti-infection

>  <Form> (2,798)
free base

>  <CAS> (2,798)
29307-60-6

>  <URL> (2,798)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/09292410502D

 38 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,799)
2804

>  <Formula> (2,799)
C30H16O8

>  <MolWeight> (2,799)
504.44324

>  <Cat> (2,799)
S3273

>  <Name> (2,799)
Hypericin

>  <Target> (2,799)
MAO

>  <Form> (2,799)
free base

>  <CAS> (2,799)
548-04-9

>  <URL> (2,799)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,800)
2805

>  <Formula> (2,800)
C12H16O4

>  <MolWeight> (2,800)
224.25304

>  <Cat> (2,800)
S3275

>  <Name> (2,800)
Senkyunolide I

>  <Target> (2,800)
ERK

>  <Form> (2,800)
free base

>  <CAS> (2,800)
94596-28-8

>  <URL> (2,800)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,801)
2806

>  <Formula> (2,801)
C51H82O20

>  <MolWeight> (2,801)
1015.18478

>  <Cat> (2,801)
S3279

>  <Name> (2,801)
Polyphyllin B (Formosanin C)

>  <Target> (2,801)
Anti-infection

>  <Form> (2,801)
free base

>  <CAS> (2,801)
50773-42-7

>  <URL> (2,801)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,802)
2807

>  <Formula> (2,802)
C15H18O2

>  <MolWeight> (2,802)
230.30222

>  <Cat> (2,802)
S3280

>  <Name> (2,802)
Linderene

>  <Target> (2,802)
Anti-infection

>  <Form> (2,802)
free base

>  <CAS> (2,802)
26146-27-0

>  <URL> (2,802)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,803)
2808

>  <Formula> (2,803)
C14H14O4

>  <MolWeight> (2,803)
246.25856

>  <Cat> (2,803)
S3283

>  <Name> (2,803)
Marmesin

>  <Target> (2,803)
COX

>  <Form> (2,803)
free base

>  <CAS> (2,803)
13849-08-6

>  <URL> (2,803)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,804)
2809

>  <Formula> (2,804)
C27H34O12

>  <MolWeight> (2,804)
550.55166

>  <Cat> (2,804)
S3284

>  <Name> (2,804)
Tracheloside

>  <Target> (2,804)
phosphatase

>  <Form> (2,804)
free base

>  <CAS> (2,804)
33464-71-0

>  <URL> (2,804)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/09292410502D

 49 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,805)
2810

>  <Formula> (2,805)
C36H58O10

>  <MolWeight> (2,805)
650.83972

>  <Cat> (2,805)
S3287

>  <Name> (2,805)
Rosamultin

>  <Target> (2,805)
HIV Protease

>  <Form> (2,805)
free base

>  <CAS> (2,805)
88515-58-6

>  <URL> (2,805)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,806)
2811

>  <Formula> (2,806)
C17H24O2

>  <MolWeight> (2,806)
260.37126

>  <Cat> (2,806)
S3292

>  <Name> (2,806)
Falcarindiol

>  <Target> (2,806)
NOS

>  <Form> (2,806)
free base

>  <CAS> (2,806)
225110-25-8

>  <URL> (2,806)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/09292410502D

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  4  6  2  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  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 10  1  0  0  0  0
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  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  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 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,807)
2812

>  <Formula> (2,807)
C17H24O11

>  <MolWeight> (2,807)
404.36586

>  <Cat> (2,807)
S3293

>  <Name> (2,807)
Gardenoside

>  <Target> (2,807)
Interleukins

>  <Form> (2,807)
free base

>  <CAS> (2,807)
24512-62-7

>  <URL> (2,807)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   12.1632    9.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   12.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
 20  7  1  6  0  0  0
  8 27  1  0  0  0  0
  9 23  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  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
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  1  0  0  0  0
 18 25  1  1  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,808)
2813

>  <Formula> (2,808)
C21H22O11

>  <MolWeight> (2,808)
450.39278

>  <Cat> (2,808)
S3295

>  <Name> (2,808)
Taxifolin 7-rhamnoside

>  <Target> (2,808)
Anti-infection

>  <Form> (2,808)
free base

>  <CAS> (2,808)
137592-12-2

>  <URL> (2,808)
http://www.selleckchem.com/products/taxifolin-7-rhamnoside.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    6.0538    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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  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  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 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,809)
2814

>  <Formula> (2,809)
C16H12O6

>  <MolWeight> (2,809)
300.26288

>  <Cat> (2,809)
S3296

>  <Name> (2,809)
Hispidulin

>  <Target> (2,809)
Pim

>  <Form> (2,809)
free base

>  <CAS> (2,809)
1447-88-7

>  <URL> (2,809)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
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 12 14  2  0  0  0  0
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  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
2815

>  <Formula> (2,810)
C12H16N2O

>  <MolWeight> (2,810)
204.26824

>  <Cat> (2,810)
S3298

>  <Name> (2,810)
Caulophylline (N-Methylcytisine)

>  <Target> (2,810)
AChR

>  <Form> (2,810)
free base

>  <CAS> (2,810)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (2,810)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    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
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    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  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
 12 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
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,811)
2816

>  <Formula> (2,811)
C19H18NO4+

>  <MolWeight> (2,811)
324.35052

>  <Cat> (2,811)
S3299

>  <Name> (2,811)
Demethyleneberberine

>  <Target> (2,811)
Peroxidases

>  <Form> (2,811)
free base

>  <CAS> (2,811)
25459-91-0

>  <URL> (2,811)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/09292410502D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 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 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,812)
2817

>  <Formula> (2,812)
C25H24O12

>  <MolWeight> (2,812)
516.45086

>  <Cat> (2,812)
S3301

>  <Name> (2,812)
Cynarin

>  <Target> (2,812)
CD markers

>  <Form> (2,812)
free base

>  <CAS> (2,812)
30964-13-7

>  <URL> (2,812)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/09292410502D

 24 29  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 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  3  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  2  0  0  0  0
 17 12  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 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,813)
2818

>  <Formula> (2,813)
C19H17NO4

>  <MolWeight> (2,813)
323.34258

>  <Cat> (2,813)
S3304

>  <Name> (2,813)
Stylopine (Trahydocoptisine)

>  <Target> (2,813)
NOS

>  <Form> (2,813)
free base

>  <CAS> (2,813)
4312-32-7

>  <URL> (2,813)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
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  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
 12  7  2  0  0  0  0
  9 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 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,814)
2819

>  <Formula> (2,814)
C16H12O5

>  <MolWeight> (2,814)
284.26348

>  <Cat> (2,814)
S3307

>  <Name> (2,814)
Galangin 3-methyl ether

>  <Target> (2,814)
Anti-infection

>  <Form> (2,814)
free base

>  <CAS> (2,814)
6665-74-3

>  <URL> (2,814)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/09292410502D

 22 22  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
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,815)
2820

>  <Formula> (2,815)
C13H12O9

>  <MolWeight> (2,815)
312.22898

>  <Cat> (2,815)
S3308

>  <Name> (2,815)
Caftaric acid

>  <Target> (2,815)
Anti-infection

>  <Form> (2,815)
free base

>  <CAS> (2,815)
67879-58-7

>  <URL> (2,815)
http://www.selleckchem.com/products/caftaric-acid.html

$$$$

csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,816)
2821

>  <Formula> (2,816)
C12H6Cl2O2

>  <MolWeight> (2,816)
253.08084

>  <Cat> (2,816)
S6570

>  <Name> (2,816)
TPI-1

>  <Target> (2,816)
phosphatase

>  <Form> (2,816)
free base

>  <CAS> (2,816)
79756-69-7

>  <URL> (2,816)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,817)
2822

>  <Formula> (2,817)
C16H15NO4

>  <MolWeight> (2,817)
285.2946

>  <Cat> (2,817)
S6597

>  <Name> (2,817)
TLR2-IN-C29

>  <Target> (2,817)
TLR

>  <Form> (2,817)
free base

>  <CAS> (2,817)
363600-92-4

>  <URL> (2,817)
http://www.selleckchem.com/products/tlr2-in-c29.html

$$$$

csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,818)
2823

>  <Formula> (2,818)
C14H19N5O4S

>  <MolWeight> (2,818)
353.39676

>  <Cat> (2,818)
S6664

>  <Name> (2,818)
Gefapixant

>  <Target> (2,818)
P2 Receptor

>  <Form> (2,818)
free base

>  <CAS> (2,818)
1015787-98-0

>  <URL> (2,818)
http://www.selleckchem.com/products/gefapixant.html

$$$$

csChFnd80/09292410502D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,819)
2824

>  <Formula> (2,819)
C27H33ClN2O4

>  <MolWeight> (2,819)
485.01492

>  <Cat> (2,819)
S6760

>  <Name> (2,819)
LM22B-10

>  <Target> (2,819)
Trk receptor

>  <Form> (2,819)
free base

>  <CAS> (2,819)
342777-54-2

>  <URL> (2,819)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/09292410502D

 31 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,820)
2825

>  <Formula> (2,820)
C20H15F3N8

>  <MolWeight> (2,820)
424.3819096

>  <Cat> (2,820)
S6762

>  <Name> (2,820)
Bozitinib (PLB-1001)

>  <Target> (2,820)
c-Met

>  <Form> (2,820)
free base

>  <CAS> (2,820)
1440964-89-5

>  <URL> (2,820)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,821)
2826

>  <Formula> (2,821)
C10H6N2O3S2

>  <MolWeight> (2,821)
266.29624

>  <Cat> (2,821)
S6801

>  <Name> (2,821)
AKOS B018304

>  <Target> (2,821)
Anti-infection

>  <Form> (2,821)
free base

>  <CAS> (2,821)
6308-22-1

>  <URL> (2,821)
http://www.selleckchem.com/products/akos-b018304.html

$$$$

csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,822)
2827

>  <Formula> (2,822)
C11H15NO3

>  <MolWeight> (2,822)
209.2417

>  <Cat> (2,822)
S6802

>  <Name> (2,822)
Etosalamide

>  <Target> (2,822)
Anti-infection

>  <Form> (2,822)
free base

>  <CAS> (2,822)
15302-15-5

>  <URL> (2,822)
http://www.selleckchem.com/products/etosalamide.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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DDR

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no

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http://www.selleckchem.com/products/vu6015929.html

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csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,824)
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>  <MolWeight> (2,824)
304.3856

>  <Cat> (2,824)
S6845

>  <Name> (2,824)
GRL0617

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DUB

>  <Form> (2,824)
free base

>  <CAS> (2,824)
1093070-16-6

>  <URL> (2,824)
http://www.selleckchem.com/products/grl0617.html

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csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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2830

>  <Formula> (2,825)
C24H28N6O

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416.51872

>  <Cat> (2,825)
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GPR

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free base

>  <CAS> (2,825)
1401728-56-0

>  <URL> (2,825)
http://www.selleckchem.com/products/ne-52-qq57.html

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csChFnd80/09292410502D

 18 16  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,826)
C5H7N6NaO5S

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286.20105

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S6854

>  <Name> (2,826)
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>  <Target> (2,826)
Nucleoside Analog/An

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free base

>  <CAS> (2,826)
928659-17-0

>  <URL> (2,826)
http://www.selleckchem.com/products/triazavirin.html

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csChFnd80/09292410502D

 17 16  0  0  0  0  0  0  0  0999 V2000
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>  <Name> (2,827)
Glyceryl monocaprate (Monocaprin)

>  <Target> (2,827)
Anti-infection

>  <Form> (2,827)
free base

>  <CAS> (2,827)
26402-22-2

>  <URL> (2,827)
http://www.selleckchem.com/products/monocaprin.html

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csChFnd80/09292410502D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,828)
2833

>  <Formula> (2,828)
C29H35F3N8O5S

>  <MolWeight> (2,828)
664.6990096

>  <Cat> (2,828)
S6868

>  <Name> (2,828)
Alflutinib (AST2818) mesylate

>  <Target> (2,828)
EGFR

>  <Form> (2,828)
mesylate

>  <CAS> (2,828)
1869057-83-9

>  <URL> (2,828)
http://www.selleckchem.com/products/alflutinib-ast2818-.html

$$$$

csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,829)
2834

>  <Formula> (2,829)
C31H29FN4O5

>  <MolWeight> (2,829)
556.5841632

>  <Cat> (2,829)
S6870

>  <Name> (2,829)
Ningetinib

>  <Target> (2,829)
c-Met

>  <Form> (2,829)
free base

>  <CAS> (2,829)
1394820-69-9

>  <URL> (2,829)
http://www.selleckchem.com/products/ningetinib.html

$$$$

csChFnd80/09292410502D

  7  5  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,830)
2835

>  <Formula> (2,830)
C2H2NNaO3

>  <MolWeight> (2,830)
111.03195

>  <Cat> (2,830)
S6871

>  <Name> (2,830)
Sodium oxamate

>  <Target> (2,830)
LDH

>  <Form> (2,830)
Sodium

>  <CAS> (2,830)
565-73-1

>  <URL> (2,830)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,831)
2836

>  <Formula> (2,831)
C20H11N5OS

>  <MolWeight> (2,831)
369.39924

>  <Cat> (2,831)
S6882

>  <Name> (2,831)
HI-TOPK-032

>  <Target> (2,831)
TOPK

>  <Form> (2,831)
free base

>  <CAS> (2,831)
487020-03-1

>  <URL> (2,831)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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free base

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2095704-43-9

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S6889

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GPR

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free base

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2756-87-8

>  <URL> (2,833)
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RCM-1

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Interleukins

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free base

>  <CAS> (2,834)
339163-65-4

>  <URL> (2,834)
http://www.selleckchem.com/products/rcm-1.html

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free base

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521310-51-0

>  <URL> (2,835)
http://www.selleckchem.com/products/mcp110.html

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

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C22H26N2O4

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Cysteine Protease

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88191-84-8

>  <URL> (2,837)
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>  <Formula> (2,838)
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>  <Target> (2,838)
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>  <Form> (2,838)
free base

>  <CAS> (2,838)
1421693-22-2

>  <URL> (2,838)
http://www.selleckchem.com/products/cdki-73.html

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>  <Name> (2,839)
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PAD

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hydrochloride

>  <CAS> (2,839)
1652591-81-5

>  <URL> (2,839)
http://www.selleckchem.com/products/gsk484-hcl.html

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>  <Formula> (2,840)
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>  <MolWeight> (2,840)
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>  <Cat> (2,840)
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>  <Target> (2,840)
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>  <Form> (2,840)
free base

>  <CAS> (2,840)
497223-25-3

>  <URL> (2,840)
http://www.selleckchem.com/products/cenicriviroc.html

$$$$

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>  <Mol_ID> (2,841)
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>  <Formula> (2,841)
C19H16N2O2S

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S8543

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SIK

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free base

>  <CAS> (2,841)
1613710-01-2

>  <URL> (2,841)
http://www.selleckchem.com/products/arn-3236.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,842)
2847

>  <Formula> (2,842)
C20H17F2N5O2

>  <MolWeight> (2,842)
397.3780864

>  <Cat> (2,842)
S8845

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GSK3145095

>  <Target> (2,842)
RIP kinase

>  <Form> (2,842)
free base

>  <CAS> (2,842)
1622849-43-7

>  <URL> (2,842)
http://www.selleckchem.com/products/gsk3145095.html

$$$$

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>  <Mol_ID> (2,843)
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>  <Formula> (2,843)
C26H16ClF9N2O2

>  <MolWeight> (2,843)
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>  <Name> (2,843)
MYCi361

>  <Target> (2,843)
c-Myc

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free base

>  <CAS> (2,843)
2289690-31-7

>  <URL> (2,843)
http://www.selleckchem.com/products/myci361.html

$$$$

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MYCi975

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c-Myc

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free base

>  <CAS> (2,844)
2289691-01-4

>  <URL> (2,844)
http://www.selleckchem.com/products/myci975.html

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S8916

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BI-3406

>  <Target> (2,845)
Ras

>  <Form> (2,845)
free base

>  <CAS> (2,845)
2230836-55-0

>  <URL> (2,845)
http://www.selleckchem.com/products/bi-3406.html

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>  <Formula> (2,846)
C24H29F3N4O6

>  <MolWeight> (2,846)
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>  <Cat> (2,846)
S8931

>  <Name> (2,846)
SB290157 trifluoroacetate

>  <Target> (2,846)
Others

>  <Form> (2,846)
trifluoroacetate

>  <CAS> (2,846)
1140525-25-2

>  <URL> (2,846)
http://www.selleckchem.com/products/sb290157-trifluoroacetate.html

$$$$

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>  <Formula> (2,847)
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>  <MolWeight> (2,847)
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>  <Cat> (2,847)
S8974

>  <Name> (2,847)
GSK2795039

>  <Target> (2,847)
NADPH-oxidase

>  <Form> (2,847)
free base

>  <CAS> (2,847)
1415925-18-6

>  <URL> (2,847)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

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163239-22-3

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2857

>  <Formula> (2,852)
C35H34N2O7

>  <MolWeight> (2,852)
594.65366

>  <Cat> (2,852)
S9610

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BMS-1001

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PD-1/PD-L1

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free base

>  <CAS> (2,852)
2113650-03-4

>  <URL> (2,852)
http://www.selleckchem.com/products/bms-1001.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,853)
2858

>  <Formula> (2,853)
C18H32O3

>  <MolWeight> (2,853)
296.44488

>  <Cat> (2,853)
S9611

>  <Name> (2,853)
ABTL-0812

>  <Target> (2,853)
Others

>  <Form> (2,853)
free base

>  <CAS> (2,853)
57818-44-7

>  <URL> (2,853)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,854)
2859

>  <Formula> (2,854)
C21H13ClD3F3N4O3

>  <MolWeight> (2,854)
467.843434934

>  <Cat> (2,854)
S9621

>  <Name> (2,854)
Donafenib (Sorafenib D3)

>  <Target> (2,854)
Raf

>  <Form> (2,854)
free base

>  <CAS> (2,854)
1130115-44-4

>  <URL> (2,854)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,855)
2860

>  <Formula> (2,855)
C27H27F2N5O3

>  <MolWeight> (2,855)
507.5317864

>  <Cat> (2,855)
S9660

>  <Name> (2,855)
Remibrutinib (LOU064)

>  <Target> (2,855)
BTK

>  <Form> (2,855)
free base

>  <CAS> (2,855)
1787294-07-8

>  <URL> (2,855)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,856)
2861

>  <Formula> (2,856)
C28H40N6O

>  <MolWeight> (2,856)
476.6568

>  <Cat> (2,856)
S9662

>  <Name> (2,856)
UNC2025

>  <Target> (2,856)
FLT3

>  <Form> (2,856)
free base

>  <CAS> (2,856)
1429881-91-3

>  <URL> (2,856)
http://www.selleckchem.com/products/unc2025.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,857)
2862

>  <Formula> (2,857)
C97H144FN33O19S2

>  <MolWeight> (2,857)
2159.5193632

>  <Cat> (2,857)
S9665

>  <Name> (2,857)
Motixafortide (BL-8040)

>  <Target> (2,857)
CXCR

>  <Form> (2,857)
free base

>  <CAS> (2,857)
664334-36-5

>  <URL> (2,857)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,858)
2863

>  <Formula> (2,858)
C24H16Cl2O7

>  <MolWeight> (2,858)
487.28564

>  <Cat> (2,858)
S9687

>  <Name> (2,858)
H2DCFDA

>  <Target> (2,858)
ROS

>  <Form> (2,858)
free base

>  <CAS> (2,858)
4091-99-0

>  <URL> (2,858)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,859)
2864

>  <Formula> (2,859)
C20H32N6O12S2

>  <MolWeight> (2,859)
612.63108

>  <Cat> (2,859)
S3743

>  <Name> (2,859)
Oxiglutatione

>  <Synonyms> (2,859)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,859)
others

>  <Form> (2,859)
Free Base

>  <CAS> (2,859)
27025-41-8

>  <URL> (2,859)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/09292410502D

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    0.2292   10.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667   10.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7208   12.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2091    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   12.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   12.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   12.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    0.2697    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  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  1  0  0  0  0
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  5  7  2  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
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 11 17  1  0  0  0  0
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 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
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 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 38  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 33 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,860)
2865

>  <Formula> (2,860)
C34H32ClFeN4O4

>  <MolWeight> (2,860)
651.94028

>  <Cat> (2,860)
S5645

>  <Name> (2,860)
Hemin

>  <Synonyms> (2,860)
protohemin

>  <Target> (2,860)
others

>  <Form> (2,860)
Free Base

>  <CAS> (2,860)
16009-13-5

>  <URL> (2,860)
https://www.selleckchem.com/products/hemin.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2539    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    8.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 25  2  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,861)
2866

>  <Formula> (2,861)
C22H22N2O2

>  <MolWeight> (2,861)
346.42228

>  <Cat> (2,861)
S0515

>  <Name> (2,861)
PLpro inhibitor

>  <Synonyms> (2,861)
N/A

>  <Target> (2,861)
DUB. Anti-infection

>  <Form> (2,861)
Free Base

>  <CAS> (2,861)
1093070-14-4

>  <URL> (2,861)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.2514    0.0000 N   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
    4.8497    8.4000    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    9.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   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
    7.3697    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,862)
2867

>  <Formula> (2,862)
C13H12ClNO3

>  <MolWeight> (2,862)
265.69228

>  <Cat> (2,862)
S0524

>  <Name> (2,862)
A2793

>  <Synonyms> (2,862)
Ethyl [(5-Chloroquinolin-8-yl)oxy]acetate

>  <Target> (2,862)
Potassium Channel

>  <Form> (2,862)
Free Base

>  <CAS> (2,862)
88349-90-0

>  <URL> (2,862)
https://www.selleckchem.com/products/a2793.html

$$$$

csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.7324    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  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
M  END
>  <Mol_ID> (2,863)
2868

>  <Formula> (2,863)
C13H8N2OS

>  <MolWeight> (2,863)
240.28042

>  <Cat> (2,863)
S0539

>  <Name> (2,863)
BTZO-1

>  <Synonyms> (2,863)
N/A

>  <Target> (2,863)
MIF. Apoptosis related

>  <Form> (2,863)
Free Base

>  <CAS> (2,863)
99420-15-2

>  <URL> (2,863)
https://www.selleckchem.com/products/btzo-1.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    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
    6.0621    3.5000    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
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    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
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    3.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    4.5574    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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,864)
2869

>  <Formula> (2,864)
C17H15N5

>  <MolWeight> (2,864)
289.3345

>  <Cat> (2,864)
S0540

>  <Name> (2,864)
BAY-474

>  <Synonyms> (2,864)
N/A

>  <Target> (2,864)
c-Met

>  <Form> (2,864)
Free Base

>  <CAS> (2,864)
1033767-86-0

>  <URL> (2,864)
https://www.selleckchem.com/products/bay-474.html

$$$$

csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8286    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8715    4.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    6.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293    4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    4.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6633    5.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,865)
2870

>  <Formula> (2,865)
C12H13ClN2O3

>  <MolWeight> (2,865)
268.69622

>  <Cat> (2,865)
S0541

>  <Name> (2,865)
Dazoxiben hydrochloride

>  <Synonyms> (2,865)
Dazoxiben HCl

>  <Target> (2,865)
Prostaglandin Receptor

>  <Form> (2,865)
Hydrochloride

>  <CAS> (2,865)
74226-22-5

>  <URL> (2,865)
https://www.selleckchem.com/products/dazoxiben.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,866)
2871

>  <Formula> (2,866)
C28H27N3O4

>  <MolWeight> (2,866)
469.53168

>  <Cat> (2,866)
S0547

>  <Name> (2,866)
HCH6-1

>  <Synonyms> (2,866)
N/A

>  <Target> (2,866)
FPR

>  <Form> (2,866)
Free Base

>  <CAS> (2,866)
1435265-06-7

>  <URL> (2,866)
https://www.selleckchem.com/products/hch6-1.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,867)
2872

>  <Formula> (2,867)
C20H18ClN3O6

>  <MolWeight> (2,867)
431.82642

>  <Cat> (2,867)
S0729

>  <Name> (2,867)
TP0463518

>  <Synonyms> (2,867)
N/A

>  <Target> (2,867)
HIF

>  <Form> (2,867)
Free Base

>  <CAS> (2,867)
1558021-37-6

>  <URL> (2,867)
https://www.selleckchem.com/products/tp0463518.html

$$$$

csChFnd80/09292410502D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,868)
2873

>  <Formula> (2,868)
C15H21Cl3N2O

>  <MolWeight> (2,868)
351.69904

>  <Cat> (2,868)
S0741

>  <Name> (2,868)
A2764 dihydrochloride

>  <Synonyms> (2,868)
N/A

>  <Target> (2,868)
Potassium Channel

>  <Form> (2,868)
Dihydrochlori

>  <CAS> (2,868)
861038-72-4

>  <URL> (2,868)
https://www.selleckchem.com/products/a2764-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,869)
2874

>  <Formula> (2,869)
C16H15N3O

>  <MolWeight> (2,869)
265.3098

>  <Cat> (2,869)
S0759

>  <Name> (2,869)
FPL 62064

>  <Synonyms> (2,869)
N/A

>  <Target> (2,869)
Lipoxygenase. COX

>  <Form> (2,869)
Free Base

>  <CAS> (2,869)
103141-09-9

>  <URL> (2,869)
https://www.selleckchem.com/products/fpl-62064.html

$$$$

csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,870)
2875

>  <Formula> (2,870)
C21H18N2O

>  <MolWeight> (2,870)
314.38042

>  <Cat> (2,870)
S0765

>  <Name> (2,870)
MAZ51

>  <Synonyms> (2,870)
N/A

>  <Target> (2,870)
VEGFR. Akt. GSK-3. Rho. apoptosis related

>  <Form> (2,870)
Free Base

>  <CAS> (2,870)
163655-37-6

>  <URL> (2,870)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,871)
2876

>  <Formula> (2,871)
C22H28O11

>  <MolWeight> (2,871)
468.45112

>  <Cat> (2,871)
S9029

>  <Name> (2,871)
Prim-o-glucosylcimifugin

>  <Synonyms> (2,871)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (2,871)
others

>  <Form> (2,871)
Free Base

>  <CAS> (2,871)
80681-45-4

>  <URL> (2,871)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,872)
2877

>  <Formula> (2,872)
C42H66O14

>  <MolWeight> (2,872)
794.96504

>  <Cat> (2,872)
S9037

>  <Name> (2,872)
Tenacissoside H

>  <Synonyms> (2,872)
N/A

>  <Target> (2,872)
Immunology & Inflammation related

>  <Form> (2,872)
Free Base

>  <CAS> (2,872)
191729-45-0

>  <URL> (2,872)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

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    7.2706   11.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    7.6899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2039    7.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.5807    9.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2029    5.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4745    2.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4745    3.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6919    1.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8049   11.1932    0.0000 O   0  0  0  0  0  0  0  0  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
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 13 14  2  0  0  0  0
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 18 12  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
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 17 23  1  1  0  0  0
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 28 29  1  0  0  0  0
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 28 30  1  1  0  0  0
 28 31  1  6  0  0  0
  4 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 19  1  1  0  0  0
 34 19  1  1  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
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 44 41  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 48 50  1  1  0  0  0
 47 51  1  6  0  0  0
 49 52  1  6  0  0  0
 16 53  1  1  0  0  0
 25 54  1  0  0  0  0
 46 55  1  1  0  0  0
 56 40  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 60 62  1  1  0  0  0
 58 63  1  1  0  0  0
 61 64  1  6  0  0  0
 59 65  1  6  0  0  0
 55 66  1  0  0  0  0
 63 67  1  0  0  0  0
 23 68  1  0  0  0  0
M  END
>  <Mol_ID> (2,873)
2878

>  <Formula> (2,873)
C48H78O18

>  <MolWeight> (2,873)
943.12212

>  <Cat> (2,873)
S9074

>  <Name> (2,873)
Buddlejasaponin IVb

>  <Synonyms> (2,873)
Saikosaponin 1b

>  <Target> (2,873)
Immunology & Inflammation related

>  <Form> (2,873)
Free Base

>  <CAS> (2,873)
152580-79-5

>  <URL> (2,873)
https://www.selleckchem.com/products/buddlejasaponin-ivb.html

$$$$

csChFnd80/09292410502D

 70 77  0  0  0  0  0  0  0  0999 V2000
   12.2908   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   15.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0783   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2889   19.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   17.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5031   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7139   18.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264   17.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7149   19.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2286   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  1  0  0  0
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 41 57  1  0  0  0  0
 48 49  1  6  0  0  0
 25  1  1  6  0  0  0
 31 69  1  1  0  0  0
 53 70  1  1  0  0  0
M  END
>  <Mol_ID> (2,874)
2879

>  <Formula> (2,874)
C48H76O19

>  <MolWeight> (2,874)
957.10564

>  <Cat> (2,874)
S9103

>  <Name> (2,874)
Ginsenoside Ro

>  <Synonyms> (2,874)
Chikusetsusaponin V

>  <Target> (2,874)
others

>  <Form> (2,874)
Free Base

>  <CAS> (2,874)
34367-04-9

>  <URL> (2,874)
https://www.selleckchem.com/products/ginsenoside-ro.html

$$$$

csChFnd80/09292410502D

 60 63  0  0  0  0  0  0  0  0999 V2000
   12.0909    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9203    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7567    4.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2547    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6727    4.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3385    4.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5019    2.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1365    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2929    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4637    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9587    4.9213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5019    4.1860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6727    2.7858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3456    2.8071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1677    4.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0838    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8990    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5477    4.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2858    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,875)
2880

>  <Formula> (2,875)
C30H52O26

>  <MolWeight> (2,875)
828.71828

>  <Cat> (2,875)
S9104

>  <Name> (2,875)
Maltopentaose

>  <Synonyms> (2,875)
N/A

>  <Target> (2,875)
others

>  <Form> (2,875)
Free Base

>  <CAS> (2,875)
34620-76-3

>  <URL> (2,875)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,876)
2881

>  <Formula> (2,876)
C29H36O15

>  <MolWeight> (2,876)
624.58714

>  <Cat> (2,876)
S9128

>  <Name> (2,876)
Isoacteoside

>  <Synonyms> (2,876)
N/A

>  <Target> (2,876)
Immunology & Inflammation related

>  <Form> (2,876)
Free Base

>  <CAS> (2,876)
61303-13-7

>  <URL> (2,876)
https://www.selleckchem.com/products/isoacteoside.html

$$$$

csChFnd80/09292410502D

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 10  4  1  0  0  0  0
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 66 22  1  0  0  0  0
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 34 35  1  0  0  0  0
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 25 10  1  6  0  0  0
 17 18  1  0  0  0  0
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 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
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M  END
>  <Mol_ID> (2,877)
2882

>  <Formula> (2,877)
C51H82O21

>  <MolWeight> (2,877)
1031.18418

>  <Cat> (2,877)
S9156

>  <Name> (2,877)
Chonglou Saponin VII

>  <Synonyms> (2,877)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (2,877)
others

>  <Form> (2,877)
Free Base

>  <CAS> (2,877)
68124-04-9

>  <URL> (2,877)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   10.0610    3.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4133    3.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,878)
2883

>  <Formula> (2,878)
C26H40O8

>  <MolWeight> (2,878)
480.591

>  <Cat> (2,878)
S9157

>  <Name> (2,878)
Neoandrographolide

>  <Synonyms> (2,878)
N/A

>  <Target> (2,878)
Immunology & Inflammation related

>  <Form> (2,878)
Free Base

>  <CAS> (2,878)
27215-14-1

>  <URL> (2,878)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/09292410502D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,879)
2884

>  <Formula> (2,879)
C35H56O8

>  <MolWeight> (2,879)
604.81434

>  <Cat> (2,879)
S9161

>  <Name> (2,879)
Ziyuglycoside II

>  <Synonyms> (2,879)
N/A

>  <Target> (2,879)
Immunology & Inflammation related

>  <Form> (2,879)
Free Base

>  <CAS> (2,879)
35286-59-0

>  <URL> (2,879)
https://www.selleckchem.com/products/ziyuglycoside-ii.html

$$$$

csChFnd80/09292410502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,880)
2885

>  <Formula> (2,880)
C28H34O14

>  <MolWeight> (2,880)
594.56116

>  <Cat> (2,880)
S9165

>  <Name> (2,880)
Poncirin

>  <Synonyms> (2,880)
Isosakuranetin-7-neohesperidoside

>  <Target> (2,880)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,880)
Free Base

>  <CAS> (2,880)
14941-08-3

>  <URL> (2,880)
https://www.selleckchem.com/products/poncirin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,881)
2886

>  <Formula> (2,881)
C59H96O27

>  <MolWeight> (2,881)
1237.37734

>  <Cat> (2,881)
S9175

>  <Name> (2,881)
Macranthoidin A

>  <Synonyms> (2,881)
N/A

>  <Target> (2,881)
Immunology & Inflammation related

>  <Form> (2,881)
Free Base

>  <CAS> (2,881)
140360-29-8

>  <URL> (2,881)
https://www.selleckchem.com/products/macranthoidin-a.html

$$$$

csChFnd80/09292410502D

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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
 15 23  2  0  0  0  0
 14 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
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  2 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,882)
2887

>  <Formula> (2,882)
C21H24O6

>  <MolWeight> (2,882)
372.41166

>  <Cat> (2,882)
S9187

>  <Name> (2,882)
Phillygenin

>  <Synonyms> (2,882)
Sylvatesmin

>  <Target> (2,882)
LDL

>  <Form> (2,882)
Free Base

>  <CAS> (2,882)
487-39-8

>  <URL> (2,882)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/09292410502D

 21 23  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
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  8 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
  3 17  1  0  0  0  0
 18 19  1  0  0  0  0
  1 18  1  0  0  0  0
 12 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,883)
2888

>  <Formula> (2,883)
C16H12O5

>  <MolWeight> (2,883)
284.26348

>  <Cat> (2,883)
S9198

>  <Name> (2,883)
Obtusifolin

>  <Synonyms> (2,883)
N/A

>  <Target> (2,883)
others

>  <Form> (2,883)
Free Base

>  <CAS> (2,883)
477-85-0

>  <URL> (2,883)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,884)
2889

>  <Formula> (2,884)
C21H22O5

>  <MolWeight> (2,884)
354.39638

>  <Cat> (2,884)
S9203

>  <Name> (2,884)
Notopterol

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,884)
Free Base

>  <CAS> (2,884)
88206-46-6

>  <URL> (2,884)
https://www.selleckchem.com/products/notopterol.html

$$$$

csChFnd80/09292410502D

 79 86  0  0  0  0  0  0  0  0999 V2000
    9.7157    7.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    6.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9278    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1399    6.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9278    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3649    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768    7.7129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3649    8.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7889    8.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,885)
2890

>  <Formula> (2,885)
C53H90O22

>  <MolWeight> (2,885)
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>  <Cat> (2,885)
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>  <Name> (2,885)
Ginsenoside Rb3

>  <Synonyms> (2,885)
N/A

>  <Target> (2,885)
others

>  <Form> (2,885)
Free Base

>  <CAS> (2,885)
68406-26-8

>  <URL> (2,885)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,886)
2891

>  <Formula> (2,886)
C42H70O12

>  <MolWeight> (2,886)
766.998

>  <Cat> (2,886)
S9210

>  <Name> (2,886)
Ginsenoside Rk1

>  <Synonyms> (2,886)
N/A

>  <Target> (2,886)
others

>  <Form> (2,886)
Free Base

>  <CAS> (2,886)
494753-69-4

>  <URL> (2,886)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,887)
2892

>  <Formula> (2,887)
C42H66O16

>  <MolWeight> (2,887)
826.96384

>  <Cat> (2,887)
S9216

>  <Name> (2,887)
Esculentoside A

>  <Synonyms> (2,887)
N/A

>  <Target> (2,887)
Immunology & Inflammation related

>  <Form> (2,887)
Free Base

>  <CAS> (2,887)
65497-07-6

>  <URL> (2,887)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/09292410502D

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   27.8882   10.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 53  1  1  0  0  0
 29 30  1  0  0  0  0
 29 49  1  6  0  0  0
 30 52  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 47  1  6  0  0  0
 36 37  1  0  0  0  0
 36 55  1  1  0  0  0
 37 38  1  0  0  0  0
 37 50  1  6  0  0  0
 38 54  1  1  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  6  0  0  0
 42 43  1  0  0  0  0
 42 57  1  1  0  0  0
 43 44  1  0  0  0  0
 43 51  1  6  0  0  0
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M  END
>  <Mol_ID> (2,888)
2893

>  <Formula> (2,888)
C38H54O19

>  <MolWeight> (2,888)
814.82396

>  <Cat> (2,888)
S9232

>  <Name> (2,888)
Crocin II

>  <Synonyms> (2,888)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (2,888)
others

>  <Form> (2,888)
Free Base

>  <CAS> (2,888)
55750-84-0

>  <URL> (2,888)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    4.8318    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  2  0  0  0  0
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 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
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 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
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 19 14  1  0  0  0  0
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  4  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,889)
2894

>  <Formula> (2,889)
C19H16ClNO4

>  <MolWeight> (2,889)
357.78764

>  <Cat> (2,889)
S9237

>  <Name> (2,889)
Berberrubine

>  <Synonyms> (2,889)
Beroline, 9-Berberoline

>  <Target> (2,889)
Immunology & Inflammation related

>  <Form> (2,889)
Free Base

>  <CAS> (2,889)
15401-69-1

>  <URL> (2,889)
https://www.selleckchem.com/products/berberrubine.html

$$$$

csChFnd80/09292410502D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  4 10  1  0  0  0  0
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 17 18  1  6  0  0  0
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 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 28 29  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,890)
2895

>  <Formula> (2,890)
C19H28O12

>  <MolWeight> (2,890)
448.41842

>  <Cat> (2,890)
S9244

>  <Name> (2,890)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (2,890)
Barlerin, ND01

>  <Target> (2,890)
others

>  <Form> (2,890)
Free Base

>  <CAS> (2,890)
57420-46-9

>  <URL> (2,890)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/09292410502D

 45 50  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,891)
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>  <Formula> (2,891)
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>  <MolWeight> (2,891)
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>  <Cat> (2,891)
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>  <Name> (2,891)
Isoliensinine

>  <Synonyms> (2,891)
N/A

>  <Target> (2,891)
Immunology & Inflammation related

>  <Form> (2,891)
Free Base

>  <CAS> (2,891)
6817-41-0

>  <URL> (2,891)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,892)
2897

>  <Formula> (2,892)
C19H20O5

>  <MolWeight> (2,892)
328.3591

>  <Cat> (2,892)
S9264

>  <Name> (2,892)
Decursin

>  <Synonyms> (2,892)
N/A

>  <Target> (2,892)
Immunology & Inflammation related

>  <Form> (2,892)
Free Base

>  <CAS> (2,892)
5928-25-6

>  <URL> (2,892)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,893)
2898

>  <Formula> (2,893)
C53H90O22

>  <MolWeight> (2,893)
1079.2685

>  <Cat> (2,893)
S9266

>  <Name> (2,893)
Ginsenoside Rc

>  <Synonyms> (2,893)
N/A

>  <Target> (2,893)
Immunology & Inflammation related

>  <Form> (2,893)
Free Base

>  <CAS> (2,893)
11021-14-0

>  <URL> (2,893)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,894)
2899

>  <Formula> (2,894)
C39H50O19

>  <MolWeight> (2,894)
822.8029

>  <Cat> (2,894)
S9269

>  <Name> (2,894)
Epmedin C

>  <Synonyms> (2,894)
Baohuoside VI

>  <Target> (2,894)
others

>  <Form> (2,894)
Free Base

>  <CAS> (2,894)
110642-44-9 (119760-73-5)

>  <URL> (2,894)
https://www.selleckchem.com/products/epmedin-c.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,895)
2900

>  <Formula> (2,895)
C45H76O19

>  <MolWeight> (2,895)
921.07354

>  <Cat> (2,895)
S9273

>  <Name> (2,895)
Timosaponin BII

>  <Synonyms> (2,895)
prototimosaponin AIII

>  <Target> (2,895)
others

>  <Form> (2,895)
Free Base

>  <CAS> (2,895)
136656-07-0

>  <URL> (2,895)
https://www.selleckchem.com/products/timosaponin-bii.html

$$$$

csChFnd80/09292410502D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,896)
2901

>  <Formula> (2,896)
C48H78O17

>  <MolWeight> (2,896)
927.12272

>  <Cat> (2,896)
S9278

>  <Name> (2,896)
Saikosaponin C

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
Anti-infection

>  <Form> (2,896)
Free Base

>  <CAS> (2,896)
20736-08-7

>  <URL> (2,896)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,897)
2902

>  <Formula> (2,897)
C16H18O10

>  <MolWeight> (2,897)
370.30812

>  <Cat> (2,897)
S9296

>  <Name> (2,897)
Fraxin

>  <Synonyms> (2,897)
Fraxetin-8-O-glucoside

>  <Target> (2,897)
Immunology & Inflammation related/Anti-infec

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
524-30-1

>  <URL> (2,897)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,898)
2903

>  <Formula> (2,898)
C52H86O22

>  <MolWeight> (2,898)
1063.22604

>  <Cat> (2,898)
S9300

>  <Name> (2,898)
Methylprotodioscin

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
Immunology & Inflammation related

>  <Form> (2,898)
Free Base

>  <CAS> (2,898)
54522-52-0

>  <URL> (2,898)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,899)
2904

>  <Formula> (2,899)
C57H92O28

>  <MolWeight> (2,899)
1225.32358

>  <Cat> (2,899)
S9304

>  <Name> (2,899)
Platycodin D

>  <Synonyms> (2,899)
N/A

>  <Target> (2,899)
Immunology & Inflammation related

>  <Form> (2,899)
Free Base

>  <CAS> (2,899)
58479-68-8

>  <URL> (2,899)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,900)
2905

>  <Formula> (2,900)
C22H26N2O4

>  <MolWeight> (2,900)
382.45284

>  <Cat> (2,900)
S9306

>  <Name> (2,900)
Corynoxeine

>  <Synonyms> (2,900)
N/A

>  <Target> (2,900)
ERK

>  <Form> (2,900)
Free Base

>  <CAS> (2,900)
630-94-4

>  <URL> (2,900)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,901)
2906

>  <Formula> (2,901)
C30H48O6

>  <MolWeight> (2,901)
504.69852

>  <Cat> (2,901)
S9386

>  <Name> (2,901)
Polygalacic acid

>  <Synonyms> (2,901)
N/A

>  <Target> (2,901)
others

>  <Form> (2,901)
Free Base

>  <CAS> (2,901)
22338-71-2

>  <URL> (2,901)
https://www.selleckchem.com/products/polygalacic-acid.html

$$$$

csChFnd80/09292410502D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,902)
2907

>  <Formula> (2,902)
C41H28O27

>  <MolWeight> (2,902)
952.64482

>  <Cat> (2,902)
S9396

>  <Name> (2,902)
Geraniin

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
others

>  <Form> (2,902)
Free Base

>  <CAS> (2,902)
60976-49-0

>  <URL> (2,902)
https://www.selleckchem.com/products/geraniin.html

$$$$

csChFnd80/09292410502D

 96106  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,903)
2908

>  <Formula> (2,903)
C63H98O30

>  <MolWeight> (2,903)
1335.43422

>  <Cat> (2,903)
S9433

>  <Name> (2,903)
Tubeimoside II

>  <Synonyms> (2,903)
Tubeimoside B

>  <Target> (2,903)
Immunology & Inflammation related

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
115810-12-3

>  <URL> (2,903)
https://www.selleckchem.com/products/tubeimoside-ii.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,904)
2909

>  <Formula> (2,904)
C50H83NO21

>  <MolWeight> (2,904)
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>  <Cat> (2,904)
S9444

>  <Name> (2,904)
Tomatine

>  <Synonyms> (2,904)
lycopersicin

>  <Target> (2,904)
Anti-infection

>  <Form> (2,904)
Free Base

>  <CAS> (2,904)
17406-45-0

>  <URL> (2,904)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,905)
2910

>  <Formula> (2,905)
C11H16N4O4

>  <MolWeight> (2,905)
268.26914

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S9521

>  <Name> (2,905)
Pentostatin

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
DNA/RNA synthesis

>  <Form> (2,905)
Free Base

>  <CAS> (2,905)
53910-25-1

>  <URL> (2,905)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,906)
2911

>  <Formula> (2,906)
C18H17NO4S

>  <MolWeight> (2,906)
343.39688

>  <Cat> (2,906)
S0004

>  <Name> (2,906)
NOD-IN-1

>  <Synonyms> (2,906)
MDK19922

>  <Target> (2,906)
NOD

>  <Form> (2,906)
Free Base

>  <CAS> (2,906)
132819-92-2

>  <URL> (2,906)
https://www.selleckchem.com/products/nod-in-1-compound-4.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,907)
2912

>  <Formula> (2,907)
C30H37N7O2

>  <MolWeight> (2,907)
527.66048

>  <Cat> (2,907)
S0051

>  <Name> (2,907)
YKL 06-061

>  <Synonyms> (2,907)
N/A

>  <Target> (2,907)
SIK

>  <Form> (2,907)
Free Base

>  <CAS> (2,907)
2172617-15-9

>  <URL> (2,907)
https://www.selleckchem.com/products/ykl-06-061.html

$$$$

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>  <Mol_ID> (2,908)
2913

>  <Formula> (2,908)
C22H23NO

>  <MolWeight> (2,908)
317.42412

>  <Cat> (2,908)
S0056

>  <Name> (2,908)
(E/Z)-BCI

>  <Synonyms> (2,908)
BCI, NSC 150117

>  <Target> (2,908)
phosphatase. Apoptosis related. ROS.

>  <Form> (2,908)
Free Base

>  <CAS> (2,908)
15982-84-0

>  <URL> (2,908)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-In

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csChFnd80/09292410502D

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>  <Mol_ID> (2,909)
2914

>  <Formula> (2,909)
C23H21N7O

>  <MolWeight> (2,909)
411.45914

>  <Cat> (2,909)
S0067

>  <Name> (2,909)
GS-444217

>  <Synonyms> (2,909)
ASK1-IN-1

>  <Target> (2,909)
ASK

>  <Form> (2,909)
Free Base

>  <CAS> (2,909)
1262041-49-5

>  <URL> (2,909)
https://www.selleckchem.com/products/gs-444217.html

$$$$

csChFnd80/09292410502D

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  4  7  1  0  0  0  0
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>  <Mol_ID> (2,910)
2915

>  <Formula> (2,910)
C12H8Cl2N2O

>  <MolWeight> (2,910)
267.11072

>  <Cat> (2,910)
S0075

>  <Name> (2,910)
ICA-110381

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
Potassium Channel

>  <Form> (2,910)
Free Base

>  <CAS> (2,910)
325457-99-6

>  <URL> (2,910)
https://www.selleckchem.com/products/ica-110381.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,911)
2916

>  <Formula> (2,911)
C18H12ClNO3

>  <MolWeight> (2,911)
325.74578

>  <Cat> (2,911)
S0141

>  <Name> (2,911)
NQ301

>  <Synonyms> (2,911)
N/A

>  <Target> (2,911)
CD markers. Prostaglandin Receptor

>  <Form> (2,911)
Free Base

>  <CAS> (2,911)
130089-98-4

>  <URL> (2,911)
https://www.selleckchem.com/products/nq301.html

$$$$

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2917

>  <Formula> (2,912)
C11H6ClF2N3O

>  <MolWeight> (2,912)
269.6346464

>  <Cat> (2,912)
S0144

>  <Name> (2,912)
ICA 069673

>  <Synonyms> (2,912)
N/A

>  <Target> (2,912)
Potassium Channel

>  <Form> (2,912)
Free Base

>  <CAS> (2,912)
582323-16-8

>  <URL> (2,912)
https://www.selleckchem.com/products/ica069673.html

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M  END
>  <Mol_ID> (2,913)
2918

>  <Formula> (2,913)
C17H11Br2NO2

>  <MolWeight> (2,913)
421.08274

>  <Cat> (2,913)
S0146

>  <Name> (2,913)
Broxaldine

>  <Synonyms> (2,913)
Brobenzoxaldine, AL307

>  <Target> (2,913)
anti-infection

>  <Form> (2,913)
Free Base

>  <CAS> (2,913)
3684-46-6

>  <URL> (2,913)
https://www.selleckchem.com/products/broxaldine.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.6344    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 17 18  1  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
M  END
>  <Mol_ID> (2,914)
2919

>  <Formula> (2,914)
C14H10BrN3O2S

>  <MolWeight> (2,914)
364.2171

>  <Cat> (2,914)
S0147

>  <Name> (2,914)
KKL-10

>  <Synonyms> (2,914)
N/A

>  <Target> (2,914)
anti-infection

>  <Form> (2,914)
Free Base

>  <CAS> (2,914)
952849-76-2

>  <URL> (2,914)
https://www.selleckchem.com/products/kkl-10.html

$$$$

csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    5.4171    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
    6.5863    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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  4  5  1  0  0  0  0
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 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
2920

>  <Formula> (2,915)
C24H20N2O

>  <MolWeight> (2,915)
352.4284

>  <Cat> (2,915)
S0149

>  <Name> (2,915)
C-DIM5

>  <Synonyms> (2,915)
DIM-C-pPhOCH3

>  <Target> (2,915)
Nur77. apoptosis related

>  <Form> (2,915)
Free Base

>  <CAS> (2,915)
33985-68-1

>  <URL> (2,915)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4973    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,916)
2921

>  <Formula> (2,916)
C16H14IN3O2

>  <MolWeight> (2,916)
407.20573

>  <Cat> (2,916)
S0151

>  <Name> (2,916)
AG-1557

>  <Synonyms> (2,916)
N/A

>  <Target> (2,916)
EGFR

>  <Form> (2,916)
Free Base

>  <CAS> (2,916)
189290-58-2

>  <URL> (2,916)
https://www.selleckchem.com/products/ag-1557.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,917)
2922

>  <Formula> (2,917)
C16H15FN2O4

>  <MolWeight> (2,917)
318.2997032

>  <Cat> (2,917)
S0153

>  <Name> (2,917)
SJ000291942

>  <Synonyms> (2,917)
N/A

>  <Target> (2,917)
TGF-beta/Smad

>  <Form> (2,917)
Free Base

>  <CAS> (2,917)
425613-09-8

>  <URL> (2,917)
https://www.selleckchem.com/products/sj000291942.html

$$$$

csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,918)
2923

>  <Formula> (2,918)
C16H15ClO2

>  <MolWeight> (2,918)
274.7421

>  <Cat> (2,918)
S0155

>  <Name> (2,918)
PDM-11

>  <Synonyms> (2,918)
N/A

>  <Target> (2,918)
AhR

>  <Form> (2,918)
Free Base

>  <CAS> (2,918)
1032508-03-4

>  <URL> (2,918)
https://www.selleckchem.com/products/pdm11.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,919)
2924

>  <Formula> (2,919)
C14H10F3N5O2

>  <MolWeight> (2,919)
337.2567096

>  <Cat> (2,919)
S0195

>  <Name> (2,919)
Walrycin B

>  <Synonyms> (2,919)
N/A

>  <Target> (2,919)
anti-infection

>  <Form> (2,919)
Free Base

>  <CAS> (2,919)
878419-78-4

>  <URL> (2,919)
https://www.selleckchem.com/products/walrycin-b.html

$$$$

csChFnd80/09292410502D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,920)
2925

>  <Formula> (2,920)
C12H21N3O2

>  <MolWeight> (2,920)
239.31404

>  <Cat> (2,920)
S0208

>  <Name> (2,920)
6-OAU

>  <Synonyms> (2,920)
GTPL5846, 6-n-octylaminouracil

>  <Target> (2,920)
GPR

>  <Form> (2,920)
Free Base

>  <CAS> (2,920)
83797-69-7

>  <URL> (2,920)
https://www.selleckchem.com/products/gtpl5846.html

$$$$

csChFnd80/09292410502D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,921)
2926

>  <Formula> (2,921)
C19H11N3OS2

>  <MolWeight> (2,921)
361.44014

>  <Cat> (2,921)
S0289

>  <Name> (2,921)
KIN1148

>  <Synonyms> (2,921)
N/A

>  <Target> (2,921)
anti-infection

>  <Form> (2,921)
Free Base

>  <CAS> (2,921)
1428729-56-9

>  <URL> (2,921)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,922)
2927

>  <Formula> (2,922)
C17H15NO2

>  <MolWeight> (2,922)
265.3065

>  <Cat> (2,922)
S0290

>  <Name> (2,922)
SU5204

>  <Synonyms> (2,922)
N/A

>  <Target> (2,922)
VEGFR. HER2

>  <Form> (2,922)
Free Base

>  <CAS> (2,922)
186611-11-0

>  <URL> (2,922)
https://www.selleckchem.com/products/su5204.html

$$$$

csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,923)
2928

>  <Formula> (2,923)
C13H14N2O3

>  <MolWeight> (2,923)
246.26186

>  <Cat> (2,923)
S0323

>  <Name> (2,923)
Antineoplaston A10

>  <Synonyms> (2,923)
N/A

>  <Target> (2,923)
Ras

>  <Form> (2,923)
Free Base

>  <CAS> (2,923)
91531-30-5

>  <URL> (2,923)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/09292410502D

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 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,924)
2929

>  <Formula> (2,924)
C24H21N3O6S

>  <MolWeight> (2,924)
479.50504

>  <Cat> (2,924)
S0341

>  <Name> (2,924)
T-26c

>  <Synonyms> (2,924)
N/A

>  <Target> (2,924)
MMP

>  <Form> (2,924)
Free Base

>  <CAS> (2,924)
869296-13-9

>  <URL> (2,924)
https://www.selleckchem.com/products/t-26c.html

$$$$

csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 18  2  0  0  0  0
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M  END
>  <Mol_ID> (2,925)
2930

>  <Formula> (2,925)
C16H11N3O3

>  <MolWeight> (2,925)
293.27684

>  <Cat> (2,925)
S0354

>  <Name> (2,925)
Alsterpaullone

>  <Synonyms> (2,925)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (2,925)
CDK. GSK-3. apoptosis related. Caspase

>  <Form> (2,925)
Free Base

>  <CAS> (2,925)
237430-03-4

>  <URL> (2,925)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,926)
2931

>  <Formula> (2,926)
C31H29FN4O5

>  <MolWeight> (2,926)
556.5841632

>  <Cat> (2,926)
S0361

>  <Name> (2,926)
AMG-1

>  <Synonyms> (2,926)
c-Met/RON Dual Kinase Inhibitor, RON-IN-1

>  <Target> (2,926)
c-Met

>  <Form> (2,926)
Free Base

>  <CAS> (2,926)
913376-84-8

>  <URL> (2,926)
https://www.selleckchem.com/products/amg-1.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,927)
2932

>  <Formula> (2,927)
C17H14Cl2N6O

>  <MolWeight> (2,927)
389.23866

>  <Cat> (2,927)
S0384

>  <Name> (2,927)
RO495

>  <Synonyms> (2,927)
CS-2667

>  <Target> (2,927)
JAK

>  <Form> (2,927)
Free Base

>  <CAS> (2,927)
1258296-60-4

>  <URL> (2,927)
https://www.selleckchem.com/products/ro495.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,928)
2933

>  <Formula> (2,928)
C21H19ClN4O4

>  <MolWeight> (2,928)
426.85296

>  <Cat> (2,928)
S0433

>  <Name> (2,928)
Nucleozin

>  <Synonyms> (2,928)
N/A

>  <Target> (2,928)
anti-infection

>  <Form> (2,928)
Free Base

>  <CAS> (2,928)
341001-38-5

>  <URL> (2,928)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,929)
2934

>  <Formula> (2,929)
C15H12Cl2N4O

>  <MolWeight> (2,929)
335.18798

>  <Cat> (2,929)
S0454

>  <Name> (2,929)
Adjudin

>  <Synonyms> (2,929)
AF-2364

>  <Target> (2,929)
Chloride Channel. NF-¦ÊB. ERK

>  <Form> (2,929)
Free Base

>  <CAS> (2,929)
252025-52-8

>  <URL> (2,929)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,930)
2935

>  <Formula> (2,930)
C17H19F3N2O

>  <MolWeight> (2,930)
324.3407696

>  <Cat> (2,930)
S0464

>  <Name> (2,930)
AU1235

>  <Synonyms> (2,930)
N/A

>  <Target> (2,930)
MmpL3

>  <Form> (2,930)
Free Base

>  <CAS> (2,930)
1338780-86-1

>  <URL> (2,930)
https://www.selleckchem.com/products/au1235.html

$$$$

csChFnd80/09292410502D

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anti-infection. Potassium Channel

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Free Base

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155030-63-0

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https://www.selleckchem.com/products/qht06.html

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Avacopan

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CCX168

>  <Target> (2,932)
Immunology & Inflammation related

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Free Base

>  <CAS> (2,932)
1346623-17-3

>  <URL> (2,932)
https://www.selleckchem.com/products/avacopan-ccx168-.html

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N/A

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TLR

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Free Base

>  <CAS> (2,933)
677773-91-0

>  <URL> (2,933)
https://www.selleckchem.com/products/sm-324405.html

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S0495

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AP-761, Cmpd A

>  <Target> (2,934)
Prostaglandin Receptor

>  <Form> (2,934)
Free Base

>  <CAS> (2,934)
1093108-50-9

>  <URL> (2,934)
https://www.selleckchem.com/products/ap-761-bi671800.html

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   13.3521    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5645    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9894    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3 27  2  0  0  0  0
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  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (2,935)
2940

>  <Formula> (2,935)
C20H34N4O4

>  <MolWeight> (2,935)
394.50836

>  <Cat> (2,935)
S0766

>  <Name> (2,935)
RHC 80267

>  <Synonyms> (2,935)
U-57908

>  <Target> (2,935)
AChR. COX. Phospholipase (e.g. PLA)

>  <Form> (2,935)
Free Base

>  <CAS> (2,935)
83654-05-1

>  <URL> (2,935)
https://www.selleckchem.com/products/rhc-80267.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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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
  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
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  3  0  0  0  0
 14 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 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,936)
2941

>  <Formula> (2,936)
C16H16N4

>  <MolWeight> (2,936)
264.32504

>  <Cat> (2,936)
S0771

>  <Name> (2,936)
BRD6989

>  <Synonyms> (2,936)
N/A

>  <Target> (2,936)
CDK. Interleukins.

>  <Form> (2,936)
Free Base

>  <CAS> (2,936)
642008-81-9

>  <URL> (2,936)
https://www.selleckchem.com/products/brd6989.html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  4  6  2  0  0  0  0
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  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 22  2  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,937)
2942

>  <Formula> (2,937)
C22H16N2O2

>  <MolWeight> (2,937)
340.37464

>  <Cat> (2,937)
S0775

>  <Name> (2,937)
IRAK4-IN-4

>  <Synonyms> (2,937)
N/A

>  <Target> (2,937)
IRAK, cGAS

>  <Form> (2,937)
Free Base

>  <CAS> (2,937)
1850276-58-2

>  <URL> (2,937)
https://www.selleckchem.com/products/irak4-in-4.html

$$$$

csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   10.9408    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,938)
2943

>  <Formula> (2,938)
C20H11N3O3

>  <MolWeight> (2,938)
341.31964

>  <Cat> (2,938)
S0781

>  <Name> (2,938)
IQ 3

>  <Synonyms> (2,938)
N/A

>  <Target> (2,938)
JNK. NF-¦ÊB. TNF-¦Á. IL-6

>  <Form> (2,938)
Free Base

>  <CAS> (2,938)
312538-03-7

>  <URL> (2,938)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 23  1  0  0  0  0
  8 30  2  0  0  0  0
  9 28  3  0  0  0  0
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 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 24  2  0  0  0  0
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 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,939)
2944

>  <Formula> (2,939)
C26H30N6O3

>  <MolWeight> (2,939)
474.5548

>  <Cat> (2,939)
S0826

>  <Name> (2,939)
A-740003

>  <Synonyms> (2,939)
N/A

>  <Target> (2,939)
P2 Receptor. Interleukins

>  <Form> (2,939)
Free Base

>  <CAS> (2,939)
861393-28-4

>  <URL> (2,939)
https://www.selleckchem.com/products/a-740003.html

$$$$

csChFnd80/09292410502D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,940)
2945

>  <Formula> (2,940)
C15H21N3O6

>  <MolWeight> (2,940)
339.34374

>  <Cat> (2,940)
S0827

>  <Name> (2,940)
LM22A-4

>  <Synonyms> (2,940)
LM 22A4

>  <Target> (2,940)
Trk receptor

>  <Form> (2,940)
Free Base

>  <CAS> (2,940)
37988-18-4

>  <URL> (2,940)
https://www.selleckchem.com/products/lm-22a4.html

$$$$

csChFnd80/09292410502D

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  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
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  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 21  2  0  0  0  0
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  8 22  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 29  2  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
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
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M  END
>  <Mol_ID> (2,941)
2946

>  <Formula> (2,941)
C22H31N9O

>  <MolWeight> (2,941)
437.54124

>  <Cat> (2,941)
S1272

>  <Name> (2,941)
XL228

>  <Synonyms> (2,941)
N/A

>  <Target> (2,941)
Bcr-Abl. Aurora Kinase. IGF-1R. Src.

>  <Form> (2,941)
Free Base

>  <CAS> (2,941)
898280-07-4

>  <URL> (2,941)
https://www.selleckchem.com/products/xl228.html

$$$$

csChFnd80/09292410502D

 44 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,942)
2947

>  <Formula> (2,942)
C29H30O13

>  <MolWeight> (2,942)
586.5407

>  <Cat> (2,942)
S1273

>  <Name> (2,942)
Amarogentin

>  <Synonyms> (2,942)
AG

>  <Target> (2,942)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (2,942)
Free Base

>  <CAS> (2,942)
21018-84-8

>  <URL> (2,942)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/09292410502D

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  5  8  1  0  0  0  0
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  8 13  2  0  0  0  0
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M  END
>  <Mol_ID> (2,943)
2948

>  <Formula> (2,943)
C13H8O3

>  <MolWeight> (2,943)
212.20082

>  <Cat> (2,943)
S1321

>  <Name> (2,943)
Urolithin B

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
NF-¦ÊB. I¦ÊB/IKK. JNK. ERK. Akt. AMPK

>  <Form> (2,943)
Free Base

>  <CAS> (2,943)
1139-83-9

>  <URL> (2,943)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,944)
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>  <MolWeight> (2,944)
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>  <Cat> (2,944)
S2837

>  <Name> (2,944)
BCI

>  <Synonyms> (2,944)
(E)-BCI

>  <Target> (2,944)
phosphatase

>  <Form> (2,944)
Free Base

>  <CAS> (2,944)
1245792-51-1

>  <URL> (2,944)
https://www.selleckchem.com/products/bci.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,945)
2950

>  <Formula> (2,945)
C18H16O3S

>  <MolWeight> (2,945)
312.38284

>  <Cat> (2,945)
S2937

>  <Name> (2,945)
SYP-5

>  <Synonyms> (2,945)
N/A

>  <Target> (2,945)
HIF

>  <Form> (2,945)
Free Base

>  <CAS> (2,945)
1384268-04-5

>  <URL> (2,945)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,946)
2951

>  <Formula> (2,946)
C21H16F3N3O2

>  <MolWeight> (2,946)
399.3658496

>  <Cat> (2,946)
S2962

>  <Name> (2,946)
NP-G2-044

>  <Synonyms> (2,946)
N/A

>  <Target> (2,946)
Fascin

>  <Form> (2,946)
Free Base

>  <CAS> (2,946)
1807454-59-6

>  <URL> (2,946)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,947)
2952

>  <Formula> (2,947)
C12H14N2O2

>  <MolWeight> (2,947)
218.25176

>  <Cat> (2,947)
S2985

>  <Name> (2,947)
N-Acetyl-5-hydroxytryptamine

>  <Synonyms> (2,947)
NAS, N-Acetylserotonin, Normelatonin, O-Demethylmelatonin

>  <Target> (2,947)
Trk receptor

>  <Form> (2,947)
Free Base

>  <CAS> (2,947)
1210-83-9

>  <URL> (2,947)
https://www.selleckchem.com/products/n-acetyl-5-hydroxytryptamine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,948)
2953

>  <Formula> (2,948)
C10H18O

>  <MolWeight> (2,948)
154.24932

>  <Cat> (2,948)
S3009

>  <Name> (2,948)
Menthone

>  <Synonyms> (2,948)
N/A

>  <Target> (2,948)
DNA/RNA Synthesis

>  <Form> (2,948)
Free Base

>  <CAS> (2,948)
10458-14-7

>  <URL> (2,948)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,949)
2954

>  <Formula> (2,949)
C7H13NO3S

>  <MolWeight> (2,949)
191.24802

>  <Cat> (2,949)
S3087

>  <Name> (2,949)
N-Acetyl-DL-methionine

>  <Synonyms> (2,949)
N/A

>  <Target> (2,949)
Glutathione

>  <Form> (2,949)
Free Base

>  <CAS> (2,949)
1115-47-5

>  <URL> (2,949)
https://www.selleckchem.com/products/n-acetyl-dl-methionine.html

$$$$

csChFnd80/09292410502D

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    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,950)
2955

>  <Formula> (2,950)
C13H20O3

>  <MolWeight> (2,950)
224.2961

>  <Cat> (2,950)
S3088

>  <Name> (2,950)
(¡À)-Methyl Jasmonate

>  <Synonyms> (2,950)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)

>  <Target> (2,950)
Caspase

>  <Form> (2,950)
Free Base

>  <CAS> (2,950)
39924-52-2

>  <URL> (2,950)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   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
    2.4249    2.1000    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
    1.2125    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  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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,951)
2956

>  <Formula> (2,951)
C5H6O4

>  <MolWeight> (2,951)
130.09874

>  <Cat> (2,951)
S3095

>  <Name> (2,951)
Itaconic acid

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
others

>  <Form> (2,951)
Free Base

>  <CAS> (2,951)
97-65-4

>  <URL> (2,951)
https://www.selleckchem.com/products/itaconic-acid.html

$$$$

csChFnd80/09292410502D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    0.7024    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
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   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  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  4  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
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,952)
2957

>  <Formula> (2,952)
C15H20O3

>  <MolWeight> (2,952)
248.3175

>  <Cat> (2,952)
S3218

>  <Name> (2,952)
Amiloxate

>  <Synonyms> (2,952)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Is

>  <Target> (2,952)
Anti-infection

>  <Form> (2,952)
Free Base

>  <CAS> (2,952)
71617-10-2

>  <URL> (2,952)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/09292410502D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,953)
2958

>  <Formula> (2,953)
C4H11O4P

>  <MolWeight> (2,953)
154.101501

>  <Cat> (2,953)
S3312

>  <Name> (2,953)
Diethyl phosphate

>  <Synonyms> (2,953)
DEP, DPF, Diethyl phosphoric acid, diethyl hydrogen phosphate

>  <Target> (2,953)
Interleukins

>  <Form> (2,953)
Phosphate

>  <CAS> (2,953)
598-02-7

>  <URL> (2,953)
https://www.selleckchem.com/products/diethyl-phosphate.html

$$$$

csChFnd80/09292410502D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,954)
2959

>  <Formula> (2,954)
C7H7NO3

>  <MolWeight> (2,954)
153.13538

>  <Cat> (2,954)
S3313

>  <Name> (2,954)
Nudifloric Acid

>  <Synonyms> (2,954)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (2,954)
others

>  <Form> (2,954)
Free Base

>  <CAS> (2,954)
3719-45-7

>  <URL> (2,954)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/09292410502D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  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
    0.0000    2.7976    0.0000 C   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
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    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
  1  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
M  END
>  <Mol_ID> (2,955)
2960

>  <Formula> (2,955)
C7H9ClN2O

>  <MolWeight> (2,955)
172.61216

>  <Cat> (2,955)
S3346

>  <Name> (2,955)
1-Methylnicotinamide chloride

>  <Synonyms> (2,955)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chlo

>  <Target> (2,955)
Prostaglandin Receptor

>  <Form> (2,955)
Chloride

>  <CAS> (2,955)
1005-24-9

>  <URL> (2,955)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/09292410502D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  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
  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
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,956)
2961

>  <Formula> (2,956)
C2H5O5P

>  <MolWeight> (2,956)
140.031861

>  <Cat> (2,956)
S3356

>  <Name> (2,956)
Phosphonoacetic acid

>  <Synonyms> (2,956)
PAA

>  <Target> (2,956)
Anti-infection. DNA/RNA Synthesis

>  <Form> (2,956)
Free Base

>  <CAS> (2,956)
4408-78-0

>  <URL> (2,956)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/09292410502D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    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
  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  2  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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,957)
2962

>  <Formula> (2,957)
C18H34O2

>  <MolWeight> (2,957)
282.46136

>  <Cat> (2,957)
S3357

>  <Name> (2,957)
Elaidic acid

>  <Synonyms> (2,957)
N/A

>  <Target> (2,957)
apoptosis related. Ros

>  <Form> (2,957)
Free Base

>  <CAS> (2,957)
112-79-8

>  <URL> (2,957)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/09292410502D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   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 N   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
    2.4291    4.2098    0.0000 O   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
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    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  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
  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  9  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (2,958)
2963

>  <Formula> (2,958)
C9H12N2Na2O12P2

>  <MolWeight> (2,958)
448.124842

>  <Cat> (2,958)
S3368

>  <Name> (2,958)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (2,958)
UDP disodium salt

>  <Target> (2,958)
P2 Receptor

>  <Form> (2,958)
Disodium salt

>  <CAS> (2,958)
27821-45-0

>  <URL> (2,958)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/09292410502D

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 30 41  1  0  0  0  0
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  2 44  1  6  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (2,959)
2964

>  <Formula> (2,959)
C24H25N8O10PS4

>  <MolWeight> (2,959)
744.736661

>  <Cat> (2,959)
S4417

>  <Name> (2,959)
Ceftaroline Fosamil

>  <Synonyms> (2,959)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (2,959)
anti-infection

>  <Form> (2,959)
Free Base

>  <CAS> (2,959)
400827-46-5

>  <URL> (2,959)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,960)
2965

>  <Formula> (2,960)
C24H23N5O

>  <MolWeight> (2,960)
397.47232

>  <Cat> (2,960)
S5248

>  <Name> (2,960)
Apatinib

>  <Synonyms> (2,960)
YN968D1

>  <Target> (2,960)
VEGFR/c-RET

>  <Form> (2,960)
Free Base

>  <CAS> (2,960)
811803-05-1

>  <URL> (2,960)
https://www.selleckchem.com/products/apatinib.html

$$$$

csChFnd80/09292410502D

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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,961)
2966

>  <Formula> (2,961)
C17H23NO

>  <MolWeight> (2,961)
257.37062

>  <Cat> (2,961)
S6553

>  <Name> (2,961)
ML213

>  <Synonyms> (2,961)
CID-3111211

>  <Target> (2,961)
potassium channel

>  <Form> (2,961)
Free Base

>  <CAS> (2,961)
489402-47-3

>  <URL> (2,961)
https://www.selleckchem.com/products/ml213.html

$$$$

csChFnd80/09292410502D

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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
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 43 44  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,962)
2967

>  <Formula> (2,962)
C42H80ClNO4

>  <MolWeight> (2,962)
698.5419

>  <Cat> (2,962)
S6908

>  <Name> (2,962)
DOTAP chloride

>  <Synonyms> (2,962)
1,2-Dioleoyl-3-trimethylammonium-propane chloride

>  <Target> (2,962)
others

>  <Form> (2,962)
Chloride

>  <CAS> (2,962)
132172-61-3

>  <URL> (2,962)
https://www.selleckchem.com/products/dotap-chloride.html

$$$$

csChFnd80/09292410502D

 27 29  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
  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
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 11  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,963)
2968

>  <Formula> (2,963)
C21H19F2NO3

>  <MolWeight> (2,963)
371.3772664

>  <Cat> (2,963)
S6920

>  <Name> (2,963)
SEA0400

>  <Synonyms> (2,963)
N/A

>  <Target> (2,963)
Calcium Channel. Sodium Channel. ERK. p38 MA

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
223104-29-8

>  <URL> (2,963)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,964)
2969

>  <Formula> (2,964)
C24H25N7

>  <MolWeight> (2,964)
411.5022

>  <Cat> (2,964)
S6926

>  <Name> (2,964)
GNF351

>  <Synonyms> (2,964)
N/A

>  <Target> (2,964)
AhR

>  <Form> (2,964)
Free Base

>  <CAS> (2,964)
1227634-69-6

>  <URL> (2,964)
https://www.selleckchem.com/products/gnf351.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  5 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,965)
2970

>  <Formula> (2,965)
C21H23NO3

>  <MolWeight> (2,965)
337.41222

>  <Cat> (2,965)
S6934

>  <Name> (2,965)
AMG-9810

>  <Synonyms> (2,965)
N/A

>  <Target> (2,965)
TRP Channel. TLR

>  <Form> (2,965)
Free Base

>  <CAS> (2,965)
545395-94-6

>  <URL> (2,965)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/09292410502D

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,966)
2971

>  <Formula> (2,966)
C52H72N8O8

>  <MolWeight> (2,966)
937.17688

>  <Cat> (2,966)
S6949

>  <Name> (2,966)
OTX008

>  <Synonyms> (2,966)
Calixarene 0118, PTX-008

>  <Target> (2,966)
Galectin

>  <Form> (2,966)
Free Base

>  <CAS> (2,966)
286936-40-1

>  <URL> (2,966)
https://www.selleckchem.com/products/otx008.html

$$$$

csChFnd80/09292410502D

  1  0  0  0  0  0  0  0  0  0999 V2000
  244.4750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (2,967)
2972

>  <Formula> (2,967)
R

>  <Cat> (2,967)
S6955

>  <Name> (2,967)
Insulin (human)

>  <Synonyms> (2,967)
Insulin regular

>  <Target> (2,967)
IGF-1R

>  <Form> (2,967)
Free Base

>  <CAS> (2,967)
11061-68-0

>  <URL> (2,967)
https://www.selleckchem.com/products/insulin.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    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> (2,968)
2973

>  <Formula> (2,968)
C26H28N6

>  <MolWeight> (2,968)
424.54072

>  <Cat> (2,968)
S6962

>  <Name> (2,968)
TPEN

>  <Synonyms> (2,968)
TPEDA

>  <Target> (2,968)
apoptosis related, NOS.

>  <Form> (2,968)
Free Base

>  <CAS> (2,968)
16858-02-9

>  <URL> (2,968)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/09292410502D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,969)
2974

>  <Formula> (2,969)
C22H14FN5

>  <MolWeight> (2,969)
367.3784632

>  <Cat> (2,969)
S6963

>  <Name> (2,969)
APTO-253

>  <Synonyms> (2,969)
LOR-253, LT-253

>  <Target> (2,969)
c-Myc. KLF. Apoptosis related

>  <Form> (2,969)
Free Base

>  <CAS> (2,969)
916151-99-0

>  <URL> (2,969)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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1672662-14-4

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2166616-75-5

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NLRP3

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210826-40-7

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https://www.selleckchem.com/products/mcc950.html

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IDO/TDO

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1402837-78-8

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https://www.selleckchem.com/products/navoximod.html

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Free Base

>  <CAS> (2,974)
unknown

>  <URL> (2,974)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (2,975)
2980

>  <Formula> (2,975)
C25H42ClNO2

>  <MolWeight> (2,975)
424.05948

>  <Cat> (2,975)
S9669

>  <Name> (2,975)
U18666A

>  <Synonyms> (2,975)
U18

>  <Target> (2,975)
anti-infection

>  <Form> (2,975)
Free Base

>  <CAS> (2,975)
3039-71-2

>  <URL> (2,975)
https://www.selleckchem.com/products/u18666a.html

$$$$

csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,976)
2981

>  <Formula> (2,976)
C14H14O5S

>  <MolWeight> (2,976)
294.32296

>  <Cat> (2,976)
S9681

>  <Name> (2,976)
MSA-2

>  <Synonyms> (2,976)
N/A

>  <Target> (2,976)
STING

>  <Form> (2,976)
Free Base

>  <CAS> (2,976)
129425-81-6

>  <URL> (2,976)
https://www.selleckchem.com/products/msa-2.html

$$$$

csChFnd80/09292410502D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 14 20  1  0  0  0  0
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  5 14  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,977)
2982

>  <Formula> (2,977)
C19H12N2O

>  <MolWeight> (2,977)
284.31138

>  <Cat> (2,977)
S9682

>  <Name> (2,977)
FICZ

>  <Synonyms> (2,977)
6-Formylindolo[3,2-b]carbazole

>  <Target> (2,977)
AhR

>  <Form> (2,977)
Free Base

>  <CAS> (2,977)
172922-91-7

>  <URL> (2,977)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,978)
2983

>  <Formula> (2,978)
C16H16N2O6

>  <MolWeight> (2,978)
332.30804

>  <Cat> (2,978)
S9699

>  <Name> (2,978)
Desidustat

>  <Synonyms> (2,978)
ZYAN1, ZYAN1-1001

>  <Target> (2,978)
HIF

>  <Form> (2,978)
Free Base

>  <CAS> (2,978)
1616690-16-4

>  <URL> (2,978)
https://www.selleckchem.com/products/desidustat.html

$$$$

csChFnd80/09292410502D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
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  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,979)
2984

>  <Formula> (2,979)
C17H18O2

>  <MolWeight> (2,979)
254.32362

>  <Cat> (2,979)
S9700

>  <Name> (2,979)
Tapinarof

>  <Synonyms> (2,979)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (2,979)
AhR. Apoptosis related

>  <Form> (2,979)
Free Base

>  <CAS> (2,979)
79338-84-4

>  <URL> (2,979)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,980)
2985

>  <Formula> (2,980)
C17H16N4O3

>  <MolWeight> (2,980)
324.33394

>  <Cat> (2,980)
S9701

>  <Name> (2,980)
HS-243

>  <Synonyms> (2,980)
N/A

>  <Target> (2,980)
IRAK

>  <Form> (2,980)
Free Base

>  <CAS> (2,980)
unknown

>  <URL> (2,980)
https://www.selleckchem.com/products/hs-243.html

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csChFnd80/09292410502D

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>  <Mol_ID> (2,981)
2986

>  <Formula> (2,981)
C17H15NO2

>  <MolWeight> (2,981)
265.3065

>  <Cat> (2,981)
S9730

>  <Name> (2,981)
CU-CPT9a

>  <Synonyms> (2,981)
N/A

>  <Target> (2,981)
TLR

>  <Form> (2,981)
Free Base

>  <CAS> (2,981)
2165340-32-7

>  <URL> (2,981)
https://www.selleckchem.com/products/cu-cpt9a.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,982)
2987

>  <Formula> (2,982)
C18H26ClN3

>  <MolWeight> (2,982)
319.87214

>  <Cat> (2,982)
S6999

>  <Name> (2,982)
Chloroquine

>  <Synonyms> (2,982)
Aralen, CHQ, CQ

>  <Target> (2,982)
Autophagy

>  <Form> (2,982)
Free Base

>  <CAS> (2,982)
54-05-7

>  <URL> (2,982)
http://www.selleckchem.com/products/chloroquine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (2,983)
2988

>  <Formula> (2,983)
C22H25ClN2O9

>  <MolWeight> (2,983)
496.8949

>  <Cat> (2,983)
S5199

>  <Name> (2,983)
Oxytetracycline hydrochloride

>  <Synonyms> (2,983)
OTC, Oxycycin, Stevacin, Terramycin

>  <Target> (2,983)
Anti-infection

>  <Form> (2,983)
Hydrochloride

>  <CAS> (2,983)
2058-46-0

>  <URL> (2,983)
http://www.selleckchem.com/products/oxytetracycline-hydrochloride.html

$$$$

csChFnd80/09292410502D

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2989

>  <Formula> (2,984)
C18H19N3O3

>  <MolWeight> (2,984)
325.36176

>  <Cat> (2,984)
S9685

>  <Name> (2,984)
GSK620

>  <Synonyms> (2,984)
N/A

>  <Target> (2,984)
Epigenetic Reader Domain

>  <Form> (2,984)
Free Base

>  <CAS> (2,984)
2088410-46-0

>  <URL> (2,984)
http://www.selleckchem.com/products/gsk620.html

$$$$

csChFnd80/09292410502D

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AZ3451

>  <Synonyms> (2,985)
N/A

>  <Target> (2,985)
PAR

>  <Form> (2,985)
Free Base

>  <CAS> (2,985)
2100284-59-9

>  <URL> (2,985)
http://www.selleckchem.com/products/az3451.html

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2991

>  <Formula> (2,986)
C29H26FN5O3S

>  <MolWeight> (2,986)
543.6118432

>  <Cat> (2,986)
S8920

>  <Name> (2,986)
(Rac)-JBJ-04-125-02

>  <Synonyms> (2,986)
JBJ-04-125-02 racemate

>  <Target> (2,986)
EGFR

>  <Form> (2,986)
Free Base

>  <CAS> (2,986)
2140807-05-0

>  <URL> (2,986)
http://www.selleckchem.com/products/jbj-04-125-02.html

$$$$

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>  <Mol_ID> (2,987)
2992

>  <Formula> (2,987)
C25H34O8

>  <MolWeight> (2,987)
462.53266

>  <Cat> (2,987)
S5972

>  <Name> (2,987)
Hydrocortisone hemisuccinate

>  <Synonyms> (2,987)
A-hydrocort, Hydrocortisone 21-hemisuccinate

>  <Target> (2,987)
Interleukins

>  <Form> (2,987)
Hemisuccinate

>  <CAS> (2,987)
2203-97-6

>  <URL> (2,987)
http://www.selleckchem.com/products/hydrocortisone-hemisuccinate.html

$$$$

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  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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> (2,988)
2993

>  <Formula> (2,988)
C16H14O3

>  <MolWeight> (2,988)
254.28056

>  <Cat> (2,988)
S5192

>  <Name> (2,988)
S-(+)-Ketoprofen

>  <Synonyms> (2,988)
Actron, (S)-Ketoprofen, Dexketoprofen

>  <Target> (2,988)
COX

>  <Form> (2,988)
Free Base

>  <CAS> (2,988)
22161-81-5

>  <URL> (2,988)
http://www.selleckchem.com/products/s-ketoprofen.html

$$$$

csChFnd80/09292410502D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  1  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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,989)
2994

>  <Formula> (2,989)
C14H36Cl2N2O12

>  <MolWeight> (2,989)
495.34784

>  <Cat> (2,989)
S5417

>  <Name> (2,989)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (2,989)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (2,989)
Anti-infection

>  <Form> (2,989)
Dihydrochloride pentahydrate

>  <CAS> (2,989)
22189-32-8

>  <URL> (2,989)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/09292410502D

 40 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   12.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   14.0004    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
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,990)
2995

>  <Formula> (2,990)
C29H29N7O3S

>  <MolWeight> (2,990)
555.65066

>  <Cat> (2,990)
S8948

>  <Name> (2,990)
SRX3207

>  <Synonyms> (2,990)
N/A

>  <Target> (2,990)
Syk

>  <Form> (2,990)
Free Base

>  <CAS> (2,990)
2254693-15-5

>  <URL> (2,990)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
   13.6989    5.2629    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,991)
2996

>  <Formula> (2,991)
C22H28FNa2O8P

>  <MolWeight> (2,991)
516.4046242

>  <Cat> (2,991)
S5956

>  <Name> (2,991)
Dexamethasone phosphate disodium

>  <Synonyms> (2,991)
DEX, Dexacort, Decadron, Dexair, Hexadrol, Maxidex, Dexamethasone 21-phosphate disodium salt

>  <Target> (2,991)
Glucocorticoid Receptor

>  <Form> (2,991)
Disodium

>  <CAS> (2,991)
2392-39-4

>  <URL> (2,991)
http://www.selleckchem.com/products/dexamethasone-phosphate-disodium.html

$$$$

csChFnd80/09292410502D

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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,992)
2997

>  <Formula> (2,992)
C29H29ClN6O4

>  <MolWeight> (2,992)
561.03136

>  <Cat> (2,992)
S9786

>  <Name> (2,992)
BDTX-189

>  <Synonyms> (2,992)
N/A

>  <Target> (2,992)
EGFR

>  <Form> (2,992)
Free Base

>  <CAS> (2,992)
2414572-47-5

>  <URL> (2,992)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,993)
2998

>  <Formula> (2,993)
C23H27FN2O4

>  <MolWeight> (2,993)
414.4698832

>  <Cat> (2,993)
S9684

>  <Name> (2,993)
GSK046

>  <Synonyms> (2,993)
iBET-BD2

>  <Target> (2,993)
Epigenetic Reader Domain

>  <Form> (2,993)
Free Base

>  <CAS> (2,993)
2474876-09-8

>  <URL> (2,993)
http://www.selleckchem.com/products/gsk046.html

$$$$

csChFnd80/09292410502D

 15 14  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5495    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1247    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
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  4 15  1  0  0  0  0
  5  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
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M  END
>  <Mol_ID> (2,994)
2999

>  <Formula> (2,994)
C11H22O4

>  <MolWeight> (2,994)
218.28998

>  <Cat> (2,994)
S3499

>  <Name> (2,994)
Monocaprylin

>  <Synonyms> (2,994)
2,3-dihydroxypropyl octanoate, Monoctanoin, 1-Octanoyl-rac-glycerol

>  <Target> (2,994)
Anti-infection

>  <Form> (2,994)
Free Base

>  <CAS> (2,994)
26402-26-6

>  <URL> (2,994)
http://www.selleckchem.com/products/monocaprylin.html

$$$$

csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,995)
3000

>  <Formula> (2,995)
C13H10N2O3S

>  <MolWeight> (2,995)
274.2951

>  <Cat> (2,995)
S4419

>  <Name> (2,995)
Ensulizole

>  <Synonyms> (2,995)
PBSA

>  <Target> (2,995)
ROS

>  <Form> (2,995)
Free Base

>  <CAS> (2,995)
27503-81-7

>  <URL> (2,995)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,996)
3001

>  <Formula> (2,996)
C24H27Cl3FN5O3

>  <MolWeight> (2,996)
558.8602832

>  <Cat> (2,996)
S0711

>  <Name> (2,996)
Canertinib dihydrochloride

>  <Synonyms> (2,996)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (2,996)
EGFR

>  <Form> (2,996)
Dihydrochloride

>  <CAS> (2,996)
289499-45-2

>  <URL> (2,996)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.3620    3.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   11.8268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.7003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    3.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8144   11.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    2.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    4.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   10.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   13.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   13.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 45  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  1  0  0  0  0
 13 25  2  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 37  2  0  0  0  0
 15 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,997)
3002

>  <Formula> (2,997)
C28H37F2N7O6S2

>  <MolWeight> (2,997)
669.7634864

>  <Cat> (2,997)
S4439

>  <Name> (2,997)
Almitrine mesylate

>  <Synonyms> (2,997)
Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesylate

>  <Target> (2,997)
Potassium Channel

>  <Form> (2,997)
Mesylate

>  <CAS> (2,997)
29608-49-9

>  <URL> (2,997)
http://www.selleckchem.com/products/almitrine-mesylate.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    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  1  0  0  0  0
  3  8  1  6  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  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  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
 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 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,998)
3003

>  <Formula> (2,998)
C15H23N3O3S

>  <MolWeight> (2,998)
325.42642

>  <Cat> (2,998)
S6584

>  <Name> (2,998)
Amdinocillin

>  <Synonyms> (2,998)
Mecillinam, Coactin, FL 1060

>  <Target> (2,998)
Anti-infection

>  <Form> (2,998)
Free Base

>  <CAS> (2,998)
32887-01-7

>  <URL> (2,998)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/09292410502D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4151    9.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   13.4703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876    9.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.0365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6927    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   12.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   14.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   10.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   10.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379    6.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   10.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    9.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   10.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   12.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   12.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0554    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3988   13.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2678    1.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8628   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   11.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   12.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    9.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    8.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    7.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
 27  6  1  6  0  0  0
 28  7  1  6  0  0  0
 30  8  1  6  0  0  0
 31  9  1  1  0  0  0
 10 32  2  0  0  0  0
 11 36  1  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 25  1  0  0  0  0
 15 34  1  0  0  0  0
 15 37  1  0  0  0  0
 16 33  1  0  0  0  0
 16 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 42  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 36  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,999)
3004

>  <Formula> (2,999)
C25H29ClF3N5O9

>  <MolWeight> (2,999)
635.9740696

>  <Cat> (2,999)
S4488

>  <Name> (2,999)
Delafloxacin Meglumine

>  <Synonyms> (2,999)
ABT-492, RX-3341, WQ-3034, Baxdela

>  <Target> (2,999)
Anti-infection

>  <Form> (2,999)
Free Base

>  <CAS> (2,999)
352458-37-8

>  <URL> (2,999)
http://www.selleckchem.com/products/delafloxacin-meglumine.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869    6.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    4.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    2.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,000)
3005

>  <Formula> (3,000)
C22H30O3

>  <MolWeight> (3,000)
342.4718

>  <Cat> (3,000)
S5738

>  <Name> (3,000)
Megestrol

>  <Synonyms> (3,000)
Megace

>  <Target> (3,000)
Estrogen/progestogen Receptor

>  <Form> (3,000)
Free Base

>  <CAS> (3,000)
3562-63-8

>  <URL> (3,000)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2151    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,001)
3006

>  <Formula> (3,001)
C11H13N5O

>  <MolWeight> (3,001)
231.25382

>  <Cat> (3,001)
S0316

>  <Name> (3,001)
MPO-IN-28

>  <Synonyms> (3,001)
N/A

>  <Target> (3,001)
Peroxidases

>  <Form> (3,001)
Free Base

>  <CAS> (3,001)
37836-90-1

>  <URL> (3,001)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.3637    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    9.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,002)
3007

>  <Formula> (3,002)
C10H13N5O2

>  <MolWeight> (3,002)
235.24252

>  <Cat> (3,002)
S5979

>  <Name> (3,002)
2',3'-Dideoxyadenosine

>  <Synonyms> (3,002)
ddA, ddAdo

>  <Target> (3,002)
Anti-infection

>  <Form> (3,002)
Free Base

>  <CAS> (3,002)
4097-22-7

>  <URL> (3,002)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/09292410502D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    4.5249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.8001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    5.2249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    3.5001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873    4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    6.6249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    4.9001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    7.3250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    6.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (3,003)
3008

>  <Formula> (3,003)
C8BrF17

>  <MolWeight> (3,003)
498.9624544

>  <Cat> (3,003)
S3501

>  <Name> (3,003)
Perflubron

>  <Synonyms> (3,003)
1-Bromoperfluorooctane, Perfluorooctyl bromide, Oxygent, PFOB

>  <Target> (3,003)
Immunology & Inflammation related

>  <Form> (3,003)
Free Base

>  <CAS> (3,003)
423-55-2

>  <URL> (3,003)
http://www.selleckchem.com/products/perflubron.html

$$$$

csChFnd80/09292410502D

 43 48  0  0  0  0  0  0  0  0999 V2000
   13.4827    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    7.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5519    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    5.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8495    0.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6991    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1240    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6115    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2744    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  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  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 30  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
3009

>  <Formula> (3,004)
C34H43N3O3

>  <MolWeight> (3,004)
541.72352

>  <Cat> (3,004)
S9723

>  <Name> (3,004)
CDDO-Im

>  <Synonyms> (3,004)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (3,004)
Nrf2

>  <Form> (3,004)
Free Base

>  <CAS> (3,004)
443104-02-7

>  <URL> (3,004)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/09292410502D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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3010

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C32H28F3N5O4

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603.5910296

>  <Cat> (3,005)
S8682

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AMG 487

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N/A

>  <Target> (3,005)
CXCR

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Free Base

>  <CAS> (3,005)
473719-41-4

>  <URL> (3,005)
http://www.selleckchem.com/products/amg-487.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,006)
3011

>  <Formula> (3,006)
C13H9BrO3

>  <MolWeight> (3,006)
293.11276

>  <Cat> (3,006)
S0764

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AKR1C1-IN-1

>  <Synonyms> (3,006)
N/A

>  <Target> (3,006)
AKR1C

>  <Form> (3,006)
Free Base

>  <CAS> (3,006)
4906-68-7

>  <URL> (3,006)
http://www.selleckchem.com/products/akr1c1-in-1.html

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csChFnd80/09292410502D

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3012

>  <Formula> (3,007)
C28H35FO7

>  <MolWeight> (3,007)
502.5717032

>  <Cat> (3,007)
S5671

>  <Name> (3,007)
Amcinonide

>  <Synonyms> (3,007)
Cyclocort, CL-34699

>  <Target> (3,007)
NOS

>  <Form> (3,007)
Free Base

>  <CAS> (3,007)
51022-69-6

>  <URL> (3,007)
http://www.selleckchem.com/products/amcinonide.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,008)
3013

>  <Formula> (3,008)
C9H16ClO6P

>  <MolWeight> (3,008)
286.646501

>  <Cat> (3,008)
S4611

>  <Name> (3,008)
TCEP Hydrochloride

>  <Synonyms> (3,008)
Tris(2-?carboxyethyl)?phosphine Hydrochloride

>  <Target> (3,008)
NF-¦ÊB

>  <Form> (3,008)
Hydrochloride

>  <CAS> (3,008)
51805-45-9

>  <URL> (3,008)
http://www.selleckchem.com/products/tcep-hydrochloride.html

$$$$

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    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (3,009)
3014

>  <Formula> (3,009)
C22H28O3

>  <MolWeight> (3,009)
340.45592

>  <Cat> (3,009)
S5785

>  <Name> (3,009)
Norethindrone acetate

>  <Synonyms> (3,009)
19-Norethindrone acetate, NA

>  <Target> (3,009)
Estrogen/progestogen Receptor

>  <Form> (3,009)
Free Base

>  <CAS> (3,009)
51-98-9

>  <URL> (3,009)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.8092    7.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    8.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    7.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    5.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    5.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3379    3.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1254    4.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    6.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3379    6.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    5.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6920    4.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5503    7.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,010)
3015

>  <Formula> (3,010)
C24H32O6

>  <MolWeight> (3,010)
416.50728

>  <Cat> (3,010)
S5973

>  <Name> (3,010)
Methylprednisolone Acetate

>  <Synonyms> (3,010)
NSC-19987 acetate, Medrol acetate

>  <Target> (3,010)
Glucocorticoid Receptor

>  <Form> (3,010)
Free Base

>  <CAS> (3,010)
53-36-1

>  <URL> (3,010)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/09292410502D

 40 42  0  0  0  0  0  0  0  0999 V2000
   10.1311    6.2801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6270    1.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    4.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    6.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    5.8475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9540    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    4.0149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3879    5.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3879    4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    5.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    4.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    7.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    7.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    8.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    7.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9209    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
 12  8  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  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
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,011)
3016

>  <Formula> (3,011)
C29H38N4O6S

>  <MolWeight> (3,011)
570.70022

>  <Cat> (3,011)
S4979

>  <Name> (3,011)
Procaine penicillin G

>  <Synonyms> (3,011)
PGP, Penicillin G Procaine, Bicillin C-R

>  <Target> (3,011)
Anti-infection

>  <Form> (3,011)
Free Base

>  <CAS> (3,011)
54-35-3

>  <URL> (3,011)
http://www.selleckchem.com/products/procaine-penicillin-g.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    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
   10.9119    2.1000    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
    9.6995    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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    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
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  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    7.0000    0.0000 Cl  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    3.6373    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
    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
    0.0000    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  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
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
  1 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 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
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 27 30  1  0  0  0  0
 20 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,012)
3017

>  <Formula> (3,012)
C22H24Cl2N2O4

>  <MolWeight> (3,012)
451.34296

>  <Cat> (3,012)
S0706

>  <Name> (3,012)
ISRIB

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
eIF

>  <Form> (3,012)
Free Base

>  <CAS> (3,012)
548470-11-7

>  <URL> (3,012)
http://www.selleckchem.com/products/isrib.html

$$$$

csChFnd80/09292410502D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   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  1  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  1  0  0  0  0
M  END
>  <Mol_ID> (3,013)
3018

>  <Formula> (3,013)
C8H20ClN

>  <MolWeight> (3,013)
165.7041

>  <Cat> (3,013)
S4489

>  <Name> (3,013)
Tetraethylammonium chloride

>  <Synonyms> (3,013)
TEA chloride

>  <Target> (3,013)
Potassium Channel

>  <Form> (3,013)
Free Base

>  <CAS> (3,013)
56-34-8

>  <URL> (3,013)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0830    8.1731    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.4950    8.4225    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9071    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    5.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    6.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    8.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490    7.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    7.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2621    9.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7730    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6276    9.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0411    9.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7280    7.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0861    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    1.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    6.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    7.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1977    5.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5370    7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6710    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
  7 26  1  0  0  0  0
 24 17  1  1  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (3,014)
3019

>  <Formula> (3,014)
C10H16N5O13P3

>  <MolWeight> (3,014)
507.181023

>  <Cat> (3,014)
S5260

>  <Name> (3,014)
ATP

>  <Synonyms> (3,014)
Adenosine-Triphosphate, Adenosine 5'-triphosphate

>  <Target> (3,014)
Immunology & Inflammation related

>  <Form> (3,014)
Free Base

>  <CAS> (3,014)
56-65-5

>  <URL> (3,014)
http://www.selleckchem.com/products/atp.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  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
 13 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
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,015)
3020

>  <Formula> (3,015)
C12H18N6O3

>  <MolWeight> (3,015)
294.30972

>  <Cat> (3,015)
S9631

>  <Name> (3,015)
Puromycin aminonucleoside

>  <Synonyms> (3,015)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (3,015)
DPP-2

>  <Form> (3,015)
Free Base

>  <CAS> (3,015)
58-60-6

>  <URL> (3,015)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/09292410502D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.0192    2.9731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    2.2398    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8310    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2274    2.2755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7146    4.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    1.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    5.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    4.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    2.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    3.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    5.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    3.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    4.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  3 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,016)
3021

>  <Formula> (3,016)
C13H18N3NaO5S

>  <MolWeight> (3,016)
351.35389

>  <Cat> (3,016)
S4435

>  <Name> (3,016)
Metamizole sodium hydrate

>  <Synonyms> (3,016)
Dipyrone sodium hydrate

>  <Target> (3,016)
COX

>  <Form> (3,016)
Sodium hydrate

>  <CAS> (3,016)
5907-38-0

>  <URL> (3,016)
http://www.selleckchem.com/products/metamizole-sodium-hydrate.html

$$$$

csChFnd80/09292410502D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,017)
3022

>  <Formula> (3,017)
C3H8OS2

>  <MolWeight> (3,017)
124.22502

>  <Cat> (3,017)
S4446

>  <Name> (3,017)
Dimercaprol

>  <Synonyms> (3,017)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (3,017)
Anti-infection

>  <Form> (3,017)
Free Base

>  <CAS> (3,017)
59-52-9

>  <URL> (3,017)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/09292410502D

 24 22  0  0  0  0  0  0  0  0999 V2000
    2.3575    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  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
 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
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,018)
3023

>  <Formula> (3,018)
C21H40ClNO

>  <MolWeight> (3,018)
358.0014

>  <Cat> (3,018)
S4491

>  <Name> (3,018)
Cetylpyridinium chloride monohydrate

>  <Synonyms> (3,018)
CPC monohydrate, Hexadecylpyridinium chloride monohydrate

>  <Target> (3,018)
Anti-infection

>  <Form> (3,018)
Monohydrate

>  <CAS> (3,018)
6004-24-6

>  <URL> (3,018)
http://www.selleckchem.com/products/cetylpyridinium-chloride-monohydrate.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.9392    5.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    6.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    6.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    6.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    6.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    0.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3586    2.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1462    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    4.2447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6102    2.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3586    4.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6022    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8786    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1823    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1742    5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5036    4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 16  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
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  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  1  0  0  0
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 11 15  1  0  0  0  0
 12 13  1  1  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,019)
3024

>  <Formula> (3,019)
C22H24N2O8

>  <MolWeight> (3,019)
444.43456

>  <Cat> (3,019)
S4490

>  <Name> (3,019)
Tetracycline

>  <Synonyms> (3,019)
TC

>  <Target> (3,019)
Anti-infection

>  <Form> (3,019)
Free Base

>  <CAS> (3,019)
60-54-8

>  <URL> (3,019)
http://www.selleckchem.com/products/tetracycline.html

$$$$

csChFnd80/09292410502D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2524    4.1471    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
  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
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  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
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,020)
3025

>  <Formula> (3,020)
C13H8N4OS

>  <MolWeight> (3,020)
268.29382

>  <Cat> (3,020)
S9668

>  <Name> (3,020)
PKR-IN-C16

>  <Synonyms> (3,020)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (3,020)
PKR

>  <Form> (3,020)
Free Base

>  <CAS> (3,020)
608512-97-6

>  <URL> (3,020)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    6.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.9481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7322    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  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  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,021)
3026

>  <Formula> (3,021)
C17H20N2S

>  <MolWeight> (3,021)
284.4191

>  <Cat> (3,021)
S5196

>  <Name> (3,021)
Promethazine

>  <Synonyms> (3,021)
N/A

>  <Target> (3,021)
Histamine Receptor

>  <Form> (3,021)
Free Base

>  <CAS> (3,021)
60-87-7

>  <URL> (3,021)
http://www.selleckchem.com/products/promethazine.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    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
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    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
    2.4248    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
    3.6373    2.1000    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    0.7000    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
    6.0621    4.9000    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
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    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
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,022)
3027

>  <Formula> (3,022)
C14H12O3

>  <MolWeight> (3,022)
228.24328

>  <Cat> (3,022)
S3168

>  <Name> (3,022)
cis-Resveratrol

>  <Synonyms> (3,022)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (3,022)
Nrf2

>  <Form> (3,022)
Free Base

>  <CAS> (3,022)
61434-67-1

>  <URL> (3,022)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/09292410502D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.4547    2.4464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    1.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    6.6504    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1572    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3696    4.9485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7220    4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    6.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6691    9.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    8.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8107    7.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8831    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5524    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 11 13  1  0  0  0  0
 14 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
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
  8 27  1  1  0  0  0
M  END
>  <Mol_ID> (3,023)
3028

>  <Formula> (3,023)
C20H27ClN2O3

>  <MolWeight> (3,023)
378.89298

>  <Cat> (3,023)
S4681

>  <Name> (3,023)
Quinidine hydrochloride monohydrate

>  <Synonyms> (3,023)
N/A

>  <Target> (3,023)
Potassium Channel

>  <Form> (3,023)
Hydrochloride monohydrate

>  <CAS> (3,023)
6151-40-2

>  <URL> (3,023)
http://www.selleckchem.com/products/quinidine-hydrochloride-monohydrate.html

$$$$

csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,024)
3029

>  <Formula> (3,024)
C14H12N2

>  <MolWeight> (3,024)
208.25848

>  <Cat> (3,024)
S3589

>  <Name> (3,024)
Bendazol

>  <Synonyms> (3,024)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (3,024)
NOS

>  <Form> (3,024)
Free Base

>  <CAS> (3,024)
621-72-7

>  <URL> (3,024)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,025)
3030

>  <Formula> (3,025)
C22H12N4Na4O13S4

>  <MolWeight> (3,025)
760.56876

>  <Cat> (3,025)
S4497

>  <Name> (3,025)
Ponceau S

>  <Synonyms> (3,025)
Acid Red 112

>  <Target> (3,025)
Dyes

>  <Form> (3,025)
Free Base

>  <CAS> (3,025)
6226-79-5

>  <URL> (3,025)
http://www.selleckchem.com/products/ponceau-s.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,026)
3031

>  <Formula> (3,026)
C25H24N2O4S

>  <MolWeight> (3,026)
448.53406

>  <Cat> (3,026)
S0821

>  <Name> (3,026)
Pamicogrel

>  <Synonyms> (3,026)
KBT3022

>  <Target> (3,026)
COX

>  <Form> (3,026)
Free Base

>  <CAS> (3,026)
101001-34-7

>  <URL> (3,026)
http://www.selleckchem.com/products/pamicogrel.html

$$$$

csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,027)
3032

>  <Formula> (3,027)
C19H16N5NaO7S3

>  <MolWeight> (3,027)
545.54441

>  <Cat> (3,027)
S5495

>  <Name> (3,027)
Ceftiofur sodium

>  <Synonyms> (3,027)
N/A

>  <Target> (3,027)
Anti-infection

>  <Form> (3,027)
Sodium

>  <CAS> (3,027)
104010-37-9

>  <URL> (3,027)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,028)
3033

>  <Formula> (3,028)
C29H32Cl2N2O5S

>  <MolWeight> (3,028)
591.54578

>  <Cat> (3,028)
S6988

>  <Name> (3,028)
Lusutrombopag

>  <Synonyms> (3,028)
Mulpleta, S-888711

>  <Target> (3,028)
TpoR

>  <Form> (3,028)
Free Base

>  <CAS> (3,028)
1110766-97-6

>  <URL> (3,028)
http://www.selleckchem.com/products/lusutrombopag.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,029)
3034

>  <Formula> (3,029)
C19H18N3NaO5S

>  <MolWeight> (3,029)
423.41809

>  <Cat> (3,029)
S4974

>  <Name> (3,029)
Oxacillin sodium

>  <Synonyms> (3,029)
Oxacillin sodium salt

>  <Target> (3,029)
Anti-infection

>  <Form> (3,029)
Sodium

>  <CAS> (3,029)
1173-88-2

>  <URL> (3,029)
http://www.selleckchem.com/products/oxacillin-sodium.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,030)
3035

>  <Formula> (3,030)
C19H28N4O3

>  <MolWeight> (3,030)
360.45062

>  <Cat> (3,030)
S2959

>  <Name> (3,030)
LY255283

>  <Synonyms> (3,030)
N/A

>  <Target> (3,030)
LTR

>  <Form> (3,030)
Free Base

>  <CAS> (3,030)
117690-79-6

>  <URL> (3,030)
http://www.selleckchem.com/products/ly255283.html

$$$$

csChFnd80/09292410502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,031)
3036

>  <Formula> (3,031)
C28H29FIN5O5S

>  <MolWeight> (3,031)
693.5282332

>  <Cat> (3,031)
S4484

>  <Name> (3,031)
Trametinib DMSO solvate

>  <Synonyms> (3,031)
GSK1120212, JTP-74057, Mekinist

>  <Target> (3,031)
MEK

>  <Form> (3,031)
Free Base

>  <CAS> (3,031)
1187431-43-1

>  <URL> (3,031)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/09292410502D

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   10.9119    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 38  2  0  0  0  0
 10 39  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 37  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,032)
3037

>  <Formula> (3,032)
C30H28Br2N2Na2O9

>  <MolWeight> (3,032)
766.33886

>  <Cat> (3,032)
S5786

>  <Name> (3,032)
Bromfenac sodium hydrate

>  <Synonyms> (3,032)
Bromsite, Bromday, Prolensa, Xibrom

>  <Target> (3,032)
COX

>  <Form> (3,032)
Sodium hydrate

>  <CAS> (3,032)
120638-55-3

>  <URL> (3,032)
http://www.selleckchem.com/products/bromfenac-sodium-hydrate.html

$$$$

csChFnd80/09292410502D

 63 62  0  0  0  0  0  0  0  0999 V2000
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 33 45  1  0  0  0  0
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 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
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 38 48  1  0  0  0  0
 39 49  1  0  0  0  0
 40 50  1  0  0  0  0
 41 53  1  0  0  0  0
 42 54  1  0  0  0  0
 43 58  1  0  0  0  0
 44 59  1  0  0  0  0
 45 60  1  0  0  0  0
 46 47  2  0  0  0  0
 48 61  1  0  0  0  0
 49 62  1  0  0  0  0
 50 63  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (3,033)
3038

>  <Formula> (3,033)
C57H104O6

>  <MolWeight> (3,033)
885.43206

>  <Cat> (3,033)
S3590

>  <Name> (3,033)
Triolein

>  <Synonyms> (3,033)
N/A

>  <Target> (3,033)
MMP

>  <Form> (3,033)
Free Base

>  <CAS> (3,033)
122-32-7

>  <URL> (3,033)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/09292410502D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.1544    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9419    2.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7172    5.8336    0.0000 O   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  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  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  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
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 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 10  1  0  0  0  0
 19 23  1  6  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
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (3,034)
3039

>  <Formula> (3,034)
C21H22F2N6O2

>  <MolWeight> (3,034)
428.4351864

>  <Cat> (3,034)
S5860

>  <Name> (3,034)
Larotrectinib

>  <Synonyms> (3,034)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (3,034)
Trk receptor

>  <Form> (3,034)
Free Base

>  <CAS> (3,034)
1223403-58-4

>  <URL> (3,034)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4444    6.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207    5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8427    3.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5501    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3378    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1252    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    5.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6987    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6977    1.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  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
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  1  0  0  0
 10 31  1  6  0  0  0
  8 32  1  6  0  0  0
M  END
>  <Mol_ID> (3,035)
3040

>  <Formula> (3,035)
C23H28O6

>  <MolWeight> (3,035)
400.46482

>  <Cat> (3,035)
S5489

>  <Name> (3,035)
Prednisone acetate

>  <Synonyms> (3,035)
Betapar, Cortan, Deltasone, Fernisone, Meticorten, Prednisone 21-acetate

>  <Target> (3,035)
Glucocorticoid Receptor

>  <Form> (3,035)
Free Base

>  <CAS> (3,035)
125-10-0

>  <URL> (3,035)
http://www.selleckchem.com/products/prednisone-acetate.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4849    5.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1697    2.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    7.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    9.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4017    2.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4017    3.6049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9733    1.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6143    4.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    2.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    4.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8267    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5012    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    6.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 16  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  2  0  0  0  0
  5 27  1  0  0  0  0
  7  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  6  0  0  0
 10 14  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  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 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,036)
3041

>  <Formula> (3,036)
C22H34O5

>  <MolWeight> (3,036)
378.50236

>  <Cat> (3,036)
S4436

>  <Name> (3,036)
Pleuromutilin

>  <Synonyms> (3,036)
Drosophilin B, Mutilin 14-glycolate

>  <Target> (3,036)
Anti-infection

>  <Form> (3,036)
Free Base

>  <CAS> (3,036)
125-65-5

>  <URL> (3,036)
http://www.selleckchem.com/products/pleuromutilin.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2126    4.1957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    4.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8011    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  2  0  0  0  0
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  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  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
  9 10  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,037)
3042

>  <Formula> (3,037)
C16H13Cl2N3O2

>  <MolWeight> (3,037)
350.19932

>  <Cat> (3,037)
S0374

>  <Name> (3,037)
GDC046

>  <Synonyms> (3,037)
N/A

>  <Target> (3,037)
JAK

>  <Form> (3,037)
Free Base

>  <CAS> (3,037)
1258292-64-6

>  <URL> (3,037)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   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
    6.0621    4.9000    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
    6.0621    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  1  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    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
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  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11  5  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  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  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 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  2  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
3043

>  <Formula> (3,038)
C21H25ClN2O3

>  <MolWeight> (3,038)
388.8878

>  <Cat> (3,038)
S5864

>  <Name> (3,038)
Levocetirizine

>  <Synonyms> (3,038)
LCZ, (R)-Cetirizine

>  <Target> (3,038)
Histamine Receptor

>  <Form> (3,038)
Free Base

>  <CAS> (3,038)
130018-77-8

>  <URL> (3,038)
http://www.selleckchem.com/products/levocetirizine.html

$$$$

csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498    7.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3693    4.9483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7214    4.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    6.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9031    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,039)
3044

>  <Formula> (3,039)
C20H24N2O2

>  <MolWeight> (3,039)
324.41676

>  <Cat> (3,039)
S4495

>  <Name> (3,039)
Quinine

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
Potassium Channel

>  <Form> (3,039)
Free Base

>  <CAS> (3,039)
130-95-0

>  <URL> (3,039)
http://www.selleckchem.com/products/quinine.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,040)
3045

>  <Formula> (3,040)
C23H23NO4S

>  <MolWeight> (3,040)
409.49802

>  <Cat> (3,040)
S3913

>  <Name> (3,040)
Pimethixene maleate

>  <Synonyms> (3,040)
Pimetixene maleate

>  <Target> (3,040)
5-HT Receptor

>  <Form> (3,040)
Maleate

>  <CAS> (3,040)
13187-06-9

>  <URL> (3,040)
http://www.selleckchem.com/products/pimethixene-maleate.html

$$$$

csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
3046

>  <Formula> (3,041)
C16H16N6O

>  <MolWeight> (3,041)
308.33784

>  <Cat> (3,041)
S3515

>  <Name> (3,041)
Benpyrine racemate

>  <Synonyms> (3,041)
(Rac)-Benpyrine

>  <Target> (3,041)
TNF-alpha

>  <Form> (3,041)
Free Base

>  <CAS> (3,041)
1333714-43-4

>  <URL> (3,041)
http://www.selleckchem.com/products/benpyrine-racemate.html

$$$$

csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
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   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,042)
3047

>  <Formula> (3,042)
C19H18Cl2N3NaO6S

>  <MolWeight> (3,042)
510.32349

>  <Cat> (3,042)
S5969

>  <Name> (3,042)
Dicloxacillin Sodium hydrate

>  <Synonyms> (3,042)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (3,042)
P450 (e.g. CYP17)

>  <Form> (3,042)
Sodium hydrate

>  <CAS> (3,042)
13412-64-1

>  <URL> (3,042)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/09292410502D

 39 41  0  0  0  0  0  0  0  0999 V2000
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 14 26  1  6  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  1  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 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 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,043)
3048

>  <Formula> (3,043)
C30H49NO7S

>  <MolWeight> (3,043)
567.77756

>  <Cat> (3,043)
S3496

>  <Name> (3,043)
Lefamulin acetate (Xenleta)

>  <Synonyms> (3,043)
BC-3781 acetate

>  <Target> (3,043)
Anti-infection

>  <Form> (3,043)
Free Base

>  <CAS> (3,043)
1350636-82-6

>  <URL> (3,043)
http://www.selleckchem.com/products/lefamulin-acetate.html

$$$$

csChFnd80/09292410502D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.2366    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    7.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8073    4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4695    6.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252   11.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2609    5.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0128    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2252    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
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  8 35  2  0  0  0  0
  9 42  1  0  0  0  0
 10 44  2  0  0  0  0
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 13 49  1  0  0  0  0
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 14 20  1  1  0  0  0
 15 17  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 24  1  6  0  0  0
 19 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  1  0  0  0
 22 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 30 39  1  0  0  0  0
 32 35  1  0  0  0  0
 32 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (3,044)
3049

>  <Formula> (3,044)
C37H45NO12

>  <MolWeight> (3,044)
695.7527

>  <Cat> (3,044)
S4425

>  <Name> (3,044)
Rifamycin S

>  <Synonyms> (3,044)
N/A

>  <Target> (3,044)
Anti-infection

>  <Form> (3,044)
Free Base

>  <CAS> (3,044)
13553-79-2

>  <URL> (3,044)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/09292410502D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.5016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    2.0364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    5.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    4.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378    5.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    4.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,045)
3050

>  <Formula> (3,045)
C11H16ClNOS

>  <MolWeight> (3,045)
245.76884

>  <Cat> (3,045)
S0713

>  <Name> (3,045)
S107 hydrochloride

>  <Synonyms> (3,045)
N/A

>  <Target> (3,045)
FKBP

>  <Form> (3,045)
Hydrochloride

>  <CAS> (3,045)
1357476-46-0

>  <URL> (3,045)
http://www.selleckchem.com/products/s107-hydrochloride.html

$$$$

csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3927    4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6052    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    6.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0300    2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    6.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  1  0  0  0  0
 23  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  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
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,046)
3051

>  <Formula> (3,046)
C21H23Cl3FN5O

>  <MolWeight> (3,046)
486.7976232

>  <Cat> (3,046)
S5190

>  <Name> (3,046)
Crizotinib hydrochloride

>  <Synonyms> (3,046)
Xalkori, PF-02341066 hydrochloride

>  <Target> (3,046)
c-Met

>  <Form> (3,046)
Hydrochloride

>  <CAS> (3,046)
1415560-69-8

>  <URL> (3,046)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/09292410502D

 69 77  0  0  0  0  0  0  0  0999 V2000
   17.3969   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511   11.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.0086    6.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272    5.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3889    1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6922    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    4.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742    3.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3118    7.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    6.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5246    8.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4379   10.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8840    3.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    7.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    9.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    4.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2692    8.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6023    7.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3060    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2252    9.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7047    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0155    8.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7343    9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    8.9746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3790    6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    8.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3104    6.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    8.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0510   10.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8168    4.7477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1050    8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1873    4.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4806    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6617    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7066    9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2740    8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9150    7.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4863    7.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 17  1  6  0  0  0
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 23 24  1  6  0  0  0
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 29 33  1  1  0  0  0
 30 31  1  0  0  0  0
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 34 40  1  0  0  0  0
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 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  2  0  0  0  0
 42 49  1  0  0  0  0
 43 44  2  0  0  0  0
 43 50  1  0  0  0  0
 44 51  1  0  0  0  0
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 49 57  2  0  0  0  0
 50 53  2  0  0  0  0
 51 56  2  0  0  0  0
 52 55  2  0  0  0  0
 52 58  1  0  0  0  0
 53 56  1  0  0  0  0
 53 61  1  0  0  0  0
 55 57  1  0  0  0  0
 55 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 62  1  0  0  0  0
 61 62  2  0  0  0  0
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 64 65  2  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
M  END
>  <Mol_ID> (3,047)
3052

>  <Formula> (3,047)
C52H60F2N8O7

>  <MolWeight> (3,047)
947.0790064

>  <Cat> (3,047)
S4434

>  <Name> (3,047)
Ledipasvir acetone

>  <Synonyms> (3,047)
GS-5885 acetone

>  <Target> (3,047)
Anti-infection

>  <Form> (3,047)
Free Base

>  <CAS> (3,047)
1441674-54-9

>  <URL> (3,047)
http://www.selleckchem.com/products/ledipasvir-acetone.html

$$$$

csChFnd80/09292410502D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8360    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    1.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    1.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    3.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    3.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4376    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4818    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.9133    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,048)
3053

>  <Formula> (3,048)
C9H8N3NaO2S2

>  <MolWeight> (3,048)
277.29849

>  <Cat> (3,048)
S5963

>  <Name> (3,048)
Sulfathiazole sodium

>  <Synonyms> (3,048)
N/A

>  <Target> (3,048)
Anti-infection

>  <Form> (3,048)
Sodium

>  <CAS> (3,048)
144-74-1

>  <URL> (3,048)
http://www.selleckchem.com/products/sulfathiazole-sodium.html

$$$$

csChFnd80/09292410502D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.9000    0.0000 N   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
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    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
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   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
    8.4870    8.4000    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  2  0  0  0  0
  2  4  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
  9 10  2  0  0  0  0
  5 10  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
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  1  7  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
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 32  1  0  0  0  0
  4 25  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 36 39  1  0  0  0  0
 41 42  1  0  0  0  0
 34 41  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,049)
3054

>  <Formula> (3,049)
C32H37N7O3

>  <MolWeight> (3,049)
567.68128

>  <Cat> (3,049)
S8393

>  <Name> (3,049)
HG-9-91-01

>  <Synonyms> (3,049)
SIK inhibitor 1

>  <Target> (3,049)
SIK

>  <Form> (3,049)
Free Base

>  <CAS> (3,049)
1456858-58-4

>  <URL> (3,049)
http://www.selleckchem.com/products/hg-9-91-01.html

$$$$

csChFnd80/09292410502D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.2256    4.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    5.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828    5.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    7.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788    9.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505    4.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5505    2.9374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3381    2.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1255    2.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8752    4.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8752    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8524    9.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9825    9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2561    9.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3862   10.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6598    9.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7899   10.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0635    9.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,050)
3055

>  <Formula> (3,050)
C38H59FO6

>  <MolWeight> (3,050)
630.8698632

>  <Cat> (3,050)
S5184

>  <Name> (3,050)
Dexamethasone palmitate

>  <Synonyms> (3,050)
DXP

>  <Target> (3,050)
Glucocorticoid Receptor

>  <Form> (3,050)
Free Base

>  <CAS> (3,050)
14899-36-6

>  <URL> (3,050)
http://www.selleckchem.com/products/dexamethasone-palmitate.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,051)
3056

>  <Formula> (3,051)
C22H45N5O17S

>  <MolWeight> (3,051)
683.681

>  <Cat> (3,051)
S5330

>  <Name> (3,051)
Amikacin Sulfate Salt

>  <Synonyms> (3,051)
BAY 41-6551 sulfate

>  <Target> (3,051)
Anti-infection

>  <Form> (3,051)
Sulfate Salt

>  <CAS> (3,051)
149022-22-0

>  <URL> (3,051)
http://www.selleckchem.com/products/amikacin-sulfate-salt.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,052)
3057

>  <Formula> (3,052)
C118H177N35O29S

>  <MolWeight> (3,052)
2581.95008

>  <Cat> (3,052)
P1204

>  <Name> (3,052)
Myelin Oligodendrocyte Glycoprotein 35-55, mouse, rat

>  <Synonyms> (3,052)
MOG 35-55

>  <Target> (3,052)
Others

>  <Form> (3,052)
Free Base

>  <CAS> (3,052)
149635-73-4

>  <URL> (3,052)
http://www.selleckchem.com/products/myelin-oligodendrocyte-glycoprotein-35-55.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,053)
3058

>  <Formula> (3,053)
C8H22N4O4S

>  <MolWeight> (3,053)
270.34968

>  <Cat> (3,053)
S2961

>  <Name> (3,053)
GC7 Sulfate

>  <Synonyms> (3,053)
N1-guanyl-1,7-diaminoheptane Sulfate

>  <Target> (3,053)
DNA/RNA Synthesis

>  <Form> (3,053)
Sulfate

>  <CAS> (3,053)
150417-90-6

>  <URL> (3,053)
http://www.selleckchem.com/products/gc7-sulfate.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,054)
3059

>  <Formula> (3,054)
C26H25N5O

>  <MolWeight> (3,054)
423.5096

>  <Cat> (3,054)
S3231

>  <Name> (3,054)
UCB-9260

>  <Synonyms> (3,054)
N/A

>  <Target> (3,054)
TNF-alpha

>  <Form> (3,054)
Free Base

>  <CAS> (3,054)
1515888-53-5

>  <URL> (3,054)
http://www.selleckchem.com/products/ucb-9260.html

$$$$

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>  <Mol_ID> (3,055)
3060

>  <Formula> (3,055)
C205H340N60O53

>  <MolWeight> (3,055)
4493.2633

>  <Cat> (3,055)
P1201

>  <Name> (3,055)
LL37 (Human cathelicidin)

>  <Synonyms> (3,055)
Ropocamptide

>  <Target> (3,055)
Anti-infection

>  <Form> (3,055)
Free Base

>  <CAS> (3,055)
154947-66-7

>  <URL> (3,055)
http://www.selleckchem.com/products/ll37-human.html

$$$$

csChFnd80/09292410502D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,056)
3061

>  <Formula> (3,056)
C9H8O4

>  <MolWeight> (3,056)
180.15742

>  <Cat> (3,056)
S2995

>  <Name> (3,056)
4-Hydroxyphenylpyruvic acid

>  <Synonyms> (3,056)
4-HPPA

>  <Target> (3,056)
COX

>  <Form> (3,056)
Free Base

>  <CAS> (3,056)
156-39-8

>  <URL> (3,056)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,057)
3062

>  <Formula> (3,057)
C18H19FN2O4S

>  <MolWeight> (3,057)
378.4178632

>  <Cat> (3,057)
S0796

>  <Name> (3,057)
JNJ-632

>  <Synonyms> (3,057)
N/A

>  <Target> (3,057)
Anti-infection

>  <Form> (3,057)
Free Base

>  <CAS> (3,057)
1572510-42-9

>  <URL> (3,057)
http://www.selleckchem.com/products/jnj-632.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,058)
3063

>  <Formula> (3,058)
C21H21BrN2O3

>  <MolWeight> (3,058)
429.30704

>  <Cat> (3,058)
S0183

>  <Name> (3,058)
NIBR189

>  <Synonyms> (3,058)
N/A

>  <Target> (3,058)
GPR

>  <Form> (3,058)
Free Base

>  <CAS> (3,058)
1599432-08-2

>  <URL> (3,058)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/09292410502D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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 16 22  1  0  0  0  0
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 16 26  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 19 30  2  0  0  0  0
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  4 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,059)
3064

>  <Formula> (3,059)
C25H27N5

>  <MolWeight> (3,059)
397.51538

>  <Cat> (3,059)
S9678

>  <Name> (3,059)
AT-56

>  <Synonyms> (3,059)
N/A

>  <Target> (3,059)
PGDS

>  <Form> (3,059)
Free Base

>  <CAS> (3,059)
162640-98-4

>  <URL> (3,059)
http://www.selleckchem.com/products/at-56.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,060)
3065

>  <Formula> (3,060)
C16H12F3N3O2S

>  <MolWeight> (3,060)
367.3455896

>  <Cat> (3,060)
S0761

>  <Name> (3,060)
Desmethyl Celecoxib

>  <Synonyms> (3,060)
N/A

>  <Target> (3,060)
COX

>  <Form> (3,060)
Free Base

>  <CAS> (3,060)
170569-87-6

>  <URL> (3,060)
http://www.selleckchem.com/products/desmethyl-celecoxib.html

$$$$

csChFnd80/09292410502D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,061)
3066

>  <Formula> (3,061)
C10H12O2

>  <MolWeight> (3,061)
164.20108

>  <Cat> (3,061)
S3592

>  <Name> (3,061)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (3,061)
Benzenebutyric acid

>  <Target> (3,061)
HDAC

>  <Form> (3,061)
Free Base

>  <CAS> (3,061)
1821-12-1

>  <URL> (3,061)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,062)
3067

>  <Formula> (3,062)
C18H21N3O4

>  <MolWeight> (3,062)
343.37704

>  <Cat> (3,062)
S4945

>  <Name> (3,062)
Ethacridine lactate

>  <Synonyms> (3,062)
Acrinol

>  <Target> (3,062)
Anti-infection

>  <Form> (3,062)
Free Base

>  <CAS> (3,062)
1837-57-6

>  <URL> (3,062)
http://www.selleckchem.com/products/ethacridine-lactate.html

$$$$

csChFnd80/09292410502D

 43 48  0  0  0  0  0  0  0  0999 V2000
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
  6 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,063)
3068

>  <Formula> (3,063)
C32H34ClN7O3

>  <MolWeight> (3,063)
600.11046

>  <Cat> (3,063)
S9646

>  <Name> (3,063)
YKL-05-099

>  <Synonyms> (3,063)
N/A

>  <Target> (3,063)
SIK

>  <Form> (3,063)
Free Base

>  <CAS> (3,063)
1936529-65-5

>  <URL> (3,063)
http://www.selleckchem.com/products/ykl-05-099.html

$$$$

csChFnd80/09292410502D

 31 31  0  0  0  0  0  0  0  0999 V2000
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 10 21  2  0  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,064)
3069

>  <Formula> (3,064)
C20H27N3O8

>  <MolWeight> (3,064)
437.44368

>  <Cat> (3,064)
S6437

>  <Name> (3,064)
Oxolamine Citrate

>  <Synonyms> (3,064)
SKF-9976 citrate, AF-438 citrate

>  <Target> (3,064)
P450 (e.g. CYP17)

>  <Form> (3,064)
Citrate

>  <CAS> (3,064)
1949-20-8

>  <URL> (3,064)
http://www.selleckchem.com/products/oxolamine-citrate.html

$$$$

csChFnd80/09292410502D

 28 27  0  0  0  0  0  0  0  0999 V2000
   12.4784    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  1  0  0  0
 21  2  1  6  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
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 22 12  1  1  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,065)
3070

>  <Formula> (3,065)
C14H28ClN3O10

>  <MolWeight> (3,065)
433.83922

>  <Cat> (3,065)
S5968

>  <Name> (3,065)
Kasugamycin hydrochloride hydrate

>  <Synonyms> (3,065)
Ksg hydrochloride hydrate

>  <Target> (3,065)
Anti-infection

>  <Form> (3,065)
Hydrochloride hydrate

>  <CAS> (3,065)
200132-83-8

>  <URL> (3,065)
http://www.selleckchem.com/products/kasugamycin-hydrochloride-hydrate.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,066)
3071

>  <Formula> (3,066)
C13H9ClN2O6S

>  <MolWeight> (3,066)
356.73836

>  <Cat> (3,066)
S2968

>  <Name> (3,066)
CTPI-2

>  <Synonyms> (3,066)
N/A

>  <Target> (3,066)
Mitochondrial Metabolism

>  <Form> (3,066)
Free Base

>  <CAS> (3,066)
68003-38-3

>  <URL> (3,066)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/09292410502D

 26 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,067)
3072

>  <Formula> (3,067)
C21H27NO4

>  <MolWeight> (3,067)
357.44338

>  <Cat> (3,067)
S3479

>  <Name> (3,067)
R243

>  <Synonyms> (3,067)
N/A

>  <Target> (3,067)
CCR

>  <Form> (3,067)
Free Base

>  <CAS> (3,067)
688352-84-3

>  <URL> (3,067)
http://www.selleckchem.com/products/r243.html

$$$$

csChFnd80/09292410502D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   11.7744    4.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7744    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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 10 36  1  0  0  0  0
 11 36  2  0  0  0  0
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 12 20  1  0  0  0  0
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 16 35  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (3,068)
3073

>  <Formula> (3,068)
C20H20N6O7S4

>  <MolWeight> (3,068)
584.6688

>  <Cat> (3,068)
S5235

>  <Name> (3,068)
Cefodizime

>  <Synonyms> (3,068)
CEF, CDZ

>  <Target> (3,068)
Anti-infection

>  <Form> (3,068)
Free Base

>  <CAS> (3,068)
69739-16-8

>  <URL> (3,068)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/09292410502D

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 27 12  1  1  0  0  0
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 14 17  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
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 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,069)
3074

>  <Formula> (3,069)
C25H24N8O7S2

>  <MolWeight> (3,069)
612.63746

>  <Cat> (3,069)
S5186

>  <Name> (3,069)
Cefpiramide

>  <Synonyms> (3,069)
Cefpiramide acid, Cefpiramido, Cefpiramidum, WY-44635, SM-1652

>  <Target> (3,069)
Anti-infection

>  <Form> (3,069)
Free Base

>  <CAS> (3,069)
70797-11-4

>  <URL> (3,069)
http://www.selleckchem.com/products/cefpiramide.html

$$$$

csChFnd80/09292410502D

 53 58  0  0  0  0  0  0  0  0999 V2000
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 53 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,070)
3075

>  <Formula> (3,070)
C40H42ClN5O7

>  <MolWeight> (3,070)
740.24378

>  <Cat> (3,070)
S0032

>  <Name> (3,070)
Batefenterol?

>  <Synonyms> (3,070)
GSK961081, TD-5959

>  <Target> (3,070)
AChR

>  <Form> (3,070)
Free Base

>  <CAS> (3,070)
743461-65-6

>  <URL> (3,070)
http://www.selleckchem.com/products/batefenterol.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,071)
3076

>  <Formula> (3,071)
C17H15N3O6

>  <MolWeight> (3,071)
357.3175

>  <Cat> (3,071)
S4842

>  <Name> (3,071)
Balsalazide

>  <Synonyms> (3,071)
Colazal, Giazo

>  <Target> (3,071)
Immunology & Inflammation related

>  <Form> (3,071)
Free Base

>  <CAS> (3,071)
80573-04-2

>  <URL> (3,071)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/09292410502D

 34 35  0  0  0  0  0  0  0  0999 V2000
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   16.9743    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
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 12 32  1  0  0  0  0
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 18 24  1  0  0  0  0
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 22 24  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,072)
3077

>  <Formula> (3,072)
C21H16Cl2F4N4O3

>  <MolWeight> (3,072)
519.2763528

>  <Cat> (3,072)
S4947

>  <Name> (3,072)
Regorafenib Hydrochloride

>  <Synonyms> (3,072)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (3,072)
VEGFR

>  <Form> (3,072)
Hydrochloride

>  <CAS> (3,072)
835621-07-3

>  <URL> (3,072)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/09292410502D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2999    2.0103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8649    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9691    1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0600    4.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  5 40  1  0  0  0  0
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 13 28  1  0  0  0  0
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 15 38  2  0  0  0  0
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 18 20  1  0  0  0  0
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 31 33  2  0  0  0  0
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 33 36  1  0  0  0  0
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 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,073)
3078

>  <Formula> (3,073)
C25H26N7O8P

>  <MolWeight> (3,073)
583.489801

>  <Cat> (3,073)
S7220

>  <Name> (3,073)
Fostemsavir

>  <Synonyms> (3,073)
BMS-663068, Rukobia

>  <Target> (3,073)
gp120/CD4

>  <Form> (3,073)
Free Base

>  <CAS> (3,073)
864953-29-7

>  <URL> (3,073)
http://www.selleckchem.com/products/bms-663068.html

$$$$

csChFnd80/09292410502D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    7.7515    1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6065    4.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0853    5.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.6847    5.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  6  0  0  0
 13 15  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 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> (3,074)
3079

>  <Formula> (3,074)
C19H15F3N2O3

>  <MolWeight> (3,074)
376.3292096

>  <Cat> (3,074)
S3380

>  <Name> (3,074)
Tecovirimat

>  <Synonyms> (3,074)
Arestvyr, SIGA-246, ST-246, TPOXX

>  <Target> (3,074)
Anti-infection

>  <Form> (3,074)
Free Base

>  <CAS> (3,074)
869572-92-9

>  <URL> (3,074)
http://www.selleckchem.com/products/tecovirimat.html

$$$$

csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  2  0  0  0  0
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 13 20  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  2  0  0  0  0
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 22 23  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,075)
3080

>  <Formula> (3,075)
C27H31NO3

>  <MolWeight> (3,075)
417.53994

>  <Cat> (3,075)
S3449

>  <Name> (3,075)
GSK5182

>  <Synonyms> (3,075)
N/A

>  <Target> (3,075)
Estrogen/progestogen Receptor

>  <Form> (3,075)
Free Base

>  <CAS> (3,075)
877387-37-6

>  <URL> (3,075)
http://www.selleckchem.com/products/gsk5182.html

$$$$

csChFnd80/09292410502D

 19 22  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,076)
3081

>  <Formula> (3,076)
C14H13N3OS

>  <MolWeight> (3,076)
271.33752

>  <Cat> (3,076)
S0981

>  <Name> (3,076)
BD750

>  <Synonyms> (3,076)
N/A

>  <Target> (3,076)
JAK

>  <Form> (3,076)
Free Base

>  <CAS> (3,076)
892686-59-8

>  <URL> (3,076)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5799    9.0793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
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 15 18  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,077)
3082

>  <Formula> (3,077)
C16H19ClN2O

>  <MolWeight> (3,077)
290.78786

>  <Cat> (3,077)
S0839

>  <Name> (3,077)
ACP-105

>  <Synonyms> (3,077)
N/A

>  <Target> (3,077)
Androgen Receptor

>  <Form> (3,077)
Free Base

>  <CAS> (3,077)
899821-23-9

>  <URL> (3,077)
http://www.selleckchem.com/products/acp-105.html

$$$$

csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 16  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,078)
3083

>  <Formula> (3,078)
C17H19ClFN3O3

>  <MolWeight> (3,078)
367.8024632

>  <Cat> (3,078)
S5008

>  <Name> (3,078)
Ciprofloxacin hydrochloride

>  <Synonyms> (3,078)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (3,078)
Topoisomerase

>  <Form> (3,078)
Hydrochloride

>  <CAS> (3,078)
93107-08-5

>  <URL> (3,078)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/09292410502D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 16  2  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,079)
3084

>  <Formula> (3,079)
C18H20N2O2S

>  <MolWeight> (3,079)
328.4286

>  <Cat> (3,079)
S1997

>  <Name> (3,079)
Liranaftate

>  <Synonyms> (3,079)
M-732

>  <Target> (3,079)
Anti-infection

>  <Form> (3,079)
Free Base

>  <CAS> (3,079)
88678-31-3

>  <URL> (3,079)
http://www.selleckchem.com/products/liranaftate.html

$$$$

csChFnd80/09292410502D

 39 40  0  0  0  0  0  0  0  0999 V2000
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    8.4270    7.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599    6.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0176    7.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   10.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,080)
3085

>  <Formula> (3,080)
C18H16N8Na2O7S3

>  <MolWeight> (3,080)
598.54358

>  <Cat> (3,080)
S5644

>  <Name> (3,080)
Ceftriaxone Sodium

>  <Synonyms> (3,080)
N/A

>  <Target> (3,080)
Anti-infection

>  <Form> (3,080)
Sodium

>  <CAS> (3,080)
74578-69-1

>  <URL> (3,080)
http://www.selleckchem.com/products/ceftriaxone-sodium.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,081)
3086

>  <Formula> (3,081)
C20H23N

>  <MolWeight> (3,081)
277.40332

>  <Cat> (3,081)
S5947

>  <Name> (3,081)
Amitriptyline

>  <Synonyms> (3,081)
MK-230, N-750, Ro41575

>  <Target> (3,081)
Serotonin Transporter

>  <Form> (3,081)
Free Base

>  <CAS> (3,081)
50-48-6

>  <URL> (3,081)
http://www.selleckchem.com/products/amitriptyline.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,082)
3087

>  <Formula> (3,082)
C27H35N6O8P

>  <MolWeight> (3,082)
602.575961

>  <Cat> (3,082)
S8932

>  <Name> (3,082)
Remdesivir (GS-5734)

>  <Synonyms> (3,082)
N/A

>  <Target> (3,082)
Anti-infection

>  <Form> (3,082)
Free Base

>  <CAS> (3,082)
1809249-37-3

>  <URL> (3,082)
http://www.selleckchem.com/products/remdesivir.html

$$$$

csChFnd80/09292410502D

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 11  2  1  0  0  0  0
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 23  8  1  0  0  0  0
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 14  3  1  0  0  0  0
 25  5  1  0  0  0  0
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 13  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,083)
3088

>  <Formula> (3,083)
C22H28Cl2O4

>  <MolWeight> (3,083)
427.36132

>  <Cat> (3,083)
E0001

>  <Name> (3,083)
DCPIB

>  <Synonyms> (3,083)
N/A

>  <Target> (3,083)
Potassium Channel

>  <Form> (3,083)
Free Base

>  <CAS> (3,083)
82749-70-0

>  <URL> (3,083)
http://www.selleckchem.com/products/dcpib.html

$$$$

csChFnd80/09292410502D

 40 42  0  0  0  0  0  0  0  0999 V2000
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    9.6995    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    6.0623    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  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  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 14 15  2  0  0  0  0
 14 19  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
 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
 27 28  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
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,084)
3089

>  <Formula> (3,084)
C36H42BrO2P

>  <MolWeight> (3,084)
617.595241

>  <Cat> (3,084)
S9729

>  <Name> (3,084)
Visomitin (SKQ1)

>  <Synonyms> (3,084)
N/A

>  <Target> (3,084)
Others

>  <Form> (3,084)
Free Base

>  <CAS> (3,084)
934826-68-3

>  <URL> (3,084)
http://www.selleckchem.com/products/visomitin-skq1.html

$$$$

csChFnd80/09292410502D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    6.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.3818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.7818    0.0000 C   0  0  1  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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  2  0  0  0  0
  1 12  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,085)
3090

>  <Formula> (3,085)
C9H20N4O7

>  <MolWeight> (3,085)
296.2777

>  <Cat> (3,085)
S9737

>  <Name> (3,085)
Nor-NOHA Dihydrochloride

>  <Synonyms> (3,085)
N¦Ø-Hydroxy-nor-L-Arginine Dihydrochloride, N-OMega-hydroxy-L-norarginine Dihydrochloride, N-Hydroxy-

>  <Target> (3,085)
Arginase

>  <Form> (3,085)
Dihydrochloride

>  <CAS> (3,085)
1140844-63-8

>  <URL> (3,085)
http://www.selleckchem.com/products/nor-noha-dihydrochloride.html

$$$$

csChFnd80/09292410502D

 36 41  0  0  0  0  0  0  0  0999 V2000
   12.7309    8.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4309    7.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5010    6.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221    6.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    5.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7972    6.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851    5.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3932    5.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    6.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6457    8.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0449    7.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    1.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322    1.2124    0.0000 C   0  0  1  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  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  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
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  2 11  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  2  0  0  0  0
 24 16  1  0  0  0  0
 22 17  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
 25 30  1  0  0  0  0
 23 25  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
 31 35  1  0  0  0  0
 33 36  1  6  0  0  0
 20 31  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,086)
3091

>  <Formula> (3,086)
C24H25N7O5

>  <MolWeight> (3,086)
491.4992

>  <Cat> (3,086)
S9779

>  <Name> (3,086)
Emavusertib (CA-4948)

>  <Synonyms> (3,086)
N/A

>  <Target> (3,086)
IRAK

>  <Form> (3,086)
Free Base

>  <CAS> (3,086)
1801344-14-8

>  <URL> (3,086)
http://www.selleckchem.com/products/ca-4948.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
   16.0611    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7611    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1611    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1611    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7611    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6660    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8587    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2893    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5421    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,087)
3092

>  <Formula> (3,087)
C25H20N6O3

>  <MolWeight> (3,087)
452.4647

>  <Cat> (3,087)
S9780

>  <Name> (3,087)
JH-X-119-01

>  <Synonyms> (3,087)
N/A

>  <Target> (3,087)
IRAK

>  <Form> (3,087)
Free Base

>  <CAS> (3,087)
2227368-54-7

>  <URL> (3,087)
http://www.selleckchem.com/products/jh-x-119-01.html

$$$$

csChFnd80/09292410502D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    5.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    3.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8359    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5505    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8820    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  3  0  0  0  0
 11 12  1  0  0  0  0
 12 14  3  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,088)
3093

>  <Formula> (3,088)
C13H10O

>  <MolWeight> (3,088)
182.2179

>  <Cat> (3,088)
E0008

>  <Name> (3,088)
Atractylodin

>  <Synonyms> (3,088)
Atractydin

>  <Target> (3,088)
Interleukins

>  <Form> (3,088)
Free Base

>  <CAS> (3,088)
55290-63-6

>  <URL> (3,088)
http://www.selleckchem.com/products/atractylodin.html

$$$$

csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9668    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    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
    5.5545    4.1462    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  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  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
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,089)
3094

>  <Formula> (3,089)
C9H10N2O

>  <MolWeight> (3,089)
162.1885

>  <Cat> (3,089)
E0012

>  <Name> (3,089)
1-EBIO

>  <Synonyms> (3,089)
1-Ethylbenzimidazolinone, 1-Ethyl-2-benzimidazolinone

>  <Target> (3,089)
Potassium Channel

>  <Form> (3,089)
Free Base

>  <CAS> (3,089)
10045-45-1

>  <URL> (3,089)
http://www.selleckchem.com/products/1-ebio.html

$$$$

csChFnd80/09292410502D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2123    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9784    4.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1704    7.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    7.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8414    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    8.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    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  1  6  0  0  0
  4  6  1  1  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0  0
 17 18  1  1  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  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 17 25  1  0  0  0  0
 25 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  1 34  2  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,090)
3095

>  <Formula> (3,090)
C30H48O

>  <MolWeight> (3,090)
424.70152

>  <Cat> (3,090)
E0020

>  <Name> (3,090)
Lupenone

>  <Synonyms> (3,090)
Lup-20(29)-en-3-one, lupeone

>  <Target> (3,090)
Immunology & Inflammation related

>  <Form> (3,090)
Free Base

>  <CAS> (3,090)
1617-70-5

>  <URL> (3,090)
http://www.selleckchem.com/products/lupenone.html

$$$$

csChFnd80/09292410502D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839   11.5826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850   12.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3564   13.4722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3502   11.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6997   13.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   10.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   11.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4710   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   10.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1945   12.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116   12.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3012    9.4725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
3096

>  <Formula> (3,091)
C44H70O16

>  <MolWeight> (3,091)
855.017

>  <Cat> (3,091)
E0022

>  <Name> (3,091)
Ophiopogonin D

>  <Synonyms> (3,091)
OJV-VI, Deacetylophiopogonin C

>  <Target> (3,091)
AMPK

>  <Form> (3,091)
Free Base

>  <CAS> (3,091)
945619-74-9

>  <URL> (3,091)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/09292410502D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6392    2.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,092)
3097

>  <Formula> (3,092)
C7H9NO

>  <MolWeight> (3,092)
123.15246

>  <Cat> (3,092)
E0025

>  <Name> (3,092)
2-Hydroxybenzylamine

>  <Synonyms> (3,092)
2-(Aminomethyl)phenol, 2-HOBA,  NSC 127870

>  <Target> (3,092)
Immunology & Inflammation related

>  <Form> (3,092)
Free Base

>  <CAS> (3,092)
932-30-9

>  <URL> (3,092)
http://www.selleckchem.com/products/2-hydroxybenzylamine.html

$$$$

csChFnd80/09292410502D

 14 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,093)
3098

>  <Formula> (3,093)
C8H4Cl2N2O2

>  <MolWeight> (3,093)
231.03556

>  <Cat> (3,093)
E0030

>  <Name> (3,093)
NS309

>  <Synonyms> (3,093)
N/A

>  <Target> (3,093)
Potassium Channel

>  <Form> (3,093)
Free Base

>  <CAS> (3,093)
18711-16-5

>  <URL> (3,093)
http://www.selleckchem.com/products/ns309.html

$$$$

csChFnd80/09292410502D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,094)
3099

>  <Formula> (3,094)
C21H29ClN2O4S

>  <MolWeight> (3,094)
440.98396

>  <Cat> (3,094)
S0087

>  <Name> (3,094)
JNJ 303

>  <Synonyms> (3,094)
N/A

>  <Target> (3,094)
Potassium Channel

>  <Form> (3,094)
Free Base

>  <CAS> (3,094)
878489-28-2

>  <URL> (3,094)
http://www.selleckchem.com/products/jnj-303.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,095)
3100

>  <Formula> (3,095)
C16H24N2O4

>  <MolWeight> (3,095)
308.37276

>  <Cat> (3,095)
S0292

>  <Name> (3,095)
MSX-127

>  <Synonyms> (3,095)
NSC23026

>  <Target> (3,095)
CXCR

>  <Form> (3,095)
Free Base

>  <CAS> (3,095)
6616-56-4

>  <URL> (3,095)
http://www.selleckchem.com/products/msx-127.html

$$$$

csChFnd80/09292410502D

 40 46  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,096)
3101

>  <Formula> (3,096)
C36H26N4

>  <MolWeight> (3,096)
514.61844

>  <Cat> (3,096)
S0293

>  <Name> (3,096)
MSX-130

>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
CXCR

>  <Form> (3,096)
Free Base

>  <CAS> (3,096)
4051-59-6

>  <URL> (3,096)
http://www.selleckchem.com/products/msx-130.html

$$$$

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Interleukins

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>  <CAS> (3,097)
2016795-77-8

>  <URL> (3,097)
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csChFnd80/09292410502D

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M  END
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>  <Formula> (3,098)
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254.2375

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SKI-V

>  <Synonyms> (3,098)
N/A

>  <Target> (3,098)
SPHK

>  <Form> (3,098)
Free Base

>  <CAS> (3,098)
24418-86-8

>  <URL> (3,098)
http://www.selleckchem.com/products/ski-v.html

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csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,099)
3104

>  <Formula> (3,099)
C16H14Cl2N2O4S

>  <MolWeight> (3,099)
401.26436

>  <Cat> (3,099)
S0855

>  <Name> (3,099)
TC-E 5003

>  <Synonyms> (3,099)
NSC 30176

>  <Target> (3,099)
PRMT

>  <Form> (3,099)
Free Base

>  <CAS> (3,099)
17328-16-4

>  <URL> (3,099)
http://www.selleckchem.com/products/tc-e-5003.html

$$$$

csChFnd80/09292410502D

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3105

>  <Formula> (3,100)
C26H22Cl2N2O

>  <MolWeight> (3,100)
449.37168

>  <Cat> (3,100)
S2967

>  <Name> (3,100)
XE991 dihydrochloride

>  <Synonyms> (3,100)
LS190926 dihydrochloride

>  <Target> (3,100)
Potassium Channel

>  <Form> (3,100)
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>  <CAS> (3,100)
122955-13-9

>  <URL> (3,100)
http://www.selleckchem.com/products/xe991-dihydrochloride.html

$$$$

csChFnd80/09292410502D

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>  <Formula> (3,101)
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>  <MolWeight> (3,101)
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>  <Cat> (3,101)
S3384

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>  <Synonyms> (3,101)
N/A

>  <Target> (3,101)
NF-¦ÊB

>  <Form> (3,101)
Free Base

>  <CAS> (3,101)
292168-90-2

>  <URL> (3,101)
http://www.selleckchem.com/products/it-603.html

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csChFnd80/09292410502D

 31 33  0  0  0  0  0  0  0  0999 V2000
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2086257-77-2

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JAK

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Free Base

>  <CAS> (3,103)
1198300-79-6

>  <URL> (3,103)
http://www.selleckchem.com/products/cerdulatinib.html

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1221412-23-2

>  <URL> (3,104)
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125079-83-6

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M  END
>  <Mol_ID> (3,106)
3111

>  <Formula> (3,106)
C13H18O2

>  <MolWeight> (3,106)
206.28082

>  <Cat> (3,106)
S5899

>  <Name> (3,106)
(R)-(-)-Ibuprofen

>  <Synonyms> (3,106)
(R)-Ibuprofen

>  <Target> (3,106)
NF-¦ÊB

>  <Form> (3,106)
Free Base

>  <CAS> (3,106)
51146-57-7

>  <URL> (3,106)
http://www.selleckchem.com/products/-r-ibuprofen.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,107)
3112

>  <Formula> (3,107)
C17H11Cl2N3O2

>  <MolWeight> (3,107)
360.19414

>  <Cat> (3,107)
S6085

>  <Name> (3,107)
KY19382 (A3051)

>  <Synonyms> (3,107)
N/A

>  <Target> (3,107)
GSK-3

>  <Form> (3,107)
Free Base

>  <CAS> (3,107)
2226664-93-1

>  <URL> (3,107)
http://www.selleckchem.com/products/ky19382-a3051.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,108)
3113

>  <Formula> (3,108)
C17H18ClN3

>  <MolWeight> (3,108)
299.79792

>  <Cat> (3,108)
S6174

>  <Name> (3,108)
NS8593?Hydrochloride

>  <Synonyms> (3,108)
N/A

>  <Target> (3,108)
Potassium Channel

>  <Form> (3,108)
Hydrochloride

>  <CAS> (3,108)
875755-24-1

>  <URL> (3,108)
http://www.selleckchem.com/products/ns8593-hydrochloride.html

$$$$

csChFnd80/09292410502D

 65 70  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,109)
3114

>  <Formula> (3,109)
C47H65N11O7

>  <MolWeight> (3,109)
896.0885

>  <Cat> (3,109)
S6239

>  <Name> (3,109)
PMX-53

>  <Synonyms> (3,109)
N/A

>  <Target> (3,109)
Immunology & Inflammation related

>  <Form> (3,109)
Free Base

>  <CAS> (3,109)
219639-75-5

>  <URL> (3,109)
http://www.selleckchem.com/products/pmx-53.html

$$$$

csChFnd80/09292410502D

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    6.6534    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    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
    9.0655    8.1580    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    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  6  0  0  0
  4 15  2  0  0  0  0
 12  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  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  1  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,110)
3115

>  <Formula> (3,110)
C12H16N6O4

>  <MolWeight> (3,110)
308.29324

>  <Cat> (3,110)
S6347

>  <Name> (3,110)
5'-N-Ethylcarboxamidoadenosine (NECA)

>  <Synonyms> (3,110)
5'-(N-Ethylcarboxamido)adenosine, Adenosine-5'N-ethylcarboxamide, 5'-Ethylcarboxamidoadenosine

>  <Target> (3,110)
Adenosine Receptor

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
35920-39-9

>  <URL> (3,110)
http://www.selleckchem.com/products/5-n-ethylcarboxamidoadenosine.html

$$$$

csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.1697    9.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    7.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   10.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697    8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697    8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   10.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    7.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    9.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5821    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  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
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,111)
3116

>  <Formula> (3,111)
C21H16N4O

>  <MolWeight> (3,111)
340.37794

>  <Cat> (3,111)
S6930

>  <Name> (3,111)
MK2 Inhibitor III

>  <Synonyms> (3,111)
MK2-IN-3

>  <Target> (3,111)
MAPKAPK2

>  <Form> (3,111)
Free Base

>  <CAS> (3,111)
724711-21-1

>  <URL> (3,111)
http://www.selleckchem.com/products/mk2-inhibitor-iii.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.1373    3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4160    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4268    5.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019    5.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0066    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    7.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    8.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    7.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592    6.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1373    2.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0407    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    5.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    7.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9406    7.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    6.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    5.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    9.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   10.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    8.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9419    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200    3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5650    2.2680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6242    3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8324    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9684    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
  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
 10 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
 16 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
 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
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  0  0  0  0
 12 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 12  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,112)
3117

>  <Formula> (3,112)
C26H26ClN3O4

>  <MolWeight> (3,112)
479.95534

>  <Cat> (3,112)
S7647

>  <Name> (3,112)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (3,112)
AL3810

>  <Target> (3,112)
VEGFR

>  <Form> (3,112)
Hydrochloride

>  <CAS> (3,112)
1058137-23-7

>  <URL> (3,112)
http://www.selleckchem.com/products/lucitanib.html

$$$$

csChFnd80/09292410502D

 17 15  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
 11  6  1  1  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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
 11 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,113)
3118

>  <Formula> (3,113)
C9H20N4O4

>  <MolWeight> (3,113)
248.2795

>  <Cat> (3,113)
S7920

>  <Name> (3,113)
L-NMMA acetate

>  <Synonyms> (3,113)
Tilarginine Acetate, Methylarginine acetate, NG-Monomethyl-L-arginine acetate,  L-NG-monomethyl Argin

>  <Target> (3,113)
NOS

>  <Form> (3,113)
Acetate

>  <CAS> (3,113)
53308-83-1

>  <URL> (3,113)
http://www.selleckchem.com/products/l-nmma-acetate.html

$$$$

csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
   13.4266    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5768    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3643    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2140    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    6.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  6  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 10  3  1  1  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 25  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  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
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,114)
3119

>  <Formula> (3,114)
C19H23N5O

>  <MolWeight> (3,114)
337.41882

>  <Cat> (3,114)
S0008

>  <Name> (3,114)
IRAK4-IN-1

>  <Synonyms> (3,114)
Compound 23

>  <Target> (3,114)
IRAK

>  <Form> (3,114)
Free Base

>  <CAS> (3,114)
1820787-94-7

>  <URL> (3,114)
http://www.selleckchem.com/products/irak4-in-1.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.0355    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    7.5694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0355    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2481    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
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 16 17  2  0  0  0  0
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 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,115)
3120

>  <Formula> (3,115)
C23H25N3O4S2

>  <MolWeight> (3,115)
471.5923

>  <Cat> (3,115)
S0050

>  <Name> (3,115)
ML277

>  <Synonyms> (3,115)
CID-53347902

>  <Target> (3,115)
Potassium Channel

>  <Form> (3,115)
Free Base

>  <CAS> (3,115)
1401242-74-7

>  <URL> (3,115)
http://www.selleckchem.com/products/ml277.html

$$$$

csChFnd80/09292410502D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.1843    2.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0940    2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5045    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5574    4.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0234    4.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6834    2.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,116)
3121

>  <Formula> (3,116)
C22H28FNa2O8P

>  <MolWeight> (3,116)
516.4046242

>  <Cat> (3,116)
E0174

>  <Name> (3,116)
Betamethasone sodium phosphate

>  <Synonyms> (3,116)
Betamethasone 21-Phosphate Disodium Salt

>  <Target> (3,116)
Immunology & Inflammation related

>  <Form> (3,116)
Sodium phosphate

>  <CAS> (3,116)
151-73-5

>  <URL> (3,116)
http://www.selleckchem.com/products/betamethasone-sodium-phosphate.html

$$$$

csChFnd80/09292410502D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    7.2210    2.9887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0199    2.2452    0.0000 C   0  0  1  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> (3,117)
3122

>  <Formula> (3,117)
C25H33NaO8

>  <MolWeight> (3,117)
484.51449

>  <Cat> (3,117)
E0177

>  <Name> (3,117)
Hydrocortisone sodium succinate

>  <Synonyms> (3,117)
Hydrocortisone 21-hemisuccinate sodium salt

>  <Target> (3,117)
Interleukins

>  <Form> (3,117)
Sodium succinate

>  <CAS> (3,117)
125-04-2

>  <URL> (3,117)
http://www.selleckchem.com/products/hydrocortisone-sodium-succinate.html

$$$$

csChFnd80/09292410502D

 37 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,118)
3123

>  <Formula> (3,118)
C25H33Cl4N3O5

>  <MolWeight> (3,118)
597.35862

>  <Cat> (3,118)
E0314

>  <Name> (3,118)
JTE-607 Dihydrochloride

>  <Synonyms> (3,118)
N/A

>  <Target> (3,118)
TNF-alpha

>  <Form> (3,118)
Dihydrochloride

>  <CAS> (3,118)
188791-09-5

>  <URL> (3,118)
http://www.selleckchem.com/products/jte-607-dihydrochloride.html

$$$$

csChFnd80/09292410502D

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 25 29  1  0  0  0  0
 22 23  1  0  0  0  0
 10 22  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,119)
3124

>  <Formula> (3,119)
C29H35ClFN7O3

>  <MolWeight> (3,119)
584.0847032

>  <Cat> (3,119)
E0368

>  <Name> (3,119)
DZD9008

>  <Synonyms> (3,119)
N/A

>  <Target> (3,119)
EGFR

>  <Form> (3,119)
Free Base

>  <CAS> (3,119)
2370013-49-1

>  <URL> (3,119)
http://www.selleckchem.com/products/dzd9008.html

$$$$

csChFnd80/09292410502D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,120)
3125

>  <Formula> (3,120)
C20H16

>  <MolWeight> (3,120)
256.34104

>  <Cat> (3,120)
E1022

>  <Name> (3,120)
7,12-Dimethylbenz[a]anthracene (DMBA)

>  <Synonyms> (3,120)
N/A

>  <Target> (3,120)
Others

>  <Form> (3,120)
Free Base

>  <CAS> (3,120)
57-97-6

>  <URL> (3,120)
http://www.selleckchem.com/products/7-12-dimethylbenz-a-anthracene-dmba.html

$$$$

csChFnd80/09292410502D

 43 39  0  0  0  0  0  0  0  0999 V2000
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 22 14  1  6  0  0  0
 15 23  1  0  0  0  0
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 29 17  1  6  0  0  0
 39 18  1  6  0  0  0
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 30 38  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
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 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
3126

>  <Formula> (3,121)
C25H45N5O13

>  <MolWeight> (3,121)
623.6505

>  <Cat> (3,121)
P1104

>  <Name> (3,121)
Glatiramer acetate

>  <Synonyms> (3,121)
N/A

>  <Target> (3,121)
Immunology & Inflammation related

>  <Form> (3,121)
Acetate

>  <CAS> (3,121)
147245-92-9

>  <URL> (3,121)
http://www.selleckchem.com/products/glatiramer-acetate.html

$$$$

csChFnd80/09292410502D

  1  0  0  0  0  0  0  0  0  0999 V2000
  236.7750 -169.8500    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No Structure
M  END
>  <Mol_ID> (3,122)
3127

>  <Formula> (3,122)
R

>  <Cat> (3,122)
P1209

>  <Name> (3,122)
TLQP-21 TFA

>  <Synonyms> (3,122)
TLQP-21 Trifluoroacetate

>  <Target> (3,122)
Complement System

>  <Form> (3,122)
Trifluoroacetate salt

>  <URL> (3,122)
http://www.selleckchem.com/products/tlqp-21-tfa.html

$$$$

csChFnd80/09292410502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,123)
3128

>  <Formula> (3,123)
C25H29N7O2

>  <MolWeight> (3,123)
459.54346

>  <Cat> (3,123)
S0726

>  <Name> (3,123)
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>  <Synonyms> (3,123)
N/A

>  <Target> (3,123)
ERK

>  <Form> (3,123)
Free Base

>  <CAS> (3,123)
1234479-76-5

>  <URL> (3,123)
http://www.selleckchem.com/products/xmd-8-85.html

$$$$

csChFnd80/09292410502D

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 13  4  1  6  0  0  0
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3129

>  <Formula> (3,124)
C17H27NO9

>  <MolWeight> (3,124)
389.39758

>  <Cat> (3,124)
S0822

>  <Name> (3,124)
TLR4-IN-C34

>  <Synonyms> (3,124)
TLR4-C34, C34, TLR4-C34-IN

>  <Target> (3,124)
TLR

>  <Form> (3,124)
Free Base

>  <CAS> (3,124)
40592-88-9

>  <URL> (3,124)
http://www.selleckchem.com/products/tlr4-in-c34.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,125)
3130

>  <Formula> (3,125)
C18H22N2

>  <MolWeight> (3,125)
266.38068

>  <Cat> (3,125)
S0897

>  <Name> (3,125)
Cyclizine

>  <Synonyms> (3,125)
N/A

>  <Target> (3,125)
Histamine Receptor

>  <Form> (3,125)
Free Base

>  <CAS> (3,125)
82-92-8

>  <URL> (3,125)
http://www.selleckchem.com/products/cyclizine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,126)
3131

>  <Formula> (3,126)
C21H21F3N2O2

>  <MolWeight> (3,126)
390.3988496

>  <Cat> (3,126)
S3383

>  <Name> (3,126)
RS102895

>  <Synonyms> (3,126)
N/A

>  <Target> (3,126)
CCR

>  <Form> (3,126)
Free Base

>  <CAS> (3,126)
300815-41-2

>  <URL> (3,126)
http://www.selleckchem.com/products/rs102895.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,127)
3132

>  <Formula> (3,127)
C21H22N4O4

>  <MolWeight> (3,127)
394.42378

>  <Cat> (3,127)
S5989

>  <Name> (3,127)
SKI-178

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
SPHK

>  <Form> (3,127)
Free Base

>  <CAS> (3,127)
1259484-97-3

>  <URL> (3,127)
http://www.selleckchem.com/products/ski-178.html

$$$$

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M  END
>  <Mol_ID> (3,128)
3133

>  <Formula> (3,128)
C26H36N6O2

>  <MolWeight> (3,128)
464.60304

>  <Cat> (3,128)
S6386

>  <Name> (3,128)
MRT67307

>  <Synonyms> (3,128)
IKK¦Å/TBK1 Inhibitor II

>  <Target> (3,128)
TBK1

>  <Form> (3,128)
Free Base

>  <CAS> (3,128)
1190378-57-4

>  <URL> (3,128)
http://www.selleckchem.com/products/mrt67307.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,129)
3134

>  <Formula> (3,129)
C27H23FN4O4S

>  <MolWeight> (3,129)
518.5593232

>  <Cat> (3,129)
S6764

>  <Name> (3,129)
Pamufetinib (TAS-115)

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
VEGFR

>  <Form> (3,129)
Free Base

>  <CAS> (3,129)
1190836-34-0

>  <URL> (3,129)
http://www.selleckchem.com/products/tas-115.html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,130)
3135

>  <Formula> (3,130)
C21H28O2

>  <MolWeight> (3,130)
312.44582

>  <Cat> (3,130)
S6812

>  <Name> (3,130)
Z-Guggulsterone

>  <Synonyms> (3,130)
(Z)-Guggulsterone

>  <Target> (3,130)
Immunology & Inflammation related

>  <Form> (3,130)
Free Base

>  <CAS> (3,130)
39025-23-5

>  <URL> (3,130)
http://www.selleckchem.com/products/z-guggulsterone.html

$$$$

csChFnd80/09292410502D

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cGAS

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2378173-15-8

>  <URL> (3,132)
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349.38976

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S9899

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N/A

>  <Target> (3,133)
NLRP3

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>  <CAS> (3,133)
2242952-69-6

>  <URL> (3,133)
http://www.selleckchem.com/products/bms-986299.html

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STAT

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>  <CAS> (3,134)
106740-09-4

>  <URL> (3,134)
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DHC

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Nrf2

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31721-94-5

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>  <Mol_ID> (3,136)
3141

>  <Formula> (3,136)
C27H27N5O3

>  <MolWeight> (3,136)
469.53498

>  <Cat> (3,136)
E0050

>  <Name> (3,136)
Seralutinib (GB002)

>  <Synonyms> (3,136)
PK10571

>  <Target> (3,136)
PDGFR

>  <Form> (3,136)
Free Base

>  <CAS> (3,136)
1619931-27-9

>  <URL> (3,136)
http://www.selleckchem.com/products/seralutinib-pk10571.html

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csChFnd80/09292410502D

 21 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,137)
3142

>  <Formula> (3,137)
C16H11N3O2

>  <MolWeight> (3,137)
277.27744

>  <Cat> (3,137)
E0072

>  <Name> (3,137)
Indirubin-3¡ä-oxime

>  <Synonyms> (3,137)
IDR3O, I3O

>  <Target> (3,137)
GSK-3

>  <Form> (3,137)
Free Base

>  <CAS> (3,137)
667463-82-3

>  <URL> (3,137)
http://www.selleckchem.com/products/indirubin-3-oxime.html

$$$$

csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,138)
3143

>  <Formula> (3,138)
C12H10FNO

>  <MolWeight> (3,138)
203.2123032

>  <Cat> (3,138)
E0084

>  <Name> (3,138)
Fluorofenidone

>  <Synonyms> (3,138)
AKF-PD

>  <Target> (3,138)
NADPH-oxidase

>  <Form> (3,138)
Free Base

>  <CAS> (3,138)
848353-85-5

>  <URL> (3,138)
http://www.selleckchem.com/products/fluorofenidone.html

$$$$

csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,139)
3144

>  <Formula> (3,139)
C21H18NO4+

>  <MolWeight> (3,139)
348.37192

>  <Cat> (3,139)
E0124

>  <Name> (3,139)
Chelerythrine

>  <Synonyms> (3,139)
Toddaline, Broussonpapyrine

>  <Target> (3,139)
PKC

>  <Form> (3,139)
Free Base

>  <CAS> (3,139)
34316-15-9

>  <URL> (3,139)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,140)
3145

>  <Formula> (3,140)
C15H16N2O4

>  <MolWeight> (3,140)
288.29854

>  <Cat> (3,140)
E0127

>  <Name> (3,140)
C-170

>  <Synonyms> (3,140)
N/A

>  <Target> (3,140)
STING

>  <Form> (3,140)
Free Base

>  <CAS> (3,140)
346691-38-1

>  <URL> (3,140)
http://www.selleckchem.com/products/c-170.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,141)
3146

>  <Formula> (3,141)
C17H20N2O4

>  <MolWeight> (3,141)
316.3517

>  <Cat> (3,141)
E0128

>  <Name> (3,141)
C-171

>  <Synonyms> (3,141)
N/A

>  <Target> (3,141)
STING

>  <Form> (3,141)
Free Base

>  <CAS> (3,141)
2244881-69-2

>  <URL> (3,141)
http://www.selleckchem.com/products/c-171.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,142)
3147

>  <Formula> (3,142)
C15H22N2O2

>  <MolWeight> (3,142)
262.34738

>  <Cat> (3,142)
E0129

>  <Name> (3,142)
Oxysophocarpine

>  <Synonyms> (3,142)
OSC

>  <Target> (3,142)
Nrf2

>  <Form> (3,142)
Free Base

>  <CAS> (3,142)
26904-64-3

>  <URL> (3,142)
http://www.selleckchem.com/products/oxysophocarpine.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,143)
3148

>  <Formula> (3,143)
C21H18O11

>  <MolWeight> (3,143)
446.36102

>  <Cat> (3,143)
E0130

>  <Name> (3,143)
Apigenin-7-O-glucuronide

>  <Synonyms> (3,143)
Apigenin-7-glucuronide

>  <Target> (3,143)
TNF-alpha

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
29741-09-1

>  <URL> (3,143)
http://www.selleckchem.com/products/apigenin-7-o-glucuronide.html

$$$$

csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,144)
3149

>  <Formula> (3,144)
C21H18O12

>  <MolWeight> (3,144)
462.36042

>  <Cat> (3,144)
E0131

>  <Name> (3,144)
Luteolin-7-O-glucuronide

>  <Synonyms> (3,144)
Luteolin 7-glucuronide

>  <Form> (3,144)
Free Base

>  <CAS> (3,144)
29741-10-4

>  <URL> (3,144)
http://www.selleckchem.com/products/luteolin-7-o-glucuronide.html

$$$$

csChFnd80/09292410502D

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3150

>  <Formula> (3,145)
C27H29ClN2O4S2

>  <MolWeight> (3,145)
545.11316

>  <Cat> (3,145)
E0138

>  <Name> (3,145)
YQ128

>  <Synonyms> (3,145)
N/A

>  <Target> (3,145)
NLRP3

>  <Form> (3,145)
Free Base

>  <CAS> (3,145)
2454246-18-3

>  <URL> (3,145)
http://www.selleckchem.com/products/yq128.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,146)
3151

>  <Formula> (3,146)
C14H10N2O3S

>  <MolWeight> (3,146)
286.3058

>  <Cat> (3,146)
E0143

>  <Name> (3,146)
ITE

>  <Synonyms> (3,146)
2-(1¡äH-indole-3¡ä-carbonyl)-thiazole-4-carboxylic acid methyl ester

>  <Target> (3,146)
AhR

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
448906-42-1

>  <URL> (3,146)
http://www.selleckchem.com/products/ite.html

$$$$

csChFnd80/09292410502D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 15  3  1  1  0  0  0
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M  END
>  <Mol_ID> (3,147)
3152

>  <Formula> (3,147)
C20H32ClNO4

>  <MolWeight> (3,147)
385.92538

>  <Cat> (3,147)
E0144

>  <Name> (3,147)
Vernakalant (RSD1235) Hydrochloride

>  <Synonyms> (3,147)
MK-6621

>  <Target> (3,147)
Potassium Channel

>  <Form> (3,147)
Hydrochloride

>  <CAS> (3,147)
748810-28-8

>  <URL> (3,147)
http://www.selleckchem.com/products/vernakalant-rsd1235-hydrochloride.html

$$$$

csChFnd80/09292410502D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,148)
3153

>  <Formula> (3,148)
C12H20O2

>  <MolWeight> (3,148)
196.286

>  <Cat> (3,148)
E0148

>  <Name> (3,148)
Linalyl Acetate

>  <Synonyms> (3,148)
Bergamiol, Bergamol, Linalool acetate

>  <Target> (3,148)
Immunology & Inflammation related

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
115-95-7

>  <URL> (3,148)
http://www.selleckchem.com/products/linalyl-acetate.html

$$$$

csChFnd80/09292410502D

 36 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,149)
3154

>  <Formula> (3,149)
C29H33ClN6

>  <MolWeight> (3,149)
501.06552

>  <Cat> (3,149)
S9892

>  <Name> (3,149)
HM43239

>  <Synonyms> (3,149)
N/A

>  <Target> (3,149)
FLT3

>  <Form> (3,149)
free base

>  <CAS> (3,149)
2569527-64-4

>  <URL> (3,149)
http://www.selleckchem.com/products/hm43239.html

$$$$

csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,150)
3155

>  <Formula> (3,150)
C16H21IN2O2

>  <MolWeight> (3,150)
400.25461

>  <Cat> (3,150)
S9937

>  <Name> (3,150)
CU-CPD107

>  <Target> (3,150)
TLR

>  <Form> (3,150)
free base

>  <CAS> (3,150)
2573912-32-8

>  <URL> (3,150)
http://www.selleckchem.com/products/cu-cpd107.html

$$$$

csChFnd80/09292410502D

 25 28  0  0  0  0  0  0  0  0999 V2000
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3156

>  <Formula> (3,151)
C17H16Cl2N4O2

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379.24054

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S9945

>  <Name> (3,151)
G140

>  <Form> (3,151)
free base

>  <CAS> (3,151)
2369751-07-3

>  <URL> (3,151)
http://www.selleckchem.com/products/g140.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,152)
3157

>  <Formula> (3,152)
C21H22N2O3

>  <MolWeight> (3,152)
350.41098

>  <Cat> (3,152)
S9963

>  <Name> (3,152)
paquinimod

>  <Synonyms> (3,152)
ABR 25757

>  <Target> (3,152)
SARS-CoV

>  <Form> (3,152)
free base

>  <CAS> (3,152)
248282-01-1

>  <URL> (3,152)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,153)
3158

>  <Formula> (3,153)
C12H7ClF2N2O

>  <MolWeight> (3,153)
268.6465864

>  <Cat> (3,153)
E0105

>  <Name> (3,153)
ICA-27243

>  <Synonyms> (3,153)
N/A

>  <Target> (3,153)
Others

>  <Form> (3,153)
free base

>  <CAS> (3,153)
325457-89-4

>  <URL> (3,153)
http://www.selleckchem.com/products/ica-27243.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,154)
3159

>  <Formula> (3,154)
C38H50N2O9

>  <MolWeight> (3,154)
678.8116

>  <Cat> (3,154)
E0192

>  <Name> (3,154)
Maropitant citrate

>  <Synonyms> (3,154)
N/A

>  <Target> (3,154)
Neurokinin Receptor

>  <Form> (3,154)
citrate monohydrate

>  <CAS> (3,154)
359875-09-5

>  <URL> (3,154)
http://www.selleckchem.com/products/maropitant-citrate.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,155)
3160

>  <Formula> (3,155)
C32H34Cl2O9

>  <MolWeight> (3,155)
633.51296

>  <Cat> (3,155)
E0193

>  <Name> (3,155)
Mometasone Furoate Hydrate

>  <Synonyms> (3,155)
SCH 32088 hydrate

>  <Target> (3,155)
Immunology & Inflamm

>  <Form> (3,155)
Monohydrate

>  <CAS> (3,155)
141646-00-6

>  <URL> (3,155)
http://www.selleckchem.com/products/mometasone-furoate-hydrate.html

$$$$

csChFnd80/09292410502D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  0  0  0  0
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 21  7  2  0  0  0  0
 18  8  2  0  0  0  0
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M  END
>  <Mol_ID> (3,156)
3161

>  <Formula> (3,156)
C20H19NO4

>  <MolWeight> (3,156)
337.36916

>  <Cat> (3,156)
E0211

>  <Name> (3,156)
Dihydroberberine

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
NF-¦ÊB

>  <Form> (3,156)
free base

>  <CAS> (3,156)
483-15-8

>  <URL> (3,156)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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A   25
E
M  END
>  <Mol_ID> (3,157)
3162

>  <Formula> (3,157)
C20H28O4R

>  <MolWeight> (3,157)
332.43392

>  <Cat> (3,157)
E0233

>  <Name> (3,157)
14-Deoxy-11,12-didehydroandrographolide

>  <Synonyms> (3,157)
deAND

>  <Target> (3,157)
Immunology & Inflamm

>  <Form> (3,157)
free base

>  <CAS> (3,157)
42895-58-9

>  <URL> (3,157)
http://www.selleckchem.com/products/14-deoxy-11-12-didehydroandrographolide.html

$$$$

csChFnd80/09292410502D

 11 10  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  6  0  0  0
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M  END
>  <Mol_ID> (3,158)
3163

>  <Formula> (3,158)
C6H12O5

>  <MolWeight> (3,158)
164.15648

>  <Cat> (3,158)
E0245

>  <Name> (3,158)
Rhamnose

>  <Target> (3,158)
Others

>  <Form> (3,158)
free base

>  <CAS> (3,158)
3615-41-6

>  <URL> (3,158)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,159)
3164

>  <Formula> (3,159)
C16H12F3NOS

>  <MolWeight> (3,159)
323.3327896

>  <Cat> (3,159)
S0090

>  <Name> (3,159)
NS6180

>  <Synonyms> (3,159)
N/A

>  <Target> (3,159)
Others

>  <Form> (3,159)
free base

>  <CAS> (3,159)
353262-04-1

>  <URL> (3,159)
http://www.selleckchem.com/products/ns6180.html

$$$$

csChFnd80/09292410502D

 34 37  0  0  0  0  0  0  0  0999 V2000
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752187-80-7

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62540-08-3

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M  END
>  <Mol_ID> (3,165)
3170

>  <Formula> (3,165)
C19H20FN5O

>  <MolWeight> (3,165)
353.3934032

>  <Cat> (3,165)
S0387

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SB 242235

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N/A

>  <Target> (3,165)
p38 MAPK

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free base

>  <CAS> (3,165)
193746-75-7

>  <URL> (3,165)
http://www.selleckchem.com/products/sb-242235.html

$$$$

csChFnd80/09292410502D

 12 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,166)
3171

>  <Formula> (3,166)
C9H8N2O

>  <MolWeight> (3,166)
160.17262

>  <Cat> (3,166)
S0388

>  <Name> (3,166)
SD169

>  <Synonyms> (3,166)
5-Carbamoylindole

>  <Target> (3,166)
Others

>  <Form> (3,166)
free base

>  <CAS> (3,166)
1670-87-7

>  <URL> (3,166)
http://www.selleckchem.com/products/sd169.html

$$$$

csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,167)
3172

>  <Formula> (3,167)
C16H10FN3O2

>  <MolWeight> (3,167)
295.2679032

>  <Cat> (3,167)
S0550

>  <Name> (3,167)
5'-Fluoroindirubinoxime

>  <Synonyms> (3,167)
5'-FIO, compound 13

>  <Target> (3,167)
FLT3

>  <Form> (3,167)
free base

>  <CAS> (3,167)
861214-33-7

>  <URL> (3,167)
http://www.selleckchem.com/products/5-fluoroindirubinoxime.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
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3173

>  <Formula> (3,168)
C17H13BrClF2IN2O2

>  <MolWeight> (3,168)
557.5555964

>  <Cat> (3,168)
S0739

>  <Name> (3,168)
PD184161

>  <Target> (3,168)
MEK

>  <Form> (3,168)
free base

>  <CAS> (3,168)
212631-67-9

>  <URL> (3,168)
http://www.selleckchem.com/products/pd184161.html

$$$$

csChFnd80/09292410502D

 26 28  0  0  0  0  0  0  0  0999 V2000
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3174

>  <Formula> (3,169)
C16H11ClF3N3O2S

>  <MolWeight> (3,169)
401.7906496

>  <Cat> (3,169)
S0762

>  <Name> (3,169)
SC 236

>  <Synonyms> (3,169)
N/A

>  <Target> (3,169)
Others

>  <Form> (3,169)
free base

>  <CAS> (3,169)
170569-86-5

>  <URL> (3,169)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,170)
3175

>  <Formula> (3,170)
C16H14N2O2

>  <MolWeight> (3,170)
266.29456

>  <Cat> (3,170)
S0763

>  <Name> (3,170)
Tyrphostin AG1433

>  <Synonyms> (3,170)
SU1433, AG1433

>  <Target> (3,170)
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>  <Form> (3,170)
free base

>  <CAS> (3,170)
168835-90-3

>  <URL> (3,170)
http://www.selleckchem.com/products/tyrphostin-ag1433.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,171)
3176

>  <Formula> (3,171)
C13H9ClFNO2

>  <MolWeight> (3,171)
265.6674632

>  <Cat> (3,171)
S0844

>  <Name> (3,171)
NDMC101

>  <Target> (3,171)
Others

>  <Form> (3,171)
free base

>  <CAS> (3,171)
1308631-40-4

>  <URL> (3,171)
http://www.selleckchem.com/products/ndmc101.html

$$$$

csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,172)
3177

>  <Formula> (3,172)
C23H28N2O4

>  <MolWeight> (3,172)
396.47942

>  <Cat> (3,172)
S0846

>  <Name> (3,172)
Euquinine

>  <Synonyms> (3,172)
N/A

>  <Target> (3,172)
Others

>  <Form> (3,172)
free base

>  <CAS> (3,172)
83-75-0

>  <URL> (3,172)
http://www.selleckchem.com/products/euquinine.html

$$$$

csChFnd80/09292410502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,173)
3178

>  <Formula> (3,173)
C24H28N8O2

>  <MolWeight> (3,173)
460.53152

>  <Cat> (3,173)
S0871

>  <Name> (3,173)
Gusacitinib (ASN-002)

>  <Synonyms> (3,173)
N/A

>  <Target> (3,173)
Syk

>  <Form> (3,173)
free base

>  <CAS> (3,173)
1425381-60-7

>  <URL> (3,173)
http://www.selleckchem.com/products/gusacitinib.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,174)
3179

>  <Formula> (3,174)
C11H8Cl2N2O2

>  <MolWeight> (3,174)
271.09942

>  <Cat> (3,174)
S3540

>  <Name> (3,174)
UTL-5g

>  <Synonyms> (3,174)
GBL-5g

>  <Target> (3,174)
Others

>  <Form> (3,174)
free base

>  <CAS> (3,174)
646530-37-2

>  <URL> (3,174)
http://www.selleckchem.com/products/utl-5g.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
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free base

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1009104-85-1

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>  <CAS> (3,176)
790186-68-4

>  <URL> (3,176)
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csChFnd80/09292410502D

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3182

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>  <Cat> (3,177)
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>  <Synonyms> (3,177)
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>  <Target> (3,177)
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>  <Form> (3,177)
free base

>  <CAS> (3,177)
333415-38-6

>  <URL> (3,177)
http://www.selleckchem.com/products/vu0071063.html

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>  <Formula> (3,178)
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>  <URL> (3,178)
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>  <Mol_ID> (3,179)
3184

>  <Formula> (3,179)
C25H20F3N5O2

>  <MolWeight> (3,179)
479.4538096

>  <Cat> (3,179)
E0340

>  <Name> (3,179)
CSF1R-IN-1

>  <Synonyms> (3,179)
N/A

>  <Target> (3,179)
Others

>  <Form> (3,179)
free base

>  <CAS> (3,179)
2095849-04-8

>  <URL> (3,179)
http://www.selleckchem.com/products/csf1r-in-1.html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,180)
3185

>  <Formula> (3,180)
C21H18O5

>  <MolWeight> (3,180)
350.36462

>  <Cat> (3,180)
E0378

>  <Name> (3,180)
PAP-1

>  <Synonyms> (3,180)
5-(4-Phenoxybutoxy)psoralen

>  <Target> (3,180)
Potassium Channel

>  <Form> (3,180)
free base

>  <CAS> (3,180)
870653-45-5

>  <URL> (3,180)
http://www.selleckchem.com/products/pap-1.html

$$$$

csChFnd80/09292410502D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,181)
3186

>  <Formula> (3,181)
C14H10N2O

>  <MolWeight> (3,181)
222.242

>  <Cat> (3,181)
E0381

>  <Name> (3,181)
(E/Z)-GSK-3¦Â inhibitor 1

>  <Synonyms> (3,181)
N/A

>  <Target> (3,181)
GSK-3

>  <Form> (3,181)
free base

>  <CAS> (3,181)
3367-88-2

>  <URL> (3,181)
http://www.selleckchem.com/products/e-z-gsk-3beta-inhibitor-1.html

$$$$

csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,182)
3187

>  <Formula> (3,182)
C22H21ClN2O4S

>  <MolWeight> (3,182)
444.93114

>  <Cat> (3,182)
E0395

>  <Name> (3,182)
Vercirnon

>  <Synonyms> (3,182)
GSK-1605786, CCX-282, Traficet-EN

>  <Target> (3,182)
CCR

>  <Form> (3,182)
free base

>  <CAS> (3,182)
698394-73-9

>  <URL> (3,182)
http://www.selleckchem.com/products/vercirnon.html

$$$$

csChFnd80/09292410502D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,183)
3188

>  <Formula> (3,183)
C13H7ClF2INO2

>  <MolWeight> (3,183)
409.5544564

>  <Cat> (3,183)
E0404

>  <Name> (3,183)
Zapnometinib (PD0184264)

>  <Synonyms> (3,183)
ATR-002

>  <Target> (3,183)
MEK

>  <Form> (3,183)
free base

>  <CAS> (3,183)
303175-44-2

>  <URL> (3,183)
http://www.selleckchem.com/products/zapnometinib-pd0184264.html

$$$$

csChFnd80/09292410502D

 22 25  0  0  0  0  0  0  0  0999 V2000
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219832-49-2

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3193

>  <Formula> (3,188)
C17H20O5S

>  <MolWeight> (3,188)
336.4027

>  <Cat> (3,188)
E0500

>  <Name> (3,188)
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>  <Synonyms> (3,188)
ML 1785713

>  <Target> (3,188)
COX

>  <Form> (3,188)
free base

>  <CAS> (3,188)
189954-96-9

>  <URL> (3,188)
http://www.selleckchem.com/products/firocoxib.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,189)
3194

>  <Formula> (3,189)
C20H15F2NO

>  <MolWeight> (3,189)
323.3360064

>  <Cat> (3,189)
E0501

>  <Name> (3,189)
Senicapoc (ICA-17043)

>  <Target> (3,189)
Potassium Channel

>  <Form> (3,189)
free base

>  <CAS> (3,189)
289656-45-7

>  <URL> (3,189)
http://www.selleckchem.com/products/senicapoc-ica-17043.html

$$$$

csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,190)
3195

>  <Formula> (3,190)
C19H28N4O6S2

>  <MolWeight> (3,190)
472.57882

>  <Cat> (3,190)
E0515

>  <Name> (3,190)
Cefatrizine

>  <Target> (3,190)
Others

>  <Form> (3,190)
free base

>  <CAS> (3,190)
51627-14-6

>  <URL> (3,190)
http://www.selleckchem.com/products/cefatrizine.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,191)
3196

>  <Formula> (3,191)
C16H12O5

>  <MolWeight> (3,191)
284.26348

>  <Cat> (3,191)
E0526

>  <Name> (3,191)
sappanone A

>  <Target> (3,191)
p38 MAPK

>  <Form> (3,191)
free base

>  <CAS> (3,191)
102067-84-5

>  <URL> (3,191)
http://www.selleckchem.com/products/sappanone-a.html

$$$$

csChFnd80/09292410502D

 38 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,192)
3197

>  <Formula> (3,192)
C27H36O8

>  <MolWeight> (3,192)
488.56994

>  <Cat> (3,192)
E0530

>  <Name> (3,192)
Prednicarbate

>  <Synonyms> (3,192)
Dermatop

>  <Target> (3,192)
Others

>  <Form> (3,192)
free base

>  <CAS> (3,192)
73771-04-7

>  <URL> (3,192)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.6793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    5.0373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.2793    5.0373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  2  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
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 18 15  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,193)
3198

>  <Formula> (3,193)
C14H10N4O3

>  <MolWeight> (3,193)
282.2542

>  <Cat> (3,193)
E0533

>  <Name> (3,193)
IRAK-4 protein kinase inhibitor 2

>  <Form> (3,193)
free base

>  <CAS> (3,193)
301675-24-1

>  <URL> (3,193)
http://www.selleckchem.com/products/irak-4-protein-kinase-inhibitor-2.html

$$$$

csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498   10.5002    0.0000 Br  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
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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
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,194)
3199

>  <Formula> (3,194)
C15H11BrN2O

>  <MolWeight> (3,194)
315.16464

>  <Cat> (3,194)
E0534

>  <Name> (3,194)
WAY-340935

>  <Synonyms> (3,194)
VEGFR2-IN-2

>  <Form> (3,194)
free base

>  <CAS> (3,194)
737818-56-3

>  <URL> (3,194)
http://www.selleckchem.com/products/way-340935.html

$$$$

csChFnd80/09292410502D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6993    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7397    4.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1702    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    4.1999    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
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
 15 13  1  1  0  0  0
  1 13  1  1  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (3,195)
3200

>  <Formula> (3,195)
C16H22O11

>  <MolWeight> (3,195)
390.33928

>  <Cat> (3,195)
E0671

>  <Name> (3,195)
Deacetylasperulosidic acid

>  <Target> (3,195)
Others

>  <Form> (3,195)
free base

>  <CAS> (3,195)
14259-55-3

>  <URL> (3,195)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/09292410502D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    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  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,196)
3201

>  <Formula> (3,196)
C6H4O4

>  <MolWeight> (3,196)
140.09356

>  <Cat> (3,196)
E0749

>  <Name> (3,196)
Coumalic acid

>  <Target> (3,196)
Anti-infection

>  <Form> (3,196)
free base

>  <CAS> (3,196)
500-05-0

>  <URL> (3,196)
http://www.selleckchem.com/products/coumalic-acid.html

$$$$

csChFnd80/09292410502D

 32 36  0  0  0  0  0  0  0  0999 V2000
    7.0197    5.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0578    6.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
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 15  9  1  0  0  0  0
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  6 28  1  1  0  0  0
 10 29  1  6  0  0  0
  9 30  1  6  0  0  0
  8 31  1  1  0  0  0
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M  END
>  <Mol_ID> (3,197)
3202

>  <Formula> (3,197)
C22H33NO4

>  <MolWeight> (3,197)
375.50172

>  <Cat> (3,197)
E0760

>  <Name> (3,197)
Neotuberostemonine

>  <Synonyms> (3,197)
NTS

>  <Target> (3,197)
Others

>  <Form> (3,197)
free base

>  <CAS> (3,197)
143120-46-1

>  <URL> (3,197)
http://www.selleckchem.com/products/neotuberostemonine.html

$$$$

csChFnd80/09292410502D

 16 17  0  0  0  0  0  0  0  0999 V2000
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$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    9.3598    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    3.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    3.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7883    9.3112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8597    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    6.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556    7.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  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
 20 23  1  0  0  0  0
 21 22  1  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
M  END
>  <Mol_ID> (3,204)
3209

>  <Formula> (3,204)
C21H17FN2NaO2

>  <MolWeight> (3,204)
371.3600532

>  <Cat> (3,204)
E0809

>  <Name> (3,204)
Timapiprant Sodium

>  <Synonyms> (3,204)
OC000459 sodium

>  <Target> (3,204)
Prostaglandin Recept

>  <Form> (3,204)
Sodium salt

>  <CAS> (3,204)
950688-14-9

>  <URL> (3,204)
http://www.selleckchem.com/products/timapiprant-sodium.html

$$$$

csChFnd80/09292410502D

 42 44  0  0  0  0  0  0  0  0999 V2000
   15.7615    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1896    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2529    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4896    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1203    4.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4049    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1514    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7971    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5437    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3666    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    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 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
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    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 N   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
    3.6372    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    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
   26.1865    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5816    2.9636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9768    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5816    4.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6667    2.3820    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  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 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  2  0  0  0  0
A   42
.
M  END
>  <Mol_ID> (3,205)
3210

>  <Formula> (3,205)
C29H34N6O4RS2

>  <MolWeight> (3,205)
594.74806

>  <Cat> (3,205)
E0814

>  <Name> (3,205)
Masitinib mesylate

>  <Synonyms> (3,205)
AB-1010 mesylate

>  <Target> (3,205)
c-Kit

>  <Form> (3,205)
Mesylate

>  <CAS> (3,205)
1048007-93-7

>  <URL> (3,205)
http://www.selleckchem.com/products/masitinib-mesylate .html

$$$$

csChFnd80/09292410502D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.8451    6.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8049   10.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    5.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    8.5216    4.7613    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
    7.1567    1.9271    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
    9.1290    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
    8.5216    2.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8150    9.4076    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
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  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,206)
3211

>  <Formula> (3,206)
C22H20N2O2

>  <MolWeight> (3,206)
344.4064

>  <Cat> (3,206)
E0820

>  <Name> (3,206)
OX02983

>  <Target> (3,206)
Anti-infection

>  <Form> (3,206)
free base

>  <URL> (3,206)
http://www.selleckchem.com/products/ox02983.html

$$$$

csChFnd80/09292410502D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   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
   13.3367    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,207)
3212

>  <Formula> (3,207)
C24H18ClFN4O2

>  <MolWeight> (3,207)
448.8767232

>  <Cat> (3,207)
E0822

>  <Name> (3,207)
AST-1306

>  <Synonyms> (3,207)
Allitinib

>  <Target> (3,207)
EGFR

>  <Form> (3,207)
free base

>  <CAS> (3,207)
897383-62-9

>  <URL> (3,207)
http://www.selleckchem.com/products/ast-1306.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.1242    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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    2.8000    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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.0000    0.0000 N   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
   13.3367    0.7000    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
   13.3367    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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    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    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 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
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,208)
3213

>  <Formula> (3,208)
C21H22ClFN4O3

>  <MolWeight> (3,208)
432.8757832

>  <Cat> (3,208)
E0833

>  <Name> (3,208)
O-Demethyl-Gefitinib

>  <Target> (3,208)
EGFR

>  <Form> (3,208)
free base

>  <CAS> (3,208)
847949-49-9

>  <URL> (3,208)
http://www.selleckchem.com/products/o-demethyl-gefitinib.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
   15.7615    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    5.5999    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
    9.6993    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 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 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 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
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,209)
3214

>  <Formula> (3,209)
C22H21F3N6O3S

>  <MolWeight> (3,209)
506.5007496

>  <Cat> (3,209)
E0835

>  <Name> (3,209)
CID-1517823

>  <Synonyms> (3,209)
ML328

>  <Target> (3,209)
Anti-infection

>  <Form> (3,209)
free base

>  <CAS> (3,209)
634175-34-1

>  <URL> (3,209)
http://www.selleckchem.com/products/cid-1517823.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9687    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.5327    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
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    7.1916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7075    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    7.1093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    2.3654    0.0000 Br  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
  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
  2 10  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 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  2  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
3215

>  <Formula> (3,210)
C15H8Br2ClNO2

>  <MolWeight> (3,210)
429.49052

>  <Cat> (3,210)
E0934

>  <Name> (3,210)
Raf inhibitor 2

>  <Form> (3,210)
free base

>  <CAS> (3,210)
220904-99-4

>  <URL> (3,210)
http://www.selleckchem.com/products/raf-inhibitor-2.html

$$$$

csChFnd80/09292410502D

837848  0  0  0  0  0  0  0  0999 V2000
   33.0023   46.5604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.0653   45.5199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.7455   11.7268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1149   11.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.6481    4.4863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.0177    4.1952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438   66.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4016   65.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8884   65.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1794   66.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513   64.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637   62.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5110   67.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   40.1433   12.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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844439-96-9

>  <URL> (3,211)
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439144-66-8

>  <URL> (3,213)
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>  <Form> (3,214)
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>  <CAS> (3,214)
1527495-76-6

>  <URL> (3,214)
http://www.selleckchem.com/products/rebamipide-mofetil.html

$$$$

csChFnd80/09292410502D

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C19H33NO3

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>  <Cat> (3,215)
E0956

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MP07-66

>  <Target> (3,215)
PP2A

>  <Form> (3,215)
free base

>  <CAS> (3,215)
1938056-90-6

>  <URL> (3,215)
http://www.selleckchem.com/products/mp07-66.html

$$$$

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>  <Mol_ID> (3,216)
3221

>  <Formula> (3,216)
C25H26Cl2N4O3S

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533.46994

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E1048

>  <Name> (3,216)
JR14a

>  <Form> (3,216)
free base

>  <CAS> (3,216)
2411440-41-8

>  <URL> (3,216)
http://www.selleckchem.com/products/jr14a.html

$$$$

csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (3,217)
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>  <Cat> (3,217)
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AFN-1252

>  <Synonyms> (3,217)
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>  <Target> (3,217)
Anti-infection

>  <Form> (3,217)
free base

>  <CAS> (3,217)
620175-39-5

>  <URL> (3,217)
http://www.selleckchem.com/products/afn-1252.html

$$$$

csChFnd80/09292410502D

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1239600-18-0

>  <URL> (3,218)
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$$$$

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    0.0000    1.4000    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
  1  4  1  0  0  0  0
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  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,219)
3224

>  <Formula> (3,219)
C7H10O4

>  <MolWeight> (3,219)
158.1519

>  <Cat> (3,219)
E1281

>  <Name> (3,219)
Dimethyl itaconate

>  <Form> (3,219)
free base

>  <CAS> (3,219)
617-52-7

>  <URL> (3,219)
http://www.selleckchem.com/products/dimethyl-itaconate.html

$$$$

csChFnd80/09292410502D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,220)
3225

>  <Formula> (3,220)
C18H20O4

>  <MolWeight> (3,220)
300.349

>  <Cat> (3,220)
E2203

>  <Name> (3,220)
DMU-212

>  <Form> (3,220)
free base

>  <CAS> (3,220)
134029-62-2

>  <URL> (3,220)
http://www.selleckchem.com/products/dmu-212.html

$$$$

csChFnd80/09292410502D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,221)
3226

>  <Formula> (3,221)
C5H3N5O2S3

>  <MolWeight> (3,221)
261.30462

>  <Cat> (3,221)
E2252

>  <Name> (3,221)
SU3327

>  <Form> (3,221)
free base

>  <CAS> (3,221)
40045-50-9

>  <URL> (3,221)
http://www.selleckchem.com/products/su3327.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
3227

>  <Formula> (3,222)
C15H13N3O6

>  <MolWeight> (3,222)
331.28022

>  <Cat> (3,222)
E2390

>  <Name> (3,222)
Thalidomide-5-NH2-CH2-COOH

>  <Form> (3,222)
free base

>  <CAS> (3,222)
2412056-27-8

>  <URL> (3,222)
http://www.selleckchem.com/products/thalidomide-5-nh2-ch2-cooh.html

$$$$

csChFnd80/09292410502D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 12  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,223)
3228

>  <Formula> (3,223)
C18H16FN3O2

>  <MolWeight> (3,223)
325.3369432

>  <Cat> (3,223)
E2393

>  <Name> (3,223)
JNJ-10198409

>  <Target> (3,223)
PDGFR

>  <Form> (3,223)
free base

>  <CAS> (3,223)
627518-40-5

>  <URL> (3,223)
http://www.selleckchem.com/products/jnj-10198409.html

$$$$
>  <Mol_ID> (3,224)
3229

>  <Cat> (3,224)
E2548

>  <Name> (3,224)
N-(p-Coumaroyl) Serotonin

>  <Synonyms> (3,224)
p-coumaroylserotonin

>  <Target> (3,224)
Others

>  <Form> (3,224)
free base

>  <CAS> (3,224)
68573-24-0

>  <URL> (3,224)
http://www.selleckchem.com/products/n--p-coumaroyl--serotonin.html

$$$$

csChFnd80/09292410502D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,225)
3230

>  <Formula> (3,225)
C16H12FN3S

>  <MolWeight> (3,225)
297.3499832

>  <Cat> (3,225)
E2630

>  <Name> (3,225)
SKF-86002

>  <Target> (3,225)
p38 MAPK

>  <Form> (3,225)
free base

>  <CAS> (3,225)
72873-74-6

>  <URL> (3,225)
http://www.selleckchem.com/products/skf-86002.html

$$$$

csChFnd80/09292410502D

 19 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,226)
3231

>  <Formula> (3,226)
C13H27ClN2O3

>  <MolWeight> (3,226)
294.81808

>  <Cat> (3,226)
E2634

>  <Name> (3,226)
H-Leu-Leu-OMe Hydrochloride

>  <Synonyms> (3,226)
H-LEU-LEU-OME HCL

>  <Form> (3,226)
hydrochloride

>  <CAS> (3,226)
6491-83-4

>  <URL> (3,226)
http://www.selleckchem.com/products/h-leu-leu-ome-hydrochloride.html

$$$$

csChFnd80/09292410502D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 10  1  1  0  0  0
M  END
>  <Mol_ID> (3,227)
3232

>  <Formula> (3,227)
C21H31N5O2

>  <MolWeight> (3,227)
385.50314

>  <Cat> (3,227)
E2647

>  <Name> (3,227)
AZ1495

>  <Form> (3,227)
free base

>  <CAS> (3,227)
2196204-23-4

>  <URL> (3,227)
http://www.selleckchem.com/products/az1495.html

$$$$

csChFnd80/09292410502D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,228)
3233

>  <Formula> (3,228)
C26H19ClN8

>  <MolWeight> (3,228)
478.93566

>  <Cat> (3,228)
E2651

>  <Name> (3,228)
Raf inhibitor 1

>  <Form> (3,228)
free base

>  <CAS> (3,228)
1093100-40-3

>  <URL> (3,228)
http://www.selleckchem.com/products/raf-inhibitor-1.html

$$$$

csChFnd80/09292410502D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,229)
3234

>  <Formula> (3,229)
C15H11NO3

>  <MolWeight> (3,229)
253.25274

>  <Cat> (3,229)
E2664

>  <Name> (3,229)
Cridanimod

>  <Form> (3,229)
free base

>  <CAS> (3,229)
38609-97-1

>  <URL> (3,229)
http://www.selleckchem.com/products/cridanimod.html

$$$$

csChFnd80/09292410502D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,230)
3235

>  <Formula> (3,230)
C17H15NO4

>  <MolWeight> (3,230)
297.3053

>  <Cat> (3,230)
E2682

>  <Name> (3,230)
RPI-1

>  <Target> (3,230)
JNK

>  <Form> (3,230)
free base

>  <CAS> (3,230)
269730-03-2

>  <URL> (3,230)
http://www.selleckchem.com/products/rpi-1.html

$$$$

csChFnd80/09292410502D

 21 17  0  0  0  0  0  0  0  0999 V2000
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    8.7573    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    2.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    4.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    7.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6118    8.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8194    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0303    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.2344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7848    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
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  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
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,231)
3236

>  <Formula> (3,231)
C12H20Cl4N4O

>  <MolWeight> (3,231)
378.1254

>  <Cat> (3,231)
E2690

>  <Name> (3,231)
3,3'-Diaminobenzidine tetrahydrochloride

>  <Synonyms> (3,231)
DAB

>  <Form> (3,231)
Tetrahydrochloride Monohydride

>  <CAS> (3,231)
868272-85-9

>  <URL> (3,231)
http://www.selleckchem.com/products/3-3--diaminobenzidine-tetrahydrochloride.html

$$$$

csChFnd80/09292410502D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.6993    1.4000    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    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
   12.1242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    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
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5999    0.0000 O   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
   15.7615    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9999    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
   16.9739    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.6999    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
   18.1863    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.0999    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
   19.3988    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    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  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
  6  9  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
 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
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,232)
3237

>  <Formula> (3,232)
C18H39O7P

>  <MolWeight> (3,232)
398.471821

>  <Cat> (3,232)
E2699

>  <Name> (3,232)
Tris(2-butoxyethyl) phosphate

>  <Synonyms> (3,232)
TBEP

>  <Form> (3,232)
free base

>  <CAS> (3,232)
78-51-3

>  <URL> (3,232)
http://www.selleckchem.com/products/tris-2-butoxyethyl-phosphate.html

$$$$

csChFnd80/09292410502D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.4388    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,233)
3238

>  <Formula> (3,233)
C14H14N2

>  <MolWeight> (3,233)
210.27436

>  <Cat> (3,233)
E2703

>  <Name> (3,233)
3-Amino-9-ethylcarbazole

>  <Synonyms> (3,233)
AEC

>  <Form> (3,233)
free base

>  <CAS> (3,233)
132-32-1

>  <URL> (3,233)
http://www.selleckchem.com/products/3-amino-9-ethylcarbazole.html

$$$$

csChFnd80/09292410502D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   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
    6.0622    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 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
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5087    3.1205    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    3.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252    3.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,234)
3239

>  <Formula> (3,234)
C12H21N6O4P

>  <MolWeight> (3,234)
344.306701

>  <Cat> (3,234)
E2812

>  <Name> (3,234)
Antimalarial agent 1

>  <Target> (3,234)
Anti-infection

>  <Form> (3,234)
Phosphate

>  <CAS> (3,234)
84176-65-8

>  <URL> (3,234)
http://www.selleckchem.com/products/antimalarial-agent-1.html

$$$$

csChFnd80/09292410502D

 60 60  0  0  0  0  0  0  0  0999 V2000
   23.0360    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6111    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1863    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8857    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6111    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0981    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9739    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8236    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5490    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3367    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    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
    9.6993    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8999    0.0000 N   0  0  0  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
    6.0621    4.2000    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
    9.6993    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8857    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2484    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6732    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 55  1  0  0  0  0
  3  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,235)
3240

>  <Formula> (3,235)
C35H55N9O16

>  <MolWeight> (3,235)
857.8619

>  <Cat> (3,235)
P1136

>  <Name> (3,235)
HIV Peptide T

>  <Synonyms> (3,235)
Peptide T

>  <Target> (3,235)
Others

>  <Form> (3,235)
Diacetate

>  <CAS> (3,235)
106362-33-8

>  <URL> (3,235)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,236)
3241

>  <Formula> (3,236)
C62H98N16O22

>  <MolWeight> (3,236)
1419.53552

>  <Cat> (3,236)
P1148

>  <Name> (3,236)
BPC157

>  <Synonyms> (3,236)
Bepecin,PL 14736

>  <Target> (3,236)
Others

>  <Form> (3,236)
free base

>  <CAS> (3,236)
137525-51-0

>  <URL> (3,236)
http://www.selleckchem.com/products/bpc157.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,237)
3242

>  <Formula> (3,237)
C16H19N3O5

>  <MolWeight> (3,237)
333.33916

>  <Cat> (3,237)
P1152

>  <Name> (3,237)
Oglufanide

>  <Synonyms> (3,237)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Form> (3,237)
free base

>  <CAS> (3,237)
38101-59-6

>  <URL> (3,237)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/09292410502D

 64 66  0  0  0  0  0  0  0  0999 V2000
   19.2485    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2485    5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4631    3.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    4.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5860    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    4.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8654    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7681    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2795    2.1921    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
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  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 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 10 11  1  0  0  0  0
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 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
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 35 41  2  0  0  0  0
 42 35  1  1  0  0  0
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 38 45  2  0  0  0  0
 42 46  1  0  0  0  0
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 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
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 48 53  2  0  0  0  0
 49 54  1  0  0  0  0
 49 55  2  0  0  0  0
 50 51  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  1  0  0  0
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 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (3,238)
3243

>  <Formula> (3,238)
C39H62N10O15

>  <MolWeight> (3,238)
910.96758

>  <Cat> (3,238)
P1161

>  <Name> (3,238)
Angstrom6

>  <Synonyms> (3,238)
A6 Peptide

>  <Form> (3,238)
free base

>  <CAS> (3,238)
220334-14-5

>  <URL> (3,238)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/09292410502D

 32 31  0  0  0  0  0  0  0  0999 V2000
    8.5406    2.8005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7535    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3277    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664    2.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1148    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793    2.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1032    6.9028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9019    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,239)
3244

>  <Formula> (3,239)
C21H42N6O5

>  <MolWeight> (3,239)
458.59538

>  <Cat> (3,239)
P1164

>  <Name> (3,239)
LSKL, Inhibitor of Thrombospondin (TSP-1)

>  <Form> (3,239)
free base

>  <CAS> (3,239)
283609-79-0

>  <URL> (3,239)
http://www.selleckchem.com/products/lskl--Inhibitor-of-thrombospondin--tsp-1--tfa-.html

$$$$
>  <Mol_ID> (3,240)
3245

>  <Cat> (3,240)
P1167

>  <Name> (3,240)
pm26TGF-¦Â1 peptide (TFA)

>  <Form> (3,240)
free base

>  <URL> (3,240)
http://www.selleckchem.com/products/pm26tgf-beta1-peptide--tfa-.html

$$$$

csChFnd80/09292410502D

109110  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,241)
3246

>  <Formula> (3,241)
C68H109N17O22S2

>  <MolWeight> (3,241)
1580.82376

>  <Cat> (3,241)
P1218

>  <Name> (3,241)
Disitertide(P144)

>  <Form> (3,241)
free base

>  <CAS> (3,241)
272105-42-7

>  <URL> (3,241)
http://www.selleckchem.com/products/disitertide.html

$$$$
>  <Mol_ID> (3,242)
3247

>  <Cat> (3,242)
E0525

>  <Name> (3,242)
Colistin

>  <Target> (3,242)
Anti-infection

>  <Form> (3,242)
free base

>  <CAS> (3,242)
1066-17-7

>  <URL> (3,242)
http://www.selleckchem.com/products/colistimethate.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,243)
3248

>  <Formula> (3,243)
C33H54N12O15

>  <MolWeight> (3,243)
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>  <Cat> (3,243)
P1137

>  <Name> (3,243)
Thymulin

>  <Synonyms> (3,243)
FTS

>  <Target> (3,243)
Others

>  <Form> (3,243)
free base

>  <CAS> (3,243)
63958-90-7

>  <URL> (3,243)
http://www.selleckchem.com/products/thymulin.html

$$$$

csChFnd80/09292410502D

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143152  1  0  0  0  0
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155154  1  1  0  0  0
154159  1  0  0  0  0
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160161  2  0  0  0  0
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156166  1  0  0  0  0
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163168  1  0  0  0  0
168169  1  0  0  0  0
168170  1  0  0  0  0
165171  1  0  0  0  0
M  END
>  <Mol_ID> (3,244)
3249

>  <Formula> (3,244)
C98H190N50O22S

>  <MolWeight> (3,244)
2452.944

>  <Cat> (3,244)
P1213

>  <Name> (3,244)
gp91ds-tat

>  <Target> (3,244)
NADPH-oxidase

>  <Form> (3,244)
free base

>  <URL> (3,244)
http://www.selleckchem.com/products/gp91ds-tat.html

$$$$

csChFnd80/09292410502D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.0040    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    2.1000    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    5.5999    0.0000 C   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
    8.2165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    6.2999    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    7.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6817    6.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    1.6673    0.0000 O   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
    5.8408    0.0000    0.0000 Cl  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  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
  5 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 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,245)
3250

>  <Formula> (3,245)
C19H14ClNO4

>  <MolWeight> (3,245)
355.77176

>  <Cat> (3,245)
E0831

>  <Name> (3,245)
Pseudocoptisine?chloride

>  <Synonyms> (3,245)
Isocoptisine chloride

>  <Target> (3,245)
AChR

>  <Form> (3,245)
Chloride

>  <CAS> (3,245)
30044-78-1

>  <URL> (3,245)
http://www.selleckchem.com/products/pseudocoptisine-chloride.html

$$$$

csChFnd80/09292410502D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.2099    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5061    2.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6348    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2099    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4224   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6075    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2153    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    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  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 23  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
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  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
 23 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
 26 28  1  0  0  0  0
 27 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  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,246)
3251

>  <Formula> (3,246)
C27H26Cl2N4O2

>  <MolWeight> (3,246)
509.42694

>  <Cat> (3,246)
E2407

>  <Name> (3,246)
MK2-IN-1 hydrochloride

>  <Target> (3,246)
MAPKAPK2

>  <Form> (3,246)
hydrochloride

>  <CAS> (3,246)
1314118-94-9

>  <URL> (3,246)
http://www.selleckchem.com/products/mk2-in-1-hydrochloride-.html

$$$$

csChFnd80/09292410502D

 26 30  0  0  0  0  0  0  0  0999 V2000
    9.8260    5.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    5.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8260    3.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6488    4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    5.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    4.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8572    3.3457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8572    1.9457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0695    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    3.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    4.7457    0.0000 H   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  2  0  0  0  0
  1  5  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
  8 13  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  9  1  0  0  0  0
 14 10  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 10 19  1  1  0  0  0
 16 19  1  1  0  0  0
 20 21  1  0  0  0  0
 15 20  1  6  0  0  0
  8 22  1  1  0  0  0
 15 23  1  1  0  0  0
 13 24  1  6  0  0  0
 16 25  1  0  0  0  0
  9 26  1  6  0  0  0
M  END
>  <Mol_ID> (3,247)
3252

>  <Formula> (3,247)
C20H28O3

>  <MolWeight> (3,247)
316.43452

>  <Cat> (3,247)
S0947

>  <Name> (3,247)
Cafestol

>  <Synonyms> (3,247)
N/A

>  <Target> (3,247)
PI3K

>  <Form> (3,247)
free base

>  <CAS> (3,247)
469-83-0

>  <URL> (3,247)
http://www.selleckchem.com/products/cafestol.html

$$$$

csChFnd80/09292410502D

 42 47  0  0  0  0  0  0  0  0999 V2000
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   10.3153    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    5.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935    8.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    6.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513   10.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    4.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9924    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226    3.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,248)
3253

>  <Formula> (3,248)
C30H26O12

>  <MolWeight> (3,248)
578.52024

>  <Cat> (3,248)
S3290

>  <Name> (3,248)
Procyanidin B2

>  <Synonyms> (3,248)
PCB2

>  <Target> (3,248)
PPAR

>  <Form> (3,248)
free base

>  <CAS> (3,248)
29106-49-8

>  <URL> (3,248)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,249)
3254

>  <Formula> (3,249)
C28H38O6

>  <MolWeight> (3,249)
470.59772

>  <Cat> (3,249)
S8587

>  <Name> (3,249)
Withaferin A

>  <Synonyms> (3,249)
WA, WFA

>  <Target> (3,249)
NF-¦ÊB

>  <Form> (3,249)
free base

>  <CAS> (3,249)
5119-48-2

>  <URL> (3,249)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

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M  END
>  <Mol_ID> (3,250)
3255

>  <Formula> (3,250)
C58H94O26

>  <MolWeight> (3,250)
1207.35136

>  <Cat> (3,250)
S9213

>  <Name> (3,250)
Jujuboside A

>  <Synonyms> (3,250)
N/A

>  <Target> (3,250)
Immunology & Inflamm

>  <Form> (3,250)
free base

>  <CAS> (3,250)
55466-04-1

>  <URL> (3,250)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,251)
3256

>  <Formula> (3,251)
C33H33N9O2

>  <MolWeight> (3,251)
587.67422

>  <Cat> (3,251)
S7101

>  <Name> (3,251)
SCH772984

>  <Synonyms> (3,251)
N/A

>  <Target> (3,251)
ERK

>  <Form> (3,251)
free base

>  <CAS> (3,251)
942183-80-4

>  <URL> (3,251)
http://www.selleckchem.com/products/sch772984.html

$$$$

csChFnd80/09292410502D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,252)
3257

>  <Formula> (3,252)
C22H27ClFN7O4S

>  <MolWeight> (3,252)
540.0106832

>  <Cat> (3,252)
S7108

>  <Name> (3,252)
Encorafenib (LGX818)

>  <Synonyms> (3,252)
N/A

>  <Target> (3,252)
Raf

>  <Form> (3,252)
free base

>  <CAS> (3,252)
1269440-17-6

>  <URL> (3,252)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,253)
3258

>  <Formula> (3,253)
C17H19F3N6O

>  <MolWeight> (3,253)
380.3675696

>  <Cat> (3,253)
S8162

>  <Name> (3,253)
Upadacitinib (ABT-494)

>  <Synonyms> (3,253)
N/A

>  <Target> (3,253)
JAK

>  <Form> (3,253)
free base

>  <CAS> (3,253)
1310726-60-3

>  <URL> (3,253)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/09292410502D

 42 47  0  0  0  0  0  0  0  0999 V2000
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 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (3,254)
3259

>  <Formula> (3,254)
C32H30F2N4O4

>  <MolWeight> (3,254)
572.6018064

>  <Cat> (3,254)
S8381

>  <Name> (3,254)
BMS-986142

>  <Synonyms> (3,254)
N/A

>  <Target> (3,254)
BTK

>  <Form> (3,254)
free base

>  <CAS> (3,254)
1643368-58-4

>  <URL> (3,254)
http://www.selleckchem.com/products/bms-986142.html

$$$$

csChFnd80/09292410502D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,255)
3260

>  <Formula> (3,255)
C26H27FN10

>  <MolWeight> (3,255)
498.5579832

>  <Cat> (3,255)
S8553

>  <Name> (3,255)
Avapritinib (BLU-285)

>  <Synonyms> (3,255)
N/A

>  <Target> (3,255)
PDGFR

>  <Form> (3,255)
free base

>  <CAS> (3,255)
1703793-34-3

>  <URL> (3,255)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25  7  1  1  0  0  0
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M  END
>  <Mol_ID> (3,256)
3261

>  <Formula> (3,256)
C20H23FN4O2

>  <MolWeight> (3,256)
370.4206232

>  <Cat> (3,256)
S8832

>  <Name> (3,256)
Branebrutinib (BMS-986195)

>  <Synonyms> (3,256)
N/A

>  <Target> (3,256)
BTK

>  <Form> (3,256)
free base

>  <CAS> (3,256)
1912445-55-6

>  <URL> (3,256)
http://www.selleckchem.com/products/branebrutinib.html

$$$$

csChFnd80/09292410502D

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free base

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2088323-16-2

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JAK

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free base

>  <CAS> (3,258)
1609392-27-9

>  <URL> (3,258)
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TLR

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1115270-63-7

>  <URL> (3,259)
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879487-87-3

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M  END
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>  <Cat> (3,261)
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>  <Form> (3,261)
Free base

>  <CAS> (3,261)
783348-36-7

>  <URL> (3,261)
http://www.selleckchem.com/products/mln120b.html

$$$$

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>  <Formula> (3,262)
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>  <MolWeight> (3,262)
478.4226896

>  <Cat> (3,262)
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>  <Name> (3,262)
Lifirafenib (BGB-283)

>  <Synonyms> (3,262)
Beigene-283

>  <Target> (3,262)
Raf

>  <Form> (3,262)
Free base

>  <CAS> (3,262)
1446090-79-4

>  <URL> (3,262)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

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>  <Formula> (3,263)
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>  <MolWeight> (3,263)
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>  <Cat> (3,263)
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>  <Name> (3,263)
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>  <Synonyms> (3,263)
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>  <Target> (3,263)
Nrf2

>  <Form> (3,263)
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>  <CAS> (3,263)
14907-98-3

>  <URL> (3,263)
http://www.selleckchem.com/products/brusatol.html

$$$$

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1616413-96-7

>  <URL> (3,269)
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EGFR

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2230821-27-7

>  <URL> (3,270)
http://www.selleckchem.com/products/gefitinib-based-protac-3.html

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932372-01-5

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TLR

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2249801-12-3

>  <URL> (3,273)
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161172-51-6

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M  END
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C21H18ClFN4O4

>  <MolWeight> (3,275)
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S0437

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SAR-20347

>  <Synonyms> (3,275)
N/A

>  <Target> (3,275)
JAK

>  <Form> (3,275)
Free base

>  <CAS> (3,275)
1450881-55-6

>  <URL> (3,275)
http://www.selleckchem.com/products/sar-20347.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,276)
3281

>  <Formula> (3,276)
C23H27FN4O4

>  <MolWeight> (3,276)
442.4832832

>  <Cat> (3,276)
S0504

>  <Name> (3,276)
SU14813

>  <Synonyms> (3,276)
SU 014813

>  <Target> (3,276)
VEGFR

>  <Form> (3,276)
Free base

>  <CAS> (3,276)
627908-92-3

>  <URL> (3,276)
http://www.selleckchem.com/products/su14813.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,277)
3282

>  <Formula> (3,277)
C26H23BrFN7O3

>  <MolWeight> (3,277)
580.4083232

>  <Cat> (3,277)
S0803

>  <Name> (3,277)
Danicopan (ACH-4471)

>  <Synonyms> (3,277)
ACH-0144471, ACH-CFDIS, ALXN 2040

>  <Target> (3,277)
Complement System

>  <Form> (3,277)
Free base

>  <CAS> (3,277)
1903768-17-1

>  <URL> (3,277)
http://www.selleckchem.com/products/danicopan.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,278)
3283

>  <Formula> (3,278)
C21H36N4O8

>  <MolWeight> (3,278)
472.53254

>  <Cat> (3,278)
S0861

>  <Name> (3,278)
Laninamivir Octanoate

>  <Synonyms> (3,278)
CS-8958, R-118958, Inavir, LANI

>  <Target> (3,278)
Neuraminidase

>  <Form> (3,278)
Free base

>  <CAS> (3,278)
203120-46-1

>  <URL> (3,278)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/09292410502D

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ASTX-029

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ERK

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>  <CAS> (3,279)
2095719-92-7

>  <URL> (3,279)
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csChFnd80/09292410502D

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3285

>  <Formula> (3,280)
C27H29N5O

>  <MolWeight> (3,280)
439.55206

>  <Cat> (3,280)
S1034

>  <Name> (3,280)
NVP-AEW541

>  <Synonyms> (3,280)
AEW541

>  <Target> (3,280)
IGF-1R

>  <Form> (3,280)
Free base

>  <CAS> (3,280)
475489-16-8

>  <URL> (3,280)
http://www.selleckchem.com/products/NVP-AEW541.html

$$$$

csChFnd80/09292410502D

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3286

>  <Formula> (3,281)
C26H22FN7O

>  <MolWeight> (3,281)
467.4975832

>  <Cat> (3,281)
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>  <Synonyms> (3,281)
AG-013958

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VEGFR

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Free base

>  <CAS> (3,281)
319460-94-1

>  <URL> (3,281)
http://www.selleckchem.com/products/ag-13958.html

$$$$

csChFnd80/09292410502D

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>  <MolWeight> (3,282)
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>  <CAS> (3,282)
451492-95-8

>  <URL> (3,282)
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csChFnd80/09292410502D

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1821387-73-8

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3289

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C22H32O2

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S3486

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AQX-016A

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N/A

>  <Target> (3,284)
SHIP

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Free base

>  <CAS> (3,284)
849669-54-1

>  <URL> (3,284)
http://www.selleckchem.com/products/aqx-016a.html

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csChFnd80/09292410502D

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S3523

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AZD7507

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CSF-1R

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Free base

>  <CAS> (3,285)
1041852-85-0

>  <URL> (3,285)
http://www.selleckchem.com/products/azd7507.html

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csChFnd80/09292410502D

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3291

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PNPP

>  <Synonyms> (3,286)
p-nitrophenyl phosphonate

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Dyes

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4264-83-9

>  <URL> (3,286)
http://www.selleckchem.com/products/pnpp.html

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Potassium Channel

>  <Form> (3,287)
Free base

>  <CAS> (3,287)
448895-37-2

>  <URL> (3,287)
http://www.selleckchem.com/products/ns1643.html

$$$$

csChFnd80/09292410502D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (3,288)
3293

>  <Formula> (3,288)
C21H27Na2O8P

>  <MolWeight> (3,288)
484.387581

>  <Cat> (3,288)
S5961

>  <Name> (3,288)
Prednisolone disodium phosphate

>  <Synonyms> (3,288)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (3,288)
Anti-infection

>  <Form> (3,288)
Phosphate

>  <CAS> (3,288)
125-02-0

>  <URL> (3,288)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/09292410502D

 55 55  0  0  0  0  0  0  0  0999 V2000
    6.9995    6.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3690    6.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710    7.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8015    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    8.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   10.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668   10.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6037    9.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0996   11.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689   11.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 39  1  0  0  0  0
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 31 40  1  0  0  0  0
 27 33  1  0  0  0  0
 24 25  1  0  0  0  0
  9 24  1  0  0  0  0
  5  7  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 51 52  1  0  0  0  0
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 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <Mol_ID> (3,289)
3294

>  <Formula> (3,289)
C30H41F3N8O11S3

>  <MolWeight> (3,289)
842.8837496

>  <Cat> (3,289)
S5984

>  <Name> (3,289)
AST5902  trimesylate

>  <Synonyms> (3,289)
N/A

>  <Target> (3,289)
Others

>  <Form> (3,289)
Trimesylate

>  <CAS> (3,289)
2412155-74-7

>  <URL> (3,289)
http://www.selleckchem.com/products/ast5902.html

$$$$

csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.8120    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,290)
3295

>  <Formula> (3,290)
C17H15Cl3N4

>  <MolWeight> (3,290)
381.6868

>  <Cat> (3,290)
S6594

>  <Name> (3,290)
Liarozole dihydrochloride

>  <Target> (3,290)
P450 (e.g. CYP17)

>  <Form> (3,290)
Dihydrochloride

>  <CAS> (3,290)
1883548-96-6

>  <URL> (3,290)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/09292410502D

425427  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,291)
3296

>  <Formula> (3,291)
C129H230N36O29S

>  <MolWeight> (3,291)
2781.4953

>  <Cat> (3,291)
S6671

>  <Name> (3,291)
SN50

>  <Synonyms> (3,291)
NF-¦ÊB SN50

>  <Target> (3,291)
NF-¦ÊB

>  <Form> (3,291)
Free base

>  <CAS> (3,291)
213546-53-3

>  <URL> (3,291)
http://www.selleckchem.com/products/sn50.html

$$$$

csChFnd80/09292410502D

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 22 18  2  0  0  0  0
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M  END
>  <Mol_ID> (3,292)
3297

>  <Formula> (3,292)
C26H31N7O

>  <MolWeight> (3,292)
457.57064

>  <Cat> (3,292)
S6679

>  <Name> (3,292)
C25-140

>  <Synonyms> (3,292)
N/A

>  <Target> (3,292)
Others

>  <Form> (3,292)
Free base

>  <CAS> (3,292)
1358099-18-9

>  <URL> (3,292)
http://www.selleckchem.com/products/c25-140.html

$$$$

csChFnd80/09292410502D

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 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (3,293)
3298

>  <Formula> (3,293)
C18H16F4N2O4S

>  <MolWeight> (3,293)
432.3892528

>  <Cat> (3,293)
S6757

>  <Name> (3,293)
NVR 3-778

>  <Synonyms> (3,293)
N/A

>  <Target> (3,293)
Others

>  <Form> (3,293)
Free base

>  <CAS> (3,293)
1445790-55-5

>  <URL> (3,293)
http://www.selleckchem.com/products/nvr-3-778.html

$$$$

csChFnd80/09292410502D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 12  6  1  0  0  0  0
 13  7  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  8  2  0  0  0  0
 14  9  2  0  0  0  0
  1 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,294)
3299

>  <Formula> (3,294)
C18H16FN3O

>  <MolWeight> (3,294)
309.3375432

>  <Cat> (3,294)
S6789

>  <Name> (3,294)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (3,294)
CMP 6, Compound 6

>  <Target> (3,294)
JAK

>  <Form> (3,294)
Free base

>  <CAS> (3,294)
457081-03-7

>  <URL> (3,294)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/09292410502D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,295)
3300

>  <Formula> (3,295)
C11H14N4O4

>  <MolWeight> (3,295)
266.25326

>  <Cat> (3,295)
S6835

>  <Name> (3,295)
3-deazaadenosine

>  <Target> (3,295)
Histamine Receptor

>  <Form> (3,295)
Free base

>  <CAS> (3,295)
6736-58-9

>  <URL> (3,295)
http://www.selleckchem.com/products/3-deazaadenosine.html

$$$$

csChFnd80/09292410502D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 35 36  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,296)
3301

>  <Formula> (3,296)
C30H28Cl2FN5O3

>  <MolWeight> (3,296)
596.4794232

>  <Cat> (3,296)
S6897

>  <Name> (3,296)
Epertinib hydrochloride

>  <Synonyms> (3,296)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,296)
EGFR

>  <Form> (3,296)
Hydrochloride

>  <CAS> (3,296)
2071195-74-7

>  <URL> (3,296)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/09292410502D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,297)
3302

>  <Formula> (3,297)
C15H17ClFNO4S

>  <MolWeight> (3,297)
361.8161832

>  <Cat> (3,297)
S7455

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Resatorvid (TAK-242)

>  <Synonyms> (3,297)
CLI-095

>  <Target> (3,297)
TLR

>  <Form> (3,297)
Free base

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243984-11-4

>  <URL> (3,297)
http://www.selleckchem.com/products/resatorvid.html

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csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,298)
3303

>  <Formula> (3,298)
C21H18ClFN6O2

>  <MolWeight> (3,298)
440.8580232

>  <Cat> (3,298)
S7554

>  <Name> (3,298)
Ravoxertinib (GDC-0994)

>  <Synonyms> (3,298)
N/A

>  <Target> (3,298)
ERK

>  <Form> (3,298)
Free base

>  <CAS> (3,298)
1453848-26-4

>  <URL> (3,298)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/09292410502D

 28 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,299)
3304

>  <Formula> (3,299)
C20H21FN6O

>  <MolWeight> (3,299)
380.4187432

>  <Cat> (3,299)
S8636

>  <Name> (3,299)
Selitrectinib (LOXO-195)

>  <Synonyms> (3,299)
BAY 2731954

>  <Target> (3,299)
Trk receptor

>  <Form> (3,299)
Free base

>  <CAS> (3,299)
2097002-61-2

>  <URL> (3,299)
http://www.selleckchem.com/products/loxo-195.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,300)
3305

>  <Formula> (3,300)
C24H24F2N8O2

>  <MolWeight> (3,300)
494.4965664

>  <Cat> (3,300)
S8708

>  <Name> (3,300)
AZD0364 (ATG-017)

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
ERK

>  <Form> (3,300)
Free base

>  <CAS> (3,300)
2097416-76-5

>  <URL> (3,300)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,301)
3306

>  <Formula> (3,301)
C27H32FN9O2

>  <MolWeight> (3,301)
533.6004832

>  <Cat> (3,301)
S8716

>  <Name> (3,301)
Pralsetinib (BLU-667)

>  <Synonyms> (3,301)
CS 3009, Gavreto

>  <Target> (3,301)
c-RET

>  <Form> (3,301)
Free base

>  <CAS> (3,301)
2097132-94-8

>  <URL> (3,301)
http://www.selleckchem.com/products/blu-667.html

$$$$

csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,302)
3308

>  <Formula> (3,302)
C20H16Cl2F3N3O4S

>  <MolWeight> (3,302)
522.3249496

>  <Cat> (3,302)
S8834

>  <Name> (3,302)
GB1107

>  <Synonyms> (3,302)
N/A

>  <Target> (3,302)
Galectin

>  <Form> (3,302)
Free base

>  <CAS> (3,302)
1978336-61-6

>  <URL> (3,302)
http://www.selleckchem.com/products/gb1107.html

$$$$

csChFnd80/09292410502D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,303)
3309

>  <Formula> (3,303)
C17H18N4O3

>  <MolWeight> (3,303)
326.34982

>  <Cat> (3,303)
S8869

>  <Name> (3,303)
UNBS5162

>  <Synonyms> (3,303)
N/A

>  <Target> (3,303)
CXCR

>  <Form> (3,303)
Free base

>  <CAS> (3,303)
956590-23-1

>  <URL> (3,303)
http://www.selleckchem.com/products/unbs5162.html

$$$$

csChFnd80/09292410502D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,304)
3310

>  <Formula> (3,304)
C25H28F3N7O2

>  <MolWeight> (3,304)
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>  <Cat> (3,304)
S8896

>  <Name> (3,304)
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>  <Synonyms> (3,304)
N/A

>  <Target> (3,304)
ERK

>  <Form> (3,304)
Free base

>  <CAS> (3,304)
2307249-33-6

>  <URL> (3,304)
http://www.selleckchem.com/products/bay-885.html

$$$$

csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (3,305)
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>  <Cat> (3,305)
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>  <Synonyms> (3,305)
N/A

>  <Target> (3,305)
MALT

>  <Form> (3,305)
Free base

>  <CAS> (3,305)
1832578-30-9

>  <URL> (3,305)
http://www.selleckchem.com/products/mlt-748.html

$$$$

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M  END
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3312

>  <Formula> (3,306)
C30H38N8O2

>  <MolWeight> (3,306)
542.67512

>  <Cat> (3,306)
S8921

>  <Name> (3,306)
BI-4020

>  <Synonyms> (3,306)
N/A

>  <Target> (3,306)
EGFR

>  <Form> (3,306)
Free base

>  <CAS> (3,306)
2664214-60-0

>  <URL> (3,306)
http://www.selleckchem.com/products/bi-4020.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,307)
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>  <Formula> (3,307)
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>  <MolWeight> (3,307)
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>  <Cat> (3,307)
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>  <Name> (3,307)
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>  <Synonyms> (3,307)
N/A

>  <Target> (3,307)
MMP

>  <Form> (3,307)
Free base

>  <CAS> (3,307)
530141-72-1

>  <URL> (3,307)
http://www.selleckchem.com/products/t-5224.html

$$$$

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M  END
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3314

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C14H9BrN6O

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357.16486

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N/A

>  <Target> (3,308)
CXCR

>  <Form> (3,308)
Free base

>  <CAS> (3,308)
211096-49-0

>  <URL> (3,308)
http://www.selleckchem.com/products/sb-265610.html

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M  END
>  <Mol_ID> (3,309)
3315

>  <Formula> (3,309)
C20H23N3O

>  <MolWeight> (3,309)
321.41612

>  <Cat> (3,309)
S9638

>  <Name> (3,309)
BRD0705

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
GSK-3

>  <Form> (3,309)
Free base

>  <CAS> (3,309)
2056261-41-5

>  <URL> (3,309)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,310)
3316

>  <Formula> (3,310)
C20H17N9

>  <MolWeight> (3,310)
383.40928

>  <Cat> (3,310)
S9676

>  <Name> (3,310)
Ropsacitinib (PF-06826647)

>  <Synonyms> (3,310)
Tyk2-IN-8, compound 10

>  <Target> (3,310)
JAK

>  <Form> (3,310)
Free base

>  <CAS> (3,310)
2127109-84-4

>  <URL> (3,310)
http://www.selleckchem.com/products/pf-06826647.html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,311)
3317

>  <Formula> (3,311)
C24H33ClN4O8

>  <MolWeight> (3,311)
540.99382

>  <Cat> (3,311)
S9727

>  <Name> (3,311)
Ac-YVAD-cmk

>  <Synonyms> (3,311)
Caspase-1 Inhibitor II

>  <Target> (3,311)
Interleukins

>  <Form> (3,311)
Free base

>  <URL> (3,311)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

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Free base

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2376255-48-8

>  <URL> (3,312)
http://www.selleckchem.com/products/ac-fltd-cmk.html

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3319

>  <Formula> (3,313)
C36H40FN9O3

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665.7597032

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S9944

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PRN1008

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Rilzabrutinib

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BTK

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Free base

>  <CAS> (3,313)
1575596-29-0

>  <URL> (3,313)
http://www.selleckchem.com/products/prn-008.html

$$$$

csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,314)
3320

>  <Formula> (3,314)
C16H23N5

>  <MolWeight> (3,314)
285.38732

>  <Cat> (3,314)
E0034

>  <Name> (3,314)
CyPPA

>  <Synonyms> (3,314)
N/A

>  <Target> (3,314)
Potassium Channel

>  <Form> (3,314)
Free base

>  <CAS> (3,314)
73029-73-9

>  <URL> (3,314)
http://www.selleckchem.com/products/cyppa.html

$$$$

csChFnd80/09292410502D

 34 38  0  0  0  0  0  0  0  0999 V2000
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3321

>  <Formula> (3,315)
C26H25N5O3

>  <MolWeight> (3,315)
455.5084

>  <Cat> (3,315)
E0041

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>  <Synonyms> (3,315)
PRN2246

>  <Target> (3,315)
BTK

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Free base

>  <CAS> (3,315)
1971920-73-6

>  <URL> (3,315)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

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 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,316)
3322

>  <Formula> (3,316)
C23H19F3N4O3

>  <MolWeight> (3,316)
456.4171696

>  <Cat> (3,316)
E0114

>  <Name> (3,316)
Dilmapimod (SB-681323)

>  <Synonyms> (3,316)
GW 681323

>  <Target> (3,316)
p38 MAPK

>  <Form> (3,316)
Free base

>  <CAS> (3,316)
444606-18-2

>  <URL> (3,316)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/09292410502D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,317)
3323

>  <Formula> (3,317)
C20H22ClFN6O2

>  <MolWeight> (3,317)
432.8790832

>  <Cat> (3,317)
E0121

>  <Name> (3,317)
Parsaclisib (INCB050465)

>  <Synonyms> (3,317)
INCB-50465, IBI376

>  <Target> (3,317)
PI3K

>  <Form> (3,317)
Free base

>  <CAS> (3,317)
1426698-88-5

>  <URL> (3,317)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

csChFnd80/09292410502D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,318)
3324

>  <Formula> (3,318)
C29H25FN4O5

>  <MolWeight> (3,318)
528.5310032

>  <Cat> (3,318)
E0142

>  <Name> (3,318)
XL092

>  <Synonyms> (3,318)
JUN04542

>  <Target> (3,318)
c-Met

>  <Form> (3,318)
Free base

>  <CAS> (3,318)
2367004-54-2

>  <URL> (3,318)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/09292410502D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,319)
3325

>  <Formula> (3,319)
C17H22N3O4P

>  <MolWeight> (3,319)
363.348041

>  <Cat> (3,319)
E0164

>  <Name> (3,319)
Antazoline Phosphate

>  <Synonyms> (3,319)
N/A

>  <Target> (3,319)
Histamine Receptor

>  <Form> (3,319)
Phosphate

>  <CAS> (3,319)
154-68-7

>  <URL> (3,319)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/09292410502D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (3,320)
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Free base

>  <CAS> (3,320)
479-90-3

>  <URL> (3,320)
http://www.selleckchem.com/products/artemitin.html

$$$$

csChFnd80/09292410502D

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3327

>  <Formula> (3,321)
C10H17NO5

>  <MolWeight> (3,321)
231.24568

>  <Cat> (3,321)
E0496

>  <Name> (3,321)
ZLc002

>  <Synonyms> (3,321)
N/A

>  <Target> (3,321)
Others

>  <Form> (3,321)
Free base

>  <CAS> (3,321)
308277-46-5

>  <URL> (3,321)
http://www.selleckchem.com/products/zlc002.html

$$$$

csChFnd80/09292410502D

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3328

>  <Formula> (3,322)
C33H38N8O4S

>  <MolWeight> (3,322)
642.77102

>  <Cat> (3,322)
E0499

>  <Name> (3,322)
4SC-203

>  <Synonyms> (3,322)
SC 71710

>  <Target> (3,322)
FLT3

>  <Form> (3,322)
Free base

>  <CAS> (3,322)
895533-09-2

>  <URL> (3,322)
http://www.selleckchem.com/products/4sc-203.html

$$$$

csChFnd80/09292410502D

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3329

>  <Formula> (3,323)
C27H21N3O3

>  <MolWeight> (3,323)
435.47394

>  <Cat> (3,323)
E0616

>  <Name> (3,323)
Chiauranib

>  <Synonyms> (3,323)
CS2164

>  <Target> (3,323)
Others

>  <Form> (3,323)
Free base

>  <CAS> (3,323)
1256349-48-0

>  <URL> (3,323)
http://www.selleckchem.com/products/chiauranib.html

$$$$

csChFnd80/09292410502D

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1995067-59-8

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FLT3

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923562-23-6

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http://www.selleckchem.com/products/flt3-in-2.html

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2763602-67-9

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M  END
>  <Mol_ID> (3,332)
3338

>  <Formula> (3,332)
C18H19ClFN7

>  <MolWeight> (3,332)
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>  <Cat> (3,332)
E2399

>  <Name> (3,332)
Falnidamol

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BIBX1382

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EGFR

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Free base

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196612-93-8

>  <URL> (3,332)
http://www.selleckchem.com/products/falnidamol.html

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csChFnd80/09292410502D

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3339

>  <Formula> (3,333)
C23H25N7O2

>  <MolWeight> (3,333)
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E2629

>  <Name> (3,333)
Vimseltinib

>  <Synonyms> (3,333)
DCC-3014

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CSF-1R

>  <Form> (3,333)
Free base

>  <CAS> (3,333)
1628606-05-2

>  <URL> (3,333)
http://www.selleckchem.com/products/vimseltinib.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,334)
3340

>  <Formula> (3,334)
C9H8N2S

>  <MolWeight> (3,334)
176.23822

>  <Cat> (3,334)
E2655

>  <Name> (3,334)
Terevalefim

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ANG-3777

>  <Target> (3,334)
c-Met

>  <Form> (3,334)
Free base

>  <CAS> (3,334)
1070881-42-3

>  <URL> (3,334)
http://www.selleckchem.com/products/terevalefim.html

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csChFnd80/09292410502D

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3341

>  <Formula> (3,335)
C18H14ClFN4O

>  <MolWeight> (3,335)
356.7813632

>  <Cat> (3,335)
E2656

>  <Name> (3,335)
R1530

>  <Target> (3,335)
VEGFR

>  <Form> (3,335)
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>  <CAS> (3,335)
882531-87-5

>  <URL> (3,335)
http://www.selleckchem.com/products/r1530.html

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csChFnd80/09292410502D

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>  <Formula> (3,336)
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>  <Target> (3,336)
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>  <Form> (3,336)
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>  <CAS> (3,336)
106635-80-7

>  <URL> (3,336)
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csChFnd80/09292410502D

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3343

>  <Formula> (3,337)
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>  <MolWeight> (3,337)
361.78294

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GSK-3

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>  <CAS> (3,337)
1962178-27-3

>  <URL> (3,337)
http://www.selleckchem.com/products/pf-04802367.html

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csChFnd80/09292410502D

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>  <Formula> (3,338)
C20H21F3N4O4S

>  <MolWeight> (3,338)
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E2837

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BAY 1834845

>  <Target> (3,338)
IRAK

>  <Form> (3,338)
Free base

>  <CAS> (3,338)
1931994-81-8

>  <URL> (3,338)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/09292410502D

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3345

>  <Formula> (3,339)
C26H26N6O3

>  <MolWeight> (3,339)
470.52304

>  <Cat> (3,339)
E2843

>  <Name> (3,339)
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>  <Synonyms> (3,339)
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>  <Target> (3,339)
BTK

>  <Form> (3,339)
Free base

>  <CAS> (3,339)
1353552-97-2

>  <URL> (3,339)
http://www.selleckchem.com/products/poseltinib.html

$$$$

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M  END
>  <Mol_ID> (3,340)
3346

>  <Formula> (3,340)
C49H62N10O16S3

>  <MolWeight> (3,340)
1143.26898

>  <Cat> (3,340)
P1032

>  <Name> (3,340)
CCK Octapeptide (Sincalide)

>  <Synonyms> (3,340)
Cholecystokinin Octapeptide, CCK-OP, CCK-8, SQ 19,844

>  <Target> (3,340)
Others

>  <Form> (3,340)
Free base

>  <CAS> (3,340)
25126-32-3

>  <URL> (3,340)
http://www.selleckchem.com/products/Sincalide(Kinevac).html

$$$$

csChFnd80/09292410502D

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>  <Mol_ID> (3,341)
3347

>  <Formula> (3,341)
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>  <MolWeight> (3,341)
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>  <Name> (3,341)
D-JNKI-1

>  <Synonyms> (3,341)
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>  <Target> (3,341)
JAK

>  <Form> (3,341)
Free base

>  <CAS> (3,341)
1445179-97-4

>  <URL> (3,341)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

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>  <Formula> (3,342)
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>  <MolWeight> (3,342)
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>  <Cat> (3,342)
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>  <Name> (3,342)
Linaclotide

>  <Form> (3,342)
Free base

>  <CAS> (3,342)
851199-59-2

>  <URL> (3,342)
http://www.selleckchem.com/products/linaclotide.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,343)
3349

>  <Formula> (3,343)
C36H53N7O6

>  <MolWeight> (3,343)
679.84932

>  <Cat> (3,343)
P1151

>  <Name> (3,343)
Difelikefalin

>  <Target> (3,343)
Others

>  <Form> (3,343)
Free base

>  <CAS> (3,343)
1024828-77-0

>  <URL> (3,343)
http://www.selleckchem.com/products/difelikefalin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,344)
3350

>  <Formula> (3,344)
C182H300N56O45S

>  <MolWeight> (3,344)
4024.7426

>  <Cat> (3,344)
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>  <Name> (3,344)
PACAP 6-38

>  <Synonyms> (3,344)
N/A

>  <Target> (3,344)
cAMP

>  <Form> (3,344)
Free base

>  <CAS> (3,344)
143748-18-9

>  <URL> (3,344)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

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M  END
>  <Mol_ID> (3,345)
3351

>  <Formula> (3,345)
C62H88N14O10

>  <MolWeight> (3,345)
1189.44992

>  <Cat> (3,345)
S8505

>  <Name> (3,345)
LY2510924

>  <Synonyms> (3,345)
N/A

>  <Target> (3,345)
CXCR

>  <Form> (3,345)
Free base

>  <CAS> (3,345)
1088715-84-7

>  <URL> (3,345)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,346)
3352

>  <Formula> (3,346)
C66H99N23O17S2

>  <MolWeight> (3,346)
1550.76616

>  <Cat> (3,346)
S8522

>  <Name> (3,346)
Compstatin

>  <Synonyms> (3,346)
N/A

>  <Target> (3,346)
Complement System

>  <Form> (3,346)
Free base

>  <CAS> (3,346)
206645-99-0

>  <URL> (3,346)
http://www.selleckchem.com/products/compstatin.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,347)
3353

>  <Formula> (3,347)
C84H118N24O21S2

>  <MolWeight> (3,347)
1864.11392

>  <Cat> (3,347)
S9725

>  <Name> (3,347)
Balixafortide (POL6326)

>  <Synonyms> (3,347)
N/A

>  <Target> (3,347)
CXCR

>  <Form> (3,347)
Free base

>  <CAS> (3,347)
1051366-32-5

>  <URL> (3,347)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,348)
3354

>  <Formula> (3,348)
C106H175N35O24S4

>  <MolWeight> (3,348)
2452.0038

>  <Cat> (3,348)
E0016

>  <Name> (3,348)
Tertiapin-Q

>  <Synonyms> (3,348)
TPNQ

>  <Form> (3,348)
Free base

>  <CAS> (3,348)
910044-56-3

>  <URL> (3,348)
http://www.selleckchem.com/products/tertiapin-q.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,349)
3355

>  <Formula> (3,349)
C19H27N7O16P2

>  <MolWeight> (3,349)
671.402502

>  <Cat> (3,349)
E0518

>  <Name> (3,349)
Polyinosinic acid-polycytidylic acid

>  <Synonyms> (3,349)
Polyinosinic-polycytidylic acid; Poly(I:C)

>  <Target> (3,349)
Others

>  <Form> (3,349)
Free base

>  <CAS> (3,349)
24939-03-5

>  <URL> (3,349)
http://www.selleckchem.com/products/polyinosinic-acid-polycytidylic-acid.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,350)
3356

>  <Formula> (3,350)
C32H55N9O10

>  <MolWeight> (3,350)
725.8334

>  <Cat> (3,350)
E2035

>  <Name> (3,350)
Larazotide

>  <Synonyms> (3,350)
AT-1001

>  <Target> (3,350)
Others

>  <Form> (3,350)
Free base

>  <CAS> (3,350)
258818-34-7

>  <URL> (3,350)
http://www.selleckchem.com/products/larazotide.html

$$$$

csChFnd80/09292410502D

 42 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,351)
3357

>  <Formula> (3,351)
C32H36N8O2

>  <MolWeight> (3,351)
564.68064

>  <Cat> (3,351)
S3570

>  <Name> (3,351)
ARRY-382

>  <Synonyms> (3,351)
N/A

>  <Target> (3,351)
CSF-1R

>  <Form> (3,351)
Free base

>  <CAS> (3,351)
1313407-95-2

>  <URL> (3,351)
http://www.selleckchem.com/products/arry-382.html

$$$$

csChFnd80/09292410502D

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3358

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C21H21FN6O3

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S9826

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c-RET

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Free base

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2359650-19-2

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csChFnd80/09292410502D

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3359

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C24H29N5O2

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>  <Synonyms> (3,353)
N/A

>  <Target> (3,353)
TAK1

>  <Form> (3,353)
Free base

>  <URL> (3,353)
http://www.selleckchem.com/products/hs-276.html

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csChFnd80/09292410502D

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3360

>  <Formula> (3,354)
C12H6N2O8SSr2

>  <MolWeight> (3,354)
513.48964

>  <Cat> (3,354)
S2050

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Strontium Ranelate

>  <Synonyms> (3,354)
N/A

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Calcium Channel

>  <Form> (3,354)
Free base

>  <CAS> (3,354)
135459-87-9

>  <URL> (3,354)
http://www.selleckchem.com/products/strontium-ranelate-protelos.html

$$$$

csChFnd80/09292410502D

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3361

>  <Formula> (3,355)
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>  <MolWeight> (3,355)
336.3844

>  <Cat> (3,355)
S0736

>  <Name> (3,355)
AG 556

>  <Synonyms> (3,355)
N/A

>  <Target> (3,355)
EGFR

>  <Form> (3,355)
Free base

>  <CAS> (3,355)
133550-41-1

>  <URL> (3,355)
http://www.selleckchem.com/products/ag-556.html

$$$$

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M  END
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3362

>  <Formula> (3,356)
C22H16Cl3N7O6

>  <MolWeight> (3,356)
580.76474

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S2975

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CarboxyaMidotriazole orotate

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L-651582 Orotate, CAI Orotate

>  <Target> (3,356)
Others

>  <Form> (3,356)
Orotate

>  <CAS> (3,356)
187739-60-2

>  <URL> (3,356)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,357)
3363

>  <Formula> (3,357)
C22H25ClFN7O2

>  <MolWeight> (3,357)
473.9310032

>  <Cat> (3,357)
S9975

>  <Name> (3,357)
ASN007

>  <Synonyms> (3,357)
ERAS 007,ERK-IN-3

>  <Target> (3,357)
ERK

>  <Form> (3,357)
Free base

>  <CAS> (3,357)
2055597-12-9

>  <URL> (3,357)
https://www.selleckchem.com/products/asn007.html

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csChFnd80/09292410502D

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>  <Mol_ID> (3,358)
3364

>  <Formula> (3,358)
C26H22FN5O2

>  <MolWeight> (3,358)
455.4835832

>  <Cat> (3,358)
E1079

>  <Name> (3,358)
GNE-9815

>  <Target> (3,358)
Raf

>  <Form> (3,358)
Free base

>  <CAS> (3,358)
2729996-45-4

>  <URL> (3,358)
https://www.selleckchem.com/products/gne-9815.html

$$$$

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>  <Mol_ID> (3,359)
3365

>  <Formula> (3,359)
C27H35N5O3

>  <MolWeight> (3,359)
477.5985

>  <Cat> (3,359)
E2372

>  <Name> (3,359)
p38-¦Á MAPK-IN-1

>  <Target> (3,359)
p38 MAPK

>  <Form> (3,359)
Free base

>  <CAS> (3,359)
443913-15-3

>  <URL> (3,359)
https://www.selleckchem.com/products/p38-alpha-mapk-in-1.html

$$$$

csChFnd80/09292410502D

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M  CFW  10 B_NG_STER 3
M  END
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3366

>  <Formula> (3,360)
C28H27N7O2

>  <MolWeight> (3,360)
493.55968

>  <Cat> (3,360)
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>  <Form> (3,360)
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>  <CAS> (3,360)
1408064-71-0

>  <URL> (3,360)
https://www.selleckchem.com/products/jnk-in-7.html

$$$$

csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,361)
3367

>  <Formula> (3,361)
C20H16N4

>  <MolWeight> (3,361)
312.36784

>  <Cat> (3,361)
E2807

>  <Name> (3,361)
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>  <Target> (3,361)
TGF-¦Â,p38-¦Á

>  <Form> (3,361)
Free base

>  <CAS> (3,361)
259870-32-1

>  <URL> (3,361)
https://www.selleckchem.com/products/way-641966.html

$$$$

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M  END
>  <Mol_ID> (3,362)
3368

>  <Formula> (3,362)
C79H131N31O24S4

>  <MolWeight> (3,362)
2027.33874

>  <Cat> (3,362)
P1234

>  <Name> (3,362)
Apamin

>  <Target> (3,362)
Potassium Channel

>  <Form> (3,362)
Free base

>  <CAS> (3,362)
24345-16-2

>  <URL> (3,362)
https://www.selleckchem.com/peptide/apamin.html

$$$$

csChFnd80/09292410502D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,363)
3369

>  <Formula> (3,363)
C25H27N5O4S

>  <MolWeight> (3,363)
493.57798

>  <Cat> (3,363)
S2221

>  <Name> (3,363)
Apatinib (YN968D1)?mesylate

>  <Synonyms> (3,363)
Rivoceranib mesylate

>  <Target> (3,363)
VEGFR

>  <Form> (3,363)
Mesylate

>  <CAS> (3,363)
1218779-75-9

>  <URL> (3,363)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$
8-Quinolinecarbonitrile, 5-[(3R,5S)-3-amino-5-(trifluoromethyl)-1-piperidinyl...
csChFnd80/09292410502D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 21  3  1  1  0  0  0
 21 23  1  0  0  0  0
 22  7  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,364)
3370

>  <Formula> (3,364)
C16H16ClF3N4

>  <MolWeight> (3,364)
356.7732496

>  <Cat> (3,364)
S9931

>  <Name> (3,364)
Enpatoran Hydrochloride

>  <Synonyms> (3,364)
M5049 hydrochloride

>  <Target> (3,364)
TLR

>  <Form> (3,364)
Hydrochloride

>  <CAS> (3,364)
2101945-93-9

>  <URL> (3,364)
https://www.selleckchem.com/products/enpatoran-hydrochloride.html

$$$$

csChFnd80/09292410502D

 52 59  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,365)
3371

>  <Formula> (3,365)
C41H39N7O4

>  <MolWeight> (3,365)
693.79286

>  <Cat> (3,365)
S9863

>  <Name> (3,365)
INCB086550

>  <Synonyms> (3,365)
PD-1/PD-L1-IN-8

>  <Target> (3,365)
PD-1/PD-L1

>  <Form> (3,365)
Free base

>  <CAS> (3,365)
2230911-59-6

>  <URL> (3,365)
https://www.selleckchem.com/products/incb084550.html

$$$$
2105904-82-1.MOL
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,366)
3372

>  <Formula> (3,366)
C20H24ClFN4O9P2

>  <MolWeight> (3,366)
580.8248852

>  <Cat> (3,366)
S8908

>  <Name> (3,366)
AB680

>  <Target> (3,366)
CD markers

>  <Form> (3,366)
Free base

>  <CAS> (3,366)
2105904-82-1

>  <URL> (3,366)
https://www.selleckchem.com/products/ab680.html

$$$$
5-(2,4-Dihydroxyphenyl)-2,4-dihydro-4-(4-methylphenyl)-3H-1,2,4-triazol-3-one
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,367)
3373

>  <Formula> (3,367)
C15H13N3O3

>  <MolWeight> (3,367)
283.28202

>  <Cat> (3,367)
S2949

>  <Name> (3,367)
KPLH1130

>  <Target> (3,367)
Carbohydrate Metabolism

>  <Form> (3,367)
Free base

>  <CAS> (3,367)
906669-07-6

>  <URL> (3,367)
https://www.selleckchem.com/products/kplh1130.html

$$$$
L-Seryl-L-isoleucyl-L-isoleucyl-L-asparaginyl-L-phenylalanyl-L-Î±-glutamyl-L-l...
csChFnd80/09292410502D

 68 68  0  0  1  0  0  0  0  0999 V2000
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   13.8603   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303   17.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   16.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   18.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   17.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   18.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 63  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
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 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 15  1  6  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  6  0  0  0
 28 35  1  0  0  0  0
 28 36  2  0  0  0  0
 29 37  1  0  0  0  0
 32 39  2  0  0  0  0
 33 40  1  0  0  0  0
 35 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 32  1  6  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  1  6  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  2  0  0  0  0
 47 54  1  0  0  0  0
 48 55  1  0  0  0  0
 48 56  2  0  0  0  0
 49 57  1  0  0  0  0
 51 58  1  0  0  0  0
 51 59  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  6  0  0  0
 60 62  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
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 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (3,368)
3374

>  <Formula> (3,368)
C45H74N10O13

>  <MolWeight> (3,368)
963.12826

>  <Cat> (3,368)
E2915

>  <Name> (3,368)
Ovalbumin (257-264) chicken

>  <Synonyms> (3,368)
OVA Peptide(257-264) , SIINFEKL

>  <Target> (3,368)
Others

>  <Form> (3,368)
peptide

>  <CAS> (3,368)
138831-86-4

>  <URL> (3,368)
https://www.selleckchem.com/products/ovalbumin-257-264-chicken.html

$$$$
Laropiprant
csChFnd80/09292410502D

 29 32  0  0  1  0  0  0  0  0999 V2000
    5.8586    3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    1.3336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3748    8.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    7.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1295    4.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.5094    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    5.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    6.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    6.9972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8195    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    8.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    8.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5895    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0738    5.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  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
 10 23  1  0  0  0  0
 11 29  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
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18  6  1  1  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 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,369)
3375

>  <Formula> (3,369)
C21H19ClFNO4S

>  <MolWeight> (3,369)
435.8962632

>  <Cat> (3,369)
E2873

>  <Name> (3,369)
Laropiprant

>  <Target> (3,369)
Prostaglandin Receptor

>  <Form> (3,369)
free base

>  <CAS> (3,369)
571170-77-9

>  <URL> (3,369)
https://www.selleckchem.com/products/laropiprant.html

$$$$
N-[[4-[2-[[4-(2-Butyn-1-yloxy)phenyl]sulfonyl]-1-(formylhydroxyamino)ethyl]ph...
csChFnd80/09292410502D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.0100    4.0011    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7800    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    5.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8600    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1700    4.0011    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
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  2  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  4 27  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,370)
3376

>  <Formula> (3,370)
C21H24N2O7S2

>  <MolWeight> (3,370)
480.55446

>  <Cat> (3,370)
E1386

>  <Name> (3,370)
KP-457

>  <Synonyms> (3,370)
TNF©\¦Á©\converting enzyme

>  <Target> (3,370)
Immunology & Inflammation related

>  <Form> (3,370)
free base

>  <CAS> (3,370)
1365803-52-6

>  <URL> (3,370)
https://www.selleckchem.com/products/kp-457.html

$$$$
0Chemicalbook1325721-55-8.MOL
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.0207   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (3,371)
3377

>  <Formula> (3,371)
C21H20F3N5O3S

>  <MolWeight> (3,371)
479.4754096

>  <Cat> (3,371)
E1339

>  <Name> (3,371)
HPPE

>  <Target> (3,371)
Nrf2

>  <Form> (3,371)
free base

>  <CAS> (3,371)
1325721-55-8

>  <URL> (3,371)
https://www.selleckchem.com/products/hppe.html

$$$$
2-(1H-Imidazol-1-yl)-N-[trans-4-(2-methoxyethoxy)cyclohexyl]-5H-pyrrolo[3,2-d...
csChFnd80/09292410502D

 28 31  0  0  0  0  0  0  0  0999 V2000
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   13.4018    5.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,372)
3378

>  <Formula> (3,372)
C19H24N6O3

>  <MolWeight> (3,372)
384.43226

>  <Cat> (3,372)
E1305

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RBN013209

>  <Target> (3,372)
CD markers

>  <Form> (3,372)
free base

>  <CAS> (3,372)
2597933-17-8

>  <URL> (3,372)
https://www.selleckchem.com/products/rbn013209.html

$$$$
N-[trans-4-(2-Methoxyethoxy)cyclohexyl]-6-(5-thiazolyl)-1H-pyrrolo[2,3-b]pyri...
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,373)
3379

>  <Formula> (3,373)
C20H24N4O3S

>  <MolWeight> (3,373)
400.49456

>  <Cat> (3,373)
E1276

>  <Name> (3,373)
MK-0159

>  <Synonyms> (3,373)
Compound 37

>  <Target> (3,373)
CD markers

>  <Form> (3,373)
free base

>  <CAS> (3,373)
2641484-61-7

>  <URL> (3,373)
https://www.selleckchem.com/products/mk-0159.html

$$$$
3-Thiophenamine, 4-[(4-chlorophenyl)sulfonyl]tetrahydro-N-(2-methylpropyl)-, ...
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,374)
3380

>  <Formula> (3,374)
C14H20ClNO4S2

>  <MolWeight> (3,374)
365.8959

>  <Cat> (3,374)
E1220

>  <Name> (3,374)
CBR-470-1

>  <Target> (3,374)
phosphoglycerate kinase

>  <Form> (3,374)
free base

>  <CAS> (3,374)
2416095-06-0

>  <URL> (3,374)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$
2-Hexyl-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-oxodecanamide
csChFnd80/09292410502D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,375)
3381

>  <Formula> (3,375)
C19H37NO4

>  <MolWeight> (3,375)
343.50138

>  <Cat> (3,375)
E1218

>  <Name> (3,375)
K6PC-5

>  <Target> (3,375)
SPHK

>  <Form> (3,375)
free base

>  <CAS> (3,375)
756875-51-1

>  <URL> (3,375)
https://www.selleckchem.com/products/k6pc-5.html

$$$$
4-[1-[[[1-[[4-(Trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]carbonyl]amino]cy...
csChFnd80/09292410502D

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 13 14  1  0  0  0  0
 15 16  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,376)
3382

>  <Formula> (3,376)
C27H21F3N2O3

>  <MolWeight> (3,376)
478.4624496

>  <Cat> (3,376)
E0612

>  <Name> (3,376)
MF-766

>  <Target> (3,376)
Prostaglandin Receptor

>  <Form> (3,376)
free base

>  <CAS> (3,376)
1050656-06-8

>  <URL> (3,376)
https://www.selleckchem.com/products/mf-766.html

$$$$
1414963-82-8.MOL
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0702   -0.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0732    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6779    1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166    0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  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
  6 11  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
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  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 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  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
M  END
>  <Mol_ID> (3,377)
3383

>  <Formula> (3,377)
C13H11N5O3

>  <MolWeight> (3,377)
285.25814

>  <Cat> (3,377)
E0441

>  <Name> (3,377)
NK-252

>  <Target> (3,377)
Nrf2

>  <Form> (3,377)
free base

>  <CAS> (3,377)
1414963-82-8

>  <URL> (3,377)
https://www.selleckchem.com/products/nk-252.html

$$$$
N-[[[(1S)-3-Amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-...
csChFnd80/09292410502D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.9300    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    5.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4926    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    3.2311    0.0000 N   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 21  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
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  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  2  0  0  0  0
M  END
>  <Mol_ID> (3,378)
3384

>  <Formula> (3,378)
C12H20N6O7

>  <MolWeight> (3,378)
360.3232

>  <Cat> (3,378)
S8473

>  <Name> (3,378)
CA-170 (AUPM-170)

>  <Synonyms> (3,378)
AUPM-170, PD-1-IN-1

>  <Target> (3,378)
PD-1/PD-L1

>  <Form> (3,378)
Free base

>  <CAS> (3,378)
1673534-76-3

>  <URL> (3,378)
https://www.selleckchem.com/products/ca-170.html

$$$$
25-Hydroxycholesterol
csChFnd80/09292410502D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.1633    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    5.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8007    7.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681   10.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8019   11.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980   11.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    3.7976    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
    8.0023    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4670    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    5.0960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6687    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3721    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5543    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7576    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.5028    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  1  0  0  0
  2 19  1  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  7 10  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
 13 30  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  0  0  0
 15  1  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 23  1  0  0  0  0
 22 11  1  1  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  1  0  0  0
M  END
>  <Mol_ID> (3,379)
3385

>  <Formula> (3,379)
C27H46O2

>  <MolWeight> (3,379)
402.65294

>  <Cat> (3,379)
S8091

>  <Name> (3,379)
25-Hydroxycholesterol

>  <Target> (3,379)
Immunology & Inflammation related

>  <Form> (3,379)
Sterol

>  <CAS> (3,379)
2140-46-7

>  <URL> (3,379)
https://www.selleckchem.com/products/25-hydroxycholesterol.html

$$$$
Clavulanic acid
csChFnd80/09292410502D

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.5316    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    3.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    2.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5914    5.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    4.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    6.4527    0.0000 H   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
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  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
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,380)
3386

>  <Formula> (3,380)
C8H9NO5

>  <MolWeight> (3,380)
199.16076

>  <Cat> (3,380)
E4472

>  <Name> (3,380)
Clavulanic acid

>  <Target> (3,380)
¦Â-lactamase

>  <Form> (3,380)
Acid

>  <CAS> (3,380)
58001-44-8

>  <URL> (3,380)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$
6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-, sodium s...
csChFnd80/09292410502D

 27 25  0  0  0  0  0  0  0  0999 V2000
   13.8600    5.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    5.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    8.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    8.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    9.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    9.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   10.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   10.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   12.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   13.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   10.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   14.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   14.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   16.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    0.0000    0.0000 Na  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
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  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
 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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,381)
3387

>  <Formula> (3,381)
C14H24N2NaO10

>  <MolWeight> (3,381)
403.33753

>  <Cat> (3,381)
E4448

>  <Name> (3,381)
EGTA tetrasodium

>  <Synonyms> (3,381)
Ethylene glycol-bis(¦Â-aminoethyl ether)-N,N,N',N'-tetraacetic acid tetrasodium salt

>  <Target> (3,381)
Others

>  <Form> (3,381)
Tetrasodium

>  <CAS> (3,381)
13368-13-3

>  <URL> (3,381)
https://www.selleckchem.com/products/egta-tetrasodium.html

$$$$
Nitrosoglutathione
csChFnd80/09292410502D

 22 21  0  0  1  0  0  0  0  0999 V2000
    5.3347    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3336   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.0900    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  2  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 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,382)
3388

>  <Formula> (3,382)
C10H16N4O7S

>  <MolWeight> (3,382)
336.32164

>  <Cat> (3,382)
E4443

>  <Name> (3,382)
S-Nitrosoglutathione

>  <Synonyms> (3,382)
GSNO , RVC-588 , S-Nitroso-L-glutathione , Nitrosoglutathione 

>  <Target> (3,382)
Others

>  <Form> (3,382)
Salt

>  <CAS> (3,382)
57564-91-7

>  <URL> (3,382)
https://www.selleckchem.com/products/s-nitrosoglutathione.html

$$$$
L-Homoserine, O-[(aminoiminomethyl)amino]-, sulfate (1:1)
csChFnd80/09292410502D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.3343   12.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   13.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  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
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,383)
3389

>  <Formula> (3,383)
C5H14N4O7S

>  <MolWeight> (3,383)
274.25226

>  <Cat> (3,383)
E4037

>  <Name> (3,383)
L-Canavanine sulfate

>  <Target> (3,383)
NOS

>  <Form> (3,383)
Sulfate

>  <CAS> (3,383)
2219-31-0

>  <URL> (3,383)
https://www.selleckchem.com/products/l-canavanine-sulfate.html

$$$$
Sodium propionate
csChFnd80/09292410502D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 Na  0  0  0  0  0 15  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
M  END
>  <Mol_ID> (3,384)
3390

>  <Formula> (3,384)
C3H6NaO2

>  <MolWeight> (3,384)
97.06831

>  <Cat> (3,384)
E4022

>  <Name> (3,384)
Sodium propionate

>  <Synonyms> (3,384)
Sodium propanoate

>  <Target> (3,384)
Apoptosis related

>  <Form> (3,384)
Sodium salt

>  <CAS> (3,384)
137-40-6

>  <URL> (3,384)
https://www.selleckchem.com/products/sodium-propionate.html

$$$$
9-Octadecenoic acid, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)
csChFnd80/09292410502D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.8342    4.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5039    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8387    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1725    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5062    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8399    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1735    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5074    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.5841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8331    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  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  2  3  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
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (3,385)
3391

>  <Formula> (3,385)
C22H37NNaO7S

>  <MolWeight> (3,385)
482.58645

>  <Cat> (3,385)
E2988

>  <Name> (3,385)
Sulfosuccinimidyl oleate sodium

>  <Target> (3,385)
Mitophagy

>  <Form> (3,385)
Sodium 

>  <CAS> (3,385)
1212012-37-7

>  <URL> (3,385)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$
4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid
csChFnd80/09292410502D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.1601    8.0021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9301    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    2.6673    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 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4 25  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  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
 10 12  2  0  0  0  0
 13 14  3  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  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
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,386)
3392

>  <Formula> (3,386)
C24H21FN2O3

>  <MolWeight> (3,386)
404.4335432

>  <Cat> (3,386)
E2986

>  <Name> (3,386)
ONO-AE3-208

>  <Synonyms> (3,386)
AE 3-208

>  <Target> (3,386)
Prostaglandin Receptor

>  <Form> (3,386)
Free base

>  <CAS> (3,386)
402473-54-5

>  <URL> (3,386)
https://www.selleckchem.com/products/ono-ae3-208.html

$$$$
Benzenemethanamine, N-methyl-2-(1-naphthalenylthio)-, hydrochloride (1:1)
csChFnd80/09292410502D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.5411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,387)
3393

>  <Formula> (3,387)
C18H18ClNS

>  <MolWeight> (3,387)
315.86022

>  <Cat> (3,387)
E2982

>  <Name> (3,387)
IFN alpha-IFNAR-IN-1 hydrochloride

>  <Target> (3,387)
IFN

>  <Form> (3,387)
Hydrochloride

>  <CAS> (3,387)
2070014-98-9

>  <URL> (3,387)
https://www.selleckchem.com/products/ifn-alpha-ifnar-in-1-hydrochloride.html

$$$$
HA tag
csChFnd80/09292410502D

 79 83  0  0  1  0  0  0  0  0999 V2000
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   21.0335   10.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.3435   12.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,388)
3394

>  <Formula> (3,388)
C53H67N9O17

>  <MolWeight> (3,388)
1102.14918

>  <Cat> (3,388)
E2971

>  <Name> (3,388)
Influenza Hemagglutinin (HA) Peptide

>  <Target> (3,388)
Anti-infection

>  <Form> (3,388)
Peptide

>  <CAS> (3,388)
92000-76-5

>  <URL> (3,388)
https://www.selleckchem.com/products/influenza-hemagglutinin-ha-peptide.html

$$$$
3,3-Dimethyl-N-[6-methyl-5-[[2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl]oxy]-2-...
csChFnd80/09292410502D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.6856    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9894    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,389)
3395

>  <Formula> (3,389)
C22H24N6O3

>  <MolWeight> (3,389)
420.46436

>  <Cat> (3,389)
E1727

>  <Name> (3,389)
Pimicotinib

>  <Synonyms> (3,389)
ABSK021

>  <Target> (3,389)
CSF-1R

>  <Form> (3,389)
Free base

>  <CAS> (3,389)
2253123-16-7

>  <URL> (3,389)
https://www.selleckchem.com/products/pimicotinib.html

$$$$

csChFnd80/09292410502D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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 18 20  2  0  0  0  0
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 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,390)
3396

>  <Formula> (3,390)
C19H16ClN5OS

>  <MolWeight> (3,390)
397.88124

>  <Cat> (3,390)
E1714

>  <Name> (3,390)
B022

>  <Target> (3,390)
NF-¦ÊB

>  <Form> (3,390)
Free base

>  <CAS> (3,390)
1202764-53-1

>  <URL> (3,390)
https://www.selleckchem.com/products/b022.html

$$$$
Fialuridine
csChFnd80/09292410502D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3514    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    4.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
  4  5  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9  1  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  3  1  1  0  0  0
 11 12  1  0  0  0  0
 12  4  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,391)
3397

>  <Formula> (3,391)
C9H10FIN2O5

>  <MolWeight> (3,391)
372.0889732

>  <Cat> (3,391)
E1709

>  <Name> (3,391)
Fialuridine

>  <Synonyms> (3,391)
FIAU; DRG-0098; NSC 678514

>  <Target> (3,391)
CMV

>  <Form> (3,391)
Free base

>  <CAS> (3,391)
69123-98-4

>  <URL> (3,391)
https://www.selleckchem.com/products/fialuridine.html

$$$$
(2R)-2-[[4-Amino-5-(4-methoxybenzoyl)-2-thiazolyl](4-fluorophenyl)amino]propa...
csChFnd80/09292410502D

 29 31  0  0  1  0  0  0  0  0999 V2000
    6.1601    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1888    7.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    9.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1725    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5196    4.2865    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 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
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 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  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
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,392)
3398

>  <Formula> (3,392)
C20H19FN4O3S

>  <MolWeight> (3,392)
414.4532632

>  <Cat> (3,392)
E1692

>  <Name> (3,392)
BAY 2965501

>  <Target> (3,392)
Others

>  <Form> (3,392)
Free base

>  <CAS> (3,392)
2732902-08-6

>  <URL> (3,392)
https://www.selleckchem.com/products/bay-2965501.html

$$$$
3-[1-[[[1-(2-Benzofuranylmethyl)-1H-indol-7-yl]carbonyl]amino]cyclopropyl]bic...
csChFnd80/09292410502D

 33 39  0  0  0  0  0  0  0  0999 V2000
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   10.7748    4.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3894    6.3147    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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  8  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 10 12  1  0  0  0  0
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 20 23  1  0  0  0  0
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 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
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 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,393)
3399

>  <Formula> (3,393)
C27H24N2O4

>  <MolWeight> (3,393)
440.49046

>  <Cat> (3,393)
E1477

>  <Name> (3,393)
EP4-IN-1

>  <Target> (3,393)
Prostaglandin Receptor

>  <Form> (3,393)
Free base

>  <CAS> (3,393)
2455480-28-9

>  <URL> (3,393)
https://www.selleckchem.com/products/kf-0210.html

$$$$
Benzamide, N-hydroxy-4-[[5-(2-thienyl)-1H-tetrazol-1-yl]methyl]-
csChFnd80/09292410502D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,394)
3400

>  <Formula> (3,394)
C13H11N5O2S

>  <MolWeight> (3,394)
301.32374

>  <Cat> (3,394)
E1469

>  <Name> (3,394)
ITF3756

>  <Target> (3,394)
HDAC6?selective inhibitors

>  <Form> (3,394)
Free base

>  <CAS> (3,394)
2247608-27-9

>  <URL> (3,394)
https://www.selleckchem.com/products/itf3756.html

$$$$
6-[[3,5-Bis(1,1-dimethylethyl)phenyl](2-methylpropyl)amino]-3-pyridinecarboxy...
csChFnd80/09292410502D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 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> (3,395)
3401

>  <Formula> (3,395)
C24H34N2O2

>  <MolWeight> (3,395)
382.53896

>  <Cat> (3,395)
E1468

>  <Name> (3,395)
MSU-42011

>  <Target> (3,395)
Retinoid Receptor

>  <Form> (3,395)
free base

>  <CAS> (3,395)
2456434-36-7

>  <URL> (3,395)
https://www.selleckchem.com/products/msu-42011.html

$$$$
2-[[5-[(2-Methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetamide
csChFnd80/09292410502D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,396)
3402

>  <Formula> (3,396)
C18H18N4O2S

>  <MolWeight> (3,396)
354.42612

>  <Cat> (3,396)
E1436

>  <Name> (3,396)
A2ti-2

>  <Target> (3,396)
Anti-infection

>  <Form> (3,396)
free base

>  <CAS> (3,396)
482646-13-9

>  <URL> (3,396)
https://www.selleckchem.com/products/a2ti-2.html

$$$$
2-[[4-(2-Ethylphenyl)-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]...
csChFnd80/09292410502D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,397)
3403

>  <Formula> (3,397)
C20H22N4O2S

>  <MolWeight> (3,397)
382.47928

>  <Cat> (3,397)
E1421

>  <Name> (3,397)
A2ti-1

>  <Target> (3,397)
Anti-infection

>  <Form> (3,397)
free base

>  <CAS> (3,397)
570390-00-0

>  <URL> (3,397)
https://www.selleckchem.com/products/a2ti-1.html

$$$$
1-[[(5R)-2-[4-(5-Chloro-2-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5-oxidothie...
csChFnd80/09292410502D

 30 34  0  0  1  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,398)
3404

>  <Formula> (3,398)
C20H25ClN6O2S

>  <MolWeight> (3,398)
448.9695

>  <Cat> (3,398)
E1382

>  <Name> (3,398)
BI 1015550

>  <Target> (3,398)
PDE

>  <Form> (3,398)
free base

>  <CAS> (3,398)
1423719-30-5

>  <URL> (3,398)
https://www.selleckchem.com/products/bi-1015550.html

$$$$
3-[[4-[1-[[(3S)-1-[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoin...
csChFnd80/09292410502D

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M  END
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3405

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C39H45N9O5

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719.8319

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NX-2127

>  <Target> (3,399)
BTK

>  <Form> (3,399)
free base

>  <CAS> (3,399)
2416131-46-7

>  <URL> (3,399)
https://www.selleckchem.com/products/nx-2127.html

$$$$
N-[(2-Amino-6-fluorophenyl)methyl]-N-[2-(tetrahydro-1,1-dioxido-2H-thiopyran-...
csChFnd80/09292410502D

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>  <Mol_ID> (3,400)
3406

>  <Formula> (3,400)
C19H22F4N4O3S

>  <MolWeight> (3,400)
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>  <Name> (3,400)
TP-1454

>  <Target> (3,400)
PKM

>  <Form> (3,400)
free base

>  <CAS> (3,400)
2490276-04-3

>  <URL> (3,400)
https://www.selleckchem.com/products/tp-1454.html

$$$$
(5S,5â²S)-5,5â²-[(2,2â²-Dichloro[1,1â²-biphenyl]-3,3â²-diyl)bis[(3-methoxy-5
csChFnd80/09292410502D

 48 53  0  0  1  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,401)
3407

>  <Formula> (3,401)
C34H36Cl2N8O4

>  <MolWeight> (3,401)
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>  <Cat> (3,401)
E1322

>  <Name> (3,401)
GS-4224

>  <Synonyms> (3,401)
Evixapodlin, PD-1/PD-L1-IN 7

>  <Target> (3,401)
PD-1/PD-L1

>  <Form> (3,401)
free base

>  <CAS> (3,401)
2374856-75-2

>  <URL> (3,401)
https://www.selleckchem.com/products/gs-4224.html

$$$$
N1-(1H-Benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4...
csChFnd80/09292410502D

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M  END
>  <Mol_ID> (3,402)
3408

>  <Formula> (3,402)
C21H27N5

>  <MolWeight> (3,402)
349.47258

>  <Cat> (3,402)
E1318

>  <Name> (3,402)
Mavorixafor

>  <Synonyms> (3,402)
AMD-070

>  <Target> (3,402)
CXCR

>  <Form> (3,402)
Free base

>  <CAS> (3,402)
558447-26-0

>  <URL> (3,402)
https://www.selleckchem.com/products/mavorixafor.html

$$$$
2,6-Dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(1-pipe...
csChFnd80/09292410502D

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>  <Mol_ID> (3,403)
3409

>  <Formula> (3,403)
C24H30Cl2N6O2S

>  <MolWeight> (3,403)
537.505

>  <Cat> (3,403)
E1217

>  <Name> (3,403)
PCLX-001 (DDD86481)

>  <Synonyms> (3,403)
DDD86481

>  <Target> (3,403)
Others

>  <Form> (3,403)
Free base

>  <CAS> (3,403)
1215011-08-7

>  <URL> (3,403)
https://www.selleckchem.com/products/pclx-001-ddd86481.html

$$$$
(Î²S)-Î²-[3-[[(4R)-3,4-Dihydro-4-methyl-1,1-dioxido-2H-5,1,2-benzoxathiazepin-2..
csChFnd80/09292410502D

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>  <Mol_ID> (3,404)
3410

>  <Formula> (3,404)
C28H30N4O6S

>  <MolWeight> (3,404)
550.626

>  <Cat> (3,404)
E1141

>  <Name> (3,404)
KI696

>  <Target> (3,404)
NRF2

>  <Form> (3,404)
free base

>  <CAS> (3,404)
1799974-70-1

>  <URL> (3,404)
https://www.selleckchem.com/products/ki696.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/09292410502D

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>  <Mol_ID> (3,405)
3411

>  <Formula> (3,405)
C22H27N5O5

>  <MolWeight> (3,405)
441.48028

>  <Cat> (3,405)
E1203

>  <Name> (3,405)
Sirpiglenastat

>  <Synonyms> (3,405)
DRP-104

>  <Target> (3,405)
Glutaminase

>  <Form> (3,405)
Free base

>  <CAS> (3,405)
2079939-05-0

>  <URL> (3,405)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
>  <Mol_ID> (3,406)
3412

>  <Cat> (3,406)
E1383

>  <Name> (3,406)
Cp2-SO4

>  <Target> (3,406)
Interleukins

>  <Form> (3,406)
free base

>  <URL> (3,406)
https://www.selleckchem.com/products/cp2-so4.html

$$$$
