untitled.cdx
csChFnd80/03032211292D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

>  <Name> (1)
Linifanib (ABT-869)

>  <Synonyms> (1)
AL-39324

>  <Target> (1)
PDGFR, VEGFR

>  <Form> (1)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (2)
4

>  <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

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (3)
7

>  <Formula> (3)
C31H33N5O4

>  <MolWeight> (3)
539.62482

>  <Cat> (3)
S1010

>  <Name> (3)
Nintedanib (BIBF 1120)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
VEGFR, PDGFR, FGFR

>  <Form> (3)
Free Base

>  <CAS> (3)
656247-17-5

>  <URL> (3)
http://www.selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/03032211292D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
10

>  <Formula> (4)
C25H27FN4O3

>  <MolWeight> (4)
450.5052832

>  <Cat> (4)
S1017

>  <Name> (4)
Cediranib (AZD2171)

>  <Synonyms> (4)
Recentin 

>  <Target> (4)
VEGFR, Flt

>  <Form> (4)
Free Base

>  <CAS> (4)
288383-20-0

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

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (5)
13

>  <Formula> (5)
C53H84NO14P

>  <MolWeight> (5)
990.206121

>  <Cat> (5)
S1022

>  <Name> (5)
Deforolimus (MK-8669) 

>  <Synonyms> (5)
AP23573, MK-8669

>  <Target> (5)
mTOR

>  <Form> (5)
Free Base

>  <CAS> (5)
572924-54-0

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

$$$$

csChFnd80/03032211292D

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M  END
>  <Mol_ID> (6)
14

>  <Formula> (6)
C21H21FN6O

>  <MolWeight> (6)
392.4294432

>  <Cat> (6)
S1018

>  <Name> (6)
Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (6)
N/A

>  <Target> (6)
c-Kit, FGFR, Flt, VEGFR, PDGFR 

>  <Form> (6)
Free base

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

>  <URL> (6)
http://www.selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (7)
18

>  <Formula> (7)
C13H13N3O3

>  <MolWeight> (7)
259.26062

>  <Cat> (7)
S1029

>  <Name> (7)
Lenalidomide (CC-5013)

>  <Synonyms> (7)
CC-5013

>  <Target> (7)
TNF-alpha

>  <Form> (7)
Free Base

>  <CAS> (7)
191732-72-6

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

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (8)
20

>  <Formula> (8)
C22H29N5O9P2

>  <MolWeight> (8)
569.441282

>  <Cat> (8)
S1032

>  <Name> (8)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (8)
AMG-706

>  <Target> (8)
VEGFR, PDGFR, c-Kit

>  <Form> (8)
Diphosphate

>  <CAS> (8)
857876-30-3

>  <URL> (8)
http://www.selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (9)
22

>  <Formula> (9)
C21H24ClN7O2S

>  <MolWeight> (9)
473.97896

>  <Cat> (9)
S1035

>  <Name> (9)
Pazopanib HCl

>  <Synonyms> (9)
GW786034

>  <Target> (9)
VEGFR, PDGFR, c-Kit

>  <Form> (9)
Hydrochloride

>  <CAS> (9)
635702-64-6

>  <URL> (9)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
1.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (10)
26

>  <Formula> (10)
C19H16N4O3

>  <MolWeight> (10)
348.35534

>  <Cat> (10)
S1038

>  <Name> (10)
PI-103

>  <Synonyms> (10)
N/A

>  <Target> (10)
DNA-PK, PI3K, mTOR

>  <Form> (10)
Free Base

>  <CAS> (10)
371935-74-9

>  <URL> (10)
http://www.selleckchem.com/products/PI-103.html

$$$$
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csChFnd80/03032211292D

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M  END
>  <Mol_ID> (11)
27

>  <Formula> (11)
C51H79NO13

>  <MolWeight> (11)
914.17186

>  <Cat> (11)
S1039

>  <Name> (11)
Rapamycin (Sirolimus)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
mTOR 

>  <Form> (11)
Free Base

>  <CAS> (11)
53123-88-9

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

$$$$

csChFnd80/03032211292D

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (12)
28

>  <Formula> (12)
C28H24ClF3N4O6S

>  <MolWeight> (12)
637.0265696

>  <Cat> (12)
S1040

>  <Name> (12)
Sorafenib Tosylate

>  <Synonyms> (12)
Bay 43-9006 

>  <Target> (12)
VEGFR, PDGFR, Raf

>  <Form> (12)
Tosylate

>  <CAS> (12)
475207-59-1

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

$$$$

csChFnd80/03032211292D

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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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M  END
>  <Mol_ID> (13)
30

>  <Formula> (13)
C26H33FN4O7

>  <MolWeight> (13)
532.5612232

>  <Cat> (13)
S1042

>  <Name> (13)
Sunitinib Malate

>  <Synonyms> (13)
N/A

>  <Target> (13)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (13)
Malate

>  <CAS> (13)
341031-54-7

>  <URL> (13)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
untitled.cdx
csChFnd80/03032211292D

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 30 27  1  0  0  0  0
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M  END
>  <Mol_ID> (19)
48

>  <Formula> (19)
C25H23Cl2N5O

>  <MolWeight> (19)
480.38902

>  <Cat> (19)
S1078

>  <Name> (19)
MK-2206 dihydrochloride

>  <Synonyms> (19)
N/A

>  <Target> (19)
Akt

>  <Form> (19)
Dihydrochloride

>  <CAS> (19)
1032350-13-2

>  <URL> (19)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/03032211292D

 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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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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 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
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M  END
>  <Mol_ID> (20)
50

>  <Formula> (20)
C19H14Cl2N2O3S

>  <MolWeight> (20)
421.29706

>  <Cat> (20)
S1082

>  <Name> (20)
Vismodegib (GDC-0449)

>  <Synonyms> (20)
N/A 

>  <Target> (20)
Hedgehog, P-gp

>  <Form> (20)
Free Base

>  <CAS> (20)
879085-55-9

>  <URL> (20)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/03032211292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5544    7.3249    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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  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
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M  END
>  <Mol_ID> (21)
51

>  <Formula> (21)
C19H19FN4O3

>  <MolWeight> (21)
370.3775632

>  <Cat> (21)
S1084

>  <Name> (21)
Brivanib (BMS-540215)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
VEGFR, FGFR

>  <Form> (21)
Free Base

>  <CAS> (21)
649735-46-6

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

$$$$
NVP-ADW742.cdx
csChFnd80/03032211292D

 34 39  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 18  9  1  1  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  6  0  0  0
 17 23  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 30  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (22)
54

>  <Formula> (22)
C28H31N5O

>  <MolWeight> (22)
453.57864

>  <Cat> (22)
S1088

>  <Name> (22)
NVP-ADW742

>  <Synonyms> (22)
ADW742

>  <Target> (22)
IGF-1R

>  <Form> (22)
Free Base

>  <CAS> (22)
475488-23-4

>  <URL> (22)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/03032211292D

 61 68  0  0  0  0  0  0  0  0999 V2000
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57

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C44H47F2N9O5S

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S1093

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GSK1904529A

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N/A

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IGF-1R

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Free Base

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1089283-49-7

>  <URL> (23)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
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>  <Mol_ID> (24)
62

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C20H17Cl3N4

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S1101

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Vatalanib (PTK787) 2HCl

>  <Synonyms> (24)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (24)
VEGFR, c-Kit, Flt

>  <Form> (24)
Dihydrochloride

>  <CAS> (24)
212141-51-0

>  <URL> (24)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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>  <Mol_ID> (25)
65

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C19H18N4O2

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S1104

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GDC-0879

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>  <Target> (25)
Raf

>  <Form> (25)
Free Base

>  <CAS> (25)
905281-76-7

>  <URL> (25)
http://www.selleckchem.com/products/GDC-0879.html

$$$$
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154447-36-6

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http://www.selleckchem.com/products/LY294002.html

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172732-68-2

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74

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C53H83NO14

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Everolimus (RAD001)

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Certican, Zortress, Afinitor

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mTOR

>  <Form> (29)
Free Base

>  <CAS> (29)
159351-69-6

>  <URL> (29)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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77

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C25H24ClN7OS

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506.02236

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>  <Name> (30)
SRT1720 HCl

>  <Synonyms> (30)
N/A

>  <Target> (30)
Sirtuin

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
1001645-58-4

>  <URL> (30)
http://www.selleckchem.com/products/SRT1720.html

$$$$
XL-184 free base.cdx
csChFnd80/03032211292D

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80

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C28H24FN3O5

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501.5056632

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S1119

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Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (31)
N/A

>  <Target> (31)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (31)
Free Base

>  <CAS> (31)
849217-68-1

>  <URL> (31)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
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81

>  <Formula> (32)
C19H23N7O2

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AT9283

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N/A

>  <Target> (32)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (32)
Free Base

>  <CAS> (32)
896466-04-9

>  <URL> (32)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (33)
83

>  <Formula> (33)
C19H18F3N3O6

>  <MolWeight> (33)
441.3579296

>  <Cat> (33)
S1140

>  <Name> (33)
Andarine (GTX-007)

>  <Synonyms> (33)
GTX-007

>  <Target> (33)
Androgen Receptor 

>  <Form> (33)
Free Base

>  <CAS> (33)
401900-40-1

>  <URL> (33)
http://www.selleckchem.com/products/Andarine.html

$$$$

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 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (34)
85

>  <Formula> (34)
C22H24FN5O4

>  <MolWeight> (34)
441.4554632

>  <Cat> (34)
S1138

>  <Name> (34)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
VEGFR, FGFR

>  <Form> (34)
Alaninate

>  <CAS> (34)
649735-63-7

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (35)
93

>  <Formula> (35)
C17H14ClF2N3O3S

>  <MolWeight> (35)
413.8261664

>  <Cat> (35)
S1152

>  <Name> (35)
PLX-4720

>  <Synonyms> (35)
N/A

>  <Target> (35)
Raf 

>  <Form> (35)
Free Base

>  <CAS> (35)
918505-84-7

>  <URL> (35)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
S31-201.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (36)
95

>  <Formula> (36)
C16H15NO7S

>  <MolWeight> (36)
365.3578

>  <Cat> (36)
S1155

>  <Name> (36)
NSC 74859 (S3I-201)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
STAT

>  <Form> (36)
Free Base

>  <CAS> (36)
501919-59-1

>  <URL> (36)
http://www.selleckchem.com/products/S31-201.html

$$$$
TGX-221.cdx
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>  <Mol_ID> (42)
110

>  <Formula> (42)
C21H25N7

>  <MolWeight> (42)
375.4701

>  <Cat> (42)
S1181

>  <Name> (42)
ENMD-2076

>  <Synonyms> (42)
N/A 

>  <Target> (42)
Flt, Aurora Kinase, VEGFR

>  <Form> (42)
Tartaric Acid 

>  <CAS> (42)
934353-76-1

>  <URL> (42)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Dutasteride.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (43)
124

>  <Formula> (43)
C27H30F6N2O2

>  <MolWeight> (43)
528.5297192

>  <Cat> (43)
S1202

>  <Name> (43)
Dutasteride

>  <Synonyms> (43)
Avodart

>  <Target> (43)
5-alpha Reductase

>  <Form> (43)
Free Base

>  <CAS> (43)
164656-23-9

>  <URL> (43)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (44)
125

>  <Formula> (44)
C22H19ClN4O5

>  <MolWeight> (44)
454.86306

>  <Cat> (44)
S1207

>  <Name> (44)
Tivozanib (AV-951)

>  <Synonyms> (44)
N/A 

>  <Target> (44)
VEGFR, c-Kit, PDGFR

>  <Form> (44)
Free Base

>  <CAS> (44)
475108-18-0

>  <URL> (44)
http://www.selleckchem.com/products/AV-951.html

$$$$
OSI-930.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (45)
132

>  <Formula> (45)
C22H16F3N3O2S

>  <MolWeight> (45)
443.4415496

>  <Cat> (45)
S1220

>  <Name> (45)
OSI-930

>  <Synonyms> (45)
N/A

>  <Target> (45)
c-Kit, VEGFR

>  <Form> (45)
Free Base

>  <CAS> (45)
728033-96-3

>  <URL> (45)
http://www.selleckchem.com/products/OSI-930.html

$$$$
KU-0063794.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (46)
136

>  <Formula> (46)
C25H31N5O4

>  <MolWeight> (46)
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S1226

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Ku-0063794

>  <Synonyms> (46)
N/A

>  <Target> (46)
mTOR 

>  <Form> (46)
Free Base

>  <CAS> (46)
938440-64-3

>  <URL> (46)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
nepafenac.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (47)
149

>  <Formula> (47)
C15H14N2O2

>  <MolWeight> (47)
254.28386

>  <Cat> (47)
S1255

>  <Name> (47)
Nepafenac

>  <Synonyms> (47)
Nevanac

>  <Target> (47)
COX

>  <Form> (47)
Free Base

>  <CAS> (47)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (48)
150

>  <Formula> (48)
C37H42F2N8O4

>  <MolWeight> (48)
700.7773864

>  <Cat> (48)
S1257

>  <Name> (48)
Posaconazole

>  <Synonyms> (48)
SCH56592

>  <Target> (48)
P450 (e.g. CYP17)

>  <Form> (48)
Free Base

>  <CAS> (48)
171228-49-2

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

$$$$
Celecoxib.cdx
csChFnd80/03032211292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
155

>  <Formula> (49)
C17H14F3N3O2S

>  <MolWeight> (49)
381.3721696

>  <Cat> (49)
S1261

>  <Name> (49)
Celecoxib

>  <Synonyms> (49)
Celebrex, Celebra 

>  <Target> (49)
COX

>  <Form> (49)
Free Base

>  <CAS> (49)
169590-42-5

>  <URL> (49)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
PD173074.cdx
csChFnd80/03032211292D

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mTOR 

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Free Base

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1062169-56-5

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http://www.selleckchem.com/products/WYE-354.html

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M  END
>  <Mol_ID> (53)
166

>  <Formula> (53)
C25H34O6

>  <MolWeight> (53)
430.53386

>  <Cat> (53)
S1286

>  <Name> (53)
Budesonide

>  <Synonyms> (53)
N/A

>  <Target> (53)
Glucocorticoid Receptor

>  <Form> (53)
Free Base

>  <CAS> (53)
51333-22-3

>  <URL> (53)
http://www.selleckchem.com/products/Budesonide.html

$$$$
Felodipine.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (54)
178

>  <Formula> (54)
C18H19Cl2NO4

>  <MolWeight> (54)
384.25376

>  <Cat> (54)
S1885

>  <Name> (54)
Felodipine (Plendil)

>  <Synonyms> (54)
Renedil, Feloday 

>  <Target> (54)
NULL

>  <Form> (54)
Free Base

>  <CAS> (54)
72509-76-3

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

$$$$
Deflazacort.cdx
csChFnd80/03032211292D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (55)
179

>  <Formula> (55)
C25H31NO6

>  <MolWeight> (55)
441.51674

>  <Cat> (55)
S1888

>  <Name> (55)
Deflazacort (Calcort)

>  <Synonyms> (55)
Cortax, Decortil, Deflanil

>  <Target> (55)
Glucocorticoid Receptor

>  <Form> (55)
Free Base

>  <CAS> (55)
14484-47-0

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/03032211292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (56)
183

>  <Formula> (56)
C24H29N5O3

>  <MolWeight> (56)
435.51876

>  <Cat> (56)
S1894

>  <Name> (56)
Valsartan (Diovan)

>  <Synonyms> (56)
N/A 

>  <Target> (56)
RAAS

>  <Form> (56)
Free Base

>  <CAS> (56)
137862-53-4

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

$$$$
Nicotinamide.cdx
csChFnd80/03032211292D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
188

>  <Formula> (57)
C6H6N2O

>  <MolWeight> (57)
122.12464

>  <Cat> (57)
S1899

>  <Name> (57)
Nicotinamide (Vitamin B3)

>  <Synonyms> (57)
Niacinamide

>  <Target> (57)
Sirtuin

>  <Form> (57)
Free Base

>  <CAS> (57)
98-92-0

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03032211292D

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    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    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  2  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
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (58)
193

>  <Formula> (58)
C24H25FNNaO4

>  <MolWeight> (58)
433.4477732

>  <Cat> (58)
S1909

>  <Name> (58)
Fluvastatin sodium (Lescol)

>  <Synonyms> (58)
Vastin

>  <Target> (58)
HMG-CoA Reductase

>  <Form> (58)
Sodium

>  <CAS> (58)
93957-55-2

>  <URL> (58)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
HEDULIN (phenindione).cdx
csChFnd80/03032211292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    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  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (59)
198

>  <Formula> (59)
C15H10O2

>  <MolWeight> (59)
222.2387

>  <Cat> (59)
S1921

>  <Name> (59)
Phenindione (Rectadione)

>  <Synonyms> (59)
Dindevan, Rectadione

>  <Target> (59)
Vitamin

>  <Form> (59)
Free Base

>  <CAS> (59)
30655

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

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/03032211292D

 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> (60)
199

>  <Formula> (60)
C21H27FO6

>  <MolWeight> (60)
394.4338832

>  <Cat> (60)
S1933

>  <Name> (60)
Triamcinolone (Aristocort)

>  <Synonyms> (60)
N/A

>  <Target> (60)
Glucocorticoid Receptor

>  <Form> (60)
Free Base

>  <CAS> (60)
124-94-7

>  <URL> (60)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Alizarin.cdx
csChFnd80/03032211292D

 18 20  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
    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    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    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
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (61)
213

>  <Formula> (61)
C14H8O4

>  <MolWeight> (61)
240.21092

>  <Cat> (61)
S2526

>  <Name> (61)
Alizarin

>  <Synonyms> (61)
Anthraquinonic

>  <Target> (61)
P450 (e.g. CYP17)

>  <Form> (61)
Free Base

>  <CAS> (61)
72-48-0

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/03032211292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    9.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   10.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    6.7949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2806    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    6.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4130    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
  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
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 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 16  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
 23 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
 29 23  1  0  0  0  0
 27 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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (62)
216

>  <Formula> (62)
C24H29N5O8S

>  <MolWeight> (62)
547.58076

>  <Cat> (62)
S1324

>  <Name> (62)
Doxazosin mesylate

>  <Synonyms> (62)
Cardura, Carduran 

>  <Target> (62)
Adrenergic Receptor

>  <Form> (62)
Mesylate

>  <CAS> (62)
77883-43-3

>  <URL> (62)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Fluconazole.cdx
csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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219

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C13H12F2N6O

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S1331

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Fluconazole

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UK 49858

>  <Target> (63)
P450 (e.g. CYP17)

>  <Form> (63)
Free Base

>  <CAS> (63)
86386-73-4

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

$$$$
Genistein.cdx
csChFnd80/03032211292D

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C15H10O5

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270.2369

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S1342

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Genistein

>  <Synonyms> (64)
N/A

>  <Target> (64)
Topoisomerase
EGFR

>  <Form> (64)
Free Base

>  <CAS> (64)
446-72-0

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

$$$$
Glimepiride.cdx
csChFnd80/03032211292D

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226

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C24H34N4O5S

>  <MolWeight> (65)
490.61556

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S1344

>  <Name> (65)
Glimepiride

>  <Synonyms> (65)
Amaryl, Glista OD

>  <Target> (65)
DPP-4

>  <Form> (65)
Free Base

>  <CAS> (65)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (66)
227

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C18H14N6O2

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TG100-115

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N/A

>  <Target> (66)
PI3K

>  <Form> (66)
Free Base

>  <CAS> (66)
677297-51-7

>  <URL> (66)
http://www.selleckchem.com/products/TG100-115.html

$$$$
mgcd265.cdx
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MGCD-265

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N/A

>  <Target> (67)
c-Met, VEGFR, Tie-2 

>  <Form> (67)
Free Base

>  <CAS> (67)
875337-44-3

>  <URL> (67)
http://www.selleckchem.com/products/MGCD-265.html

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233

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C24H18F3N3O4

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469.4126296

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S1363

>  <Name> (68)
Ki8751

>  <Synonyms> (68)
N/A

>  <Target> (68)
VEGFR, c-Kit, PDGFR

>  <Form> (68)
Free Base

>  <CAS> (68)
228559-41-9

>  <URL> (68)
http://www.selleckchem.com/products/Ki8751.html

$$$$
resveratrol.cdx
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251

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C14H12O3

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228.24328

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S1396

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Resveratrol

>  <Synonyms> (69)
N/A

>  <Target> (69)
Sirtuin

>  <Form> (69)
Free Base

>  <CAS> (69)
501-36-0

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (70)
265

>  <Formula> (70)
C24H35Cl2N3O4

>  <MolWeight> (70)
500.4584

>  <Cat> (70)
S1425

>  <Name> (70)
Ranolazine dihydrochloride

>  <Synonyms> (70)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (70)
Calcium Channel

>  <Form> (70)
Dihydrochloride

>  <CAS> (70)
95635-56-6

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

$$$$
Repaglinide.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (71)
266

>  <Formula> (71)
C27H36N2O4

>  <MolWeight> (71)
452.58574

>  <Cat> (71)
S1426

>  <Name> (71)
Repaglinide

>  <Synonyms> (71)
Prandin, GlucoNorm, NovoNorm

>  <Target> (71)
Potassium Channel

>  <Form> (71)
Free Base

>  <CAS> (71)
135062-02-1

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

$$$$
A 922500.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (72)
268

>  <Formula> (72)
C26H24N2O4

>  <MolWeight> (72)
428.47976

>  <Cat> (72)
S2674

>  <Name> (72)
A 922500

>  <Synonyms> (72)
N/A

>  <Target> (72)
Diacylglycerol Acyltransferase 1

>  <Form> (72)
Free Base

>  <CAS> (72)
959122-11-3

>  <URL> (72)
http://www.selleckchem.com/products/a-922500.html

$$$$
Voriconazole.cdx
csChFnd80/03032211292D

 25 27  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
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  2  8  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
275

>  <Formula> (73)
C16H14F3N5O

>  <MolWeight> (73)
349.3104696

>  <Cat> (73)
S1442

>  <Name> (73)
Voriconazole

>  <Synonyms> (73)
Vfend

>  <Target> (73)
P450

>  <Form> (73)
Free Base

>  <CAS> (73)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (74)
276

>  <Formula> (74)
C11H12N2O2S

>  <MolWeight> (74)
236.29018

>  <Cat> (74)
S1443

>  <Name> (74)
Zileuton

>  <Synonyms> (74)
ZYFLO

>  <Target> (74)
Lipoxygenase

>  <Form> (74)
Free Base

>  <CAS> (74)
111406-87-2

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

$$$$
Doxercalciferol.cdx
csChFnd80/03032211292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
289

>  <Formula> (75)
C28H44O2

>  <MolWeight> (75)
412.64776

>  <Cat> (75)
S1467

>  <Name> (75)
Doxercalciferol (Hectorol)

>  <Synonyms> (75)
Hectorol

>  <Target> (75)
Vitamin

>  <Form> (75)
Free Base

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

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

$$$$
Alfacalcidol.cdx
csChFnd80/03032211292D

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Vitamin

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Free Base

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41294-56-8

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

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N/A

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TGF-beta/Smad

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Free Base

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356559-20-1

>  <URL> (77)
http://www.selleckchem.com/products/SB-525334.html

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AEE788 (NVP-AEE788)

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EGFR, Flt, VEGFR, HER2

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497839-62-0

>  <URL> (78)
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593960-11-3

>  <URL> (79)
http://www.selleckchem.com/products/PIK-93.html

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 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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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
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>  <Mol_ID> (80)
308

>  <Formula> (80)
C29H27F3N6O

>  <MolWeight> (80)
532.5594896

>  <Cat> (80)
S1490

>  <Name> (80)
Ponatinib (AP24534)

>  <Synonyms> (80)
N/A 

>  <Target> (80)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (80)
Free Base

>  <CAS> (80)
943319-70-8

>  <URL> (80)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (81)
309

>  <Formula> (81)
C10H12FN5O4

>  <MolWeight> (81)
285.2317832

>  <Cat> (81)
S1491

>  <Name> (81)
Fludarabine (Fludara)

>  <Synonyms> (81)
F-ara-A, NSC 118218 

>  <Target> (81)
STAT, DNA/RNA Synthesis

>  <Form> (81)
Free Base

>  <CAS> (81)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/03032211292D

 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
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  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
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 15 11  1  0  0  0  0
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 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
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 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
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 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (82)
310

>  <Formula> (82)
C22H29FO5

>  <MolWeight> (82)
392.4610632

>  <Cat> (82)
S1500

>  <Name> (82)
Betamethasone (Celestone)

>  <Synonyms> (82)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (82)
Glucocorticoid Receptor

>  <Form> (82)
Free Base

>  <CAS> (82)
378-44-9

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

$$$$
P529.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
317

>  <Formula> (83)
C24H22O6

>  <MolWeight> (83)
406.42788

>  <Cat> (83)
S2238

>  <Name> (83)
Palomid 529

>  <Synonyms> (83)
P529

>  <Target> (83)
mTOR

>  <Form> (83)
Free Base

>  <CAS> (83)
914913-88-5

>  <URL> (83)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/03032211292D

 43 47  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (84)
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>  <Target> (84)
PI3K, mTOR

>  <Form> (84)
Free Base

>  <CAS> (84)
1349796-36-6

>  <URL> (84)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
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334

>  <Formula> (85)
C21H25ClO6

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408.8726

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S1548

>  <Name> (85)
Dapagliflozin

>  <Synonyms> (85)
BMS-512148

>  <Target> (85)
SGLT 

>  <Form> (85)
Free Base

>  <CAS> (85)
461432-26-8

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

$$$$
Clarithromycin.cdx
csChFnd80/03032211292D

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338

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C38H69NO13

>  <MolWeight> (86)
747.95336

>  <Cat> (86)
S2555

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Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (86)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (86)
P450

>  <Form> (86)
Free Base

>  <CAS> (86)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/03032211292D

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339

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C25H31N5O4

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>  <Cat> (87)
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AZD8055

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mTOR

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Free Base

>  <CAS> (87)
1009298-09-2

>  <URL> (87)
http://www.selleckchem.com/products/AZD8055.html

$$$$
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Akt, PDK-1

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1191951-57-1

>  <URL> (89)
http://www.selleckchem.com/products/PHT-427.html

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N/A 

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VEGFR, PDGFR

>  <Form> (90)
Free Base

>  <CAS> (90)
286370-15-8

>  <URL> (90)
http://www.selleckchem.com/products/KRN-633.html

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N/A

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Akt, S6 kinase

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Free Base

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857531-00-1

>  <URL> (91)
http://www.selleckchem.com/products/AT7867.html

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Pomalidomide

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CC-4047

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TNF-alpha, COX

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Free Base

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19171-19-8

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M  END
>  <Mol_ID> (93)
350

>  <Formula> (93)
C30H33N3O5S

>  <MolWeight> (93)
547.66512

>  <Cat> (93)
S1570

>  <Name> (93)
KU-60019

>  <Synonyms> (93)
N/A

>  <Target> (93)
ATM 

>  <Form> (93)
Free Base

>  <CAS> (93)
925701-49-1

>  <URL> (93)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (94)
353

>  <Formula> (94)
C31H37N5O3

>  <MolWeight> (94)
527.65718

>  <Cat> (94)
S1574

>  <Name> (94)
BIRB 796 (Doramapimod)

>  <Synonyms> (94)
N/A

>  <Target> (94)
p38 MAPK

>  <Form> (94)
Free Base

>  <CAS> (94)
285983-48-4

>  <URL> (94)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$

csChFnd80/03032211292D

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M  END
>  <Mol_ID> (95)
360

>  <Formula> (95)
C27H30Cl2F2N6O

>  <MolWeight> (95)
563.4695064

>  <Cat> (95)
S2686

>  <Name> (95)
NVP-BSK805 2HCl

>  <Synonyms> (95)
N/A

>  <Target> (95)
JAK

>  <Form> (95)
HCl

>  <CAS> (95)
1092499-93-8 (free base)

>  <URL> (95)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/03032211292D

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 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> (96)
363

>  <Formula> (96)
C22H17ClN2

>  <MolWeight> (96)
344.83678

>  <Cat> (96)
S1606

>  <Name> (96)
Clotrimazole (Canesten)

>  <Synonyms> (96)
Lotrimin, Mycelex, Canesten

>  <Target> (96)
Antifection

>  <Form> (96)
Free Base

>  <CAS> (96)
23593-75-1

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

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (97)
369

>  <Formula> (97)
C8H5F3N2OS

>  <MolWeight> (97)
234.1983096

>  <Cat> (97)
S1614

>  <Name> (97)
Riluzole (Rilutek)

>  <Synonyms> (97)
PK-26124, RP-54274, Rilutek

>  <Target> (97)
Sodium Channel

>  <Form> (97)
Free Base

>  <CAS> (97)
1744-22-5

>  <URL> (97)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03032211292D

 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> (98)
373

>  <Formula> (98)
C21H26O5

>  <MolWeight> (98)
358.42814

>  <Cat> (98)
S1622

>  <Name> (98)
Prednisone (Adasone)

>  <Synonyms> (98)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (98)
Glucocorticoid Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03032211292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (99)
374

>  <Formula> (99)
C5H9NO3S

>  <MolWeight> (99)
163.19486

>  <Cat> (99)
S1623

>  <Name> (99)
Acetylcysteine

>  <Synonyms> (99)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (99)
AChR

>  <Form> (99)
Free Base

>  <CAS> (99)
616-91-1

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/03032211292D

 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> (100)
378

>  <Formula> (100)
C24H31FO6

>  <MolWeight> (100)
434.4977432

>  <Cat> (100)
S1628

>  <Name> (100)
Triamcinolone Acetonide

>  <Synonyms> (100)
Azmacort

>  <Target> (100)
Glucocorticoid Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
76-25-5 

>  <URL> (100)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/03032211292D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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 11  1  0  0  0  0
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 13 14  1  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
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (101)
379

>  <Formula> (101)
C29H53NO5

>  <MolWeight> (101)
495.73482

>  <Cat> (101)
S1629

>  <Name> (101)
Orlistat (Alli, Xenical)

>  <Synonyms> (101)
Tetrahydrolipstatin

>  <Target> (101)
Lipase

>  <Form> (101)
Free Base

>  <CAS> (101)
96829-58-2

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

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03032211292D

 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> (102)
380

>  <Formula> (102)
C5H4N4O

>  <MolWeight> (102)
136.11146

>  <Cat> (102)
S1630

>  <Name> (102)
Allopurinol (Zyloprim)

>  <Synonyms> (102)
Aloprim

>  <Target> (102)
Others

>  <Form> (102)
Free Base

>  <CAS> (102)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03032211292D

 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> (103)
381

>  <Formula> (103)
C5H4N4NaO+

>  <MolWeight> (103)
159.10123

>  <Cat> (103)
S1631

>  <Name> (103)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (103)
 Lopurin, Zyloprim, Aloprim

>  <Target> (103)
Others

>  <Form> (103)
Sodium Salt

>  <CAS> (103)
17795-21-0

>  <URL> (103)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
Artesunate.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (104)
391

>  <Formula> (104)
C19H28O8

>  <MolWeight> (104)
384.42082

>  <Cat> (104)
S2265

>  <Name> (104)
Artesunate

>  <Synonyms> (104)
N/A

>  <Target> (104)
STAT

>  <Form> (104)
Free Base

>  <CAS> (104)
88495-63-0

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/03032211292D

 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> (105)
403

>  <Formula> (105)
C24H31ClO7

>  <MolWeight> (105)
466.95174

>  <Cat> (105)
S1669

>  <Name> (105)
Loteprednol etabonate

>  <Synonyms> (105)
Alrex, Lotemax

>  <Target> (105)
Glucocorticoid Receptor

>  <Form> (105)
Free Base

>  <CAS> (105)
82034-46-6

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03032211292D

 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> (106)
409

>  <Formula> (106)
C10H20N2S4

>  <MolWeight> (106)
296.5392

>  <Cat> (106)
S1680

>  <Name> (106)
Disulfiram (Antabuse)

>  <Synonyms> (106)
Antabuse, Antabus

>  <Target> (106)
Dehydrogenase

>  <Form> (106)
Free Base

>  <CAS> (106)
97-77-8

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/03032211292D

 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> (107)
410

>  <Formula> (107)
C7H7NO3

>  <MolWeight> (107)
153.13538

>  <Cat> (107)
S1681

>  <Name> (107)
Mesalamine (Lialda)

>  <Synonyms> (107)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (107)
I¦ÊB/IKK

>  <Form> (107)
Free Base

>  <CAS> (107)
89-57-6

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

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/03032211292D

 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
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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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    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
    8.2395    5.9849    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 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 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
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 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> (108)
412

>  <Formula> (108)
C28H37FO7

>  <MolWeight> (108)
504.5875832

>  <Cat> (108)
S1688

>  <Name> (108)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (108)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (108)
Glucocorticoid Receptor

>  <Form> (108)
Free Base

>  <CAS> (108)
5593-20-4

>  <URL> (108)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/03032211292D

 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
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    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
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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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 12 13  1  0  0  0  0
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 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
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
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 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (109)
413

>  <Formula> (109)
C22H28O5

>  <MolWeight> (109)
372.45472

>  <Cat> (109)
S1689

>  <Name> (109)
Betapar (Meprednisone)

>  <Synonyms> (109)
Betanisona

>  <Target> (109)
Glucocorticoid Receptor

>  <Form> (109)
Free Base

>  <CAS> (109)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/03032211292D

 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
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    2.4207    2.8000    0.0000 C   0  0  0  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
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   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10  5  1  0  0  0  0
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 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
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 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> (110)
414

>  <Formula> (110)
C27H37FO6

>  <MolWeight> (110)
476.5774832

>  <Cat> (110)
S1690

>  <Name> (110)
Betamethasone valerate (Betnovate)

>  <Synonyms> (110)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (110)
Glucocorticoid Receptor

>  <Form> (110)
Free Base

>  <CAS> (110)
2152-44-5 

>  <URL> (110)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03032211292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (111)
419

>  <Formula> (111)
C21H30O5

>  <MolWeight> (111)
362.4599

>  <Cat> (111)
S1696

>  <Name> (111)
Hydrocortisone (Cortisol)

>  <Synonyms> (111)
Cortisol

>  <Target> (111)
Glucocorticoid Receptor

>  <Form> (111)
Free Base

>  <CAS> (111)
50-23-7

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

$$$$
DESOWEN (desonide).cdx
csChFnd80/03032211292D

 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> (112)
420

>  <Formula> (112)
C24H32O6

>  <MolWeight> (112)
416.50728

>  <Cat> (112)
S1701

>  <Name> (112)
Desonide

>  <Synonyms> (112)
Locapred, Topifug, Tridesilon

>  <Target> (112)
Glucocorticoid Receptor

>  <Form> (112)
Free Base

>  <CAS> (112)
638-94-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03032211292D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    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 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  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
 15 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 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (113)
426

>  <Formula> (113)
C21H15N3O4

>  <MolWeight> (113)
373.3615

>  <Cat> (113)
S1712

>  <Name> (113)
Deferasirox (Exjade)

>  <Synonyms> (113)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (113)
P450 (e.g. CYP17)

>  <Form> (113)
Free Base

>  <CAS> (113)
201530-41-8

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/03032211292D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   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
    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
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   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
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    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  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
  8 11  2  0  0  0  0
 10 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  2  0  0  0  0
 10 19  2  0  0  0  0
 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 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
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (114)
430

>  <Formula> (114)
C23H28ClN3O5S

>  <MolWeight> (114)
494.00352

>  <Cat> (114)
S1716

>  <Name> (114)
Glyburide (Glibenclamide)

>  <Synonyms> (114)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (114)
Potassium Channel

>  <Form> (114)
Free Base

>  <CAS> (114)
10238-21-8 

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/03032211292D

 18 18  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 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
    3.6458    4.2073    0.0000 O   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
    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 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
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    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  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (115)
436

>  <Formula> (115)
C15H22O3

>  <MolWeight> (115)
250.33338

>  <Cat> (115)
S1729

>  <Name> (115)
Gemfibrozil (Lopid)

>  <Synonyms> (115)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (115)
PPAR

>  <Form> (115)
Free Base

>  <CAS> (115)
25812-30-0

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/03032211292D

 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> (116)
438

>  <Formula> (116)
C22H30O5

>  <MolWeight> (116)
374.4706

>  <Cat> (116)
S1733

>  <Name> (116)
Methylprednisolone

>  <Synonyms> (116)
Medrol, Solu-Medrol, Medrone

>  <Target> (116)
Glucocorticoid Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/03032211292D

 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> (117)
439

>  <Formula> (117)
C14H13N3O4S2

>  <MolWeight> (117)
351.40072

>  <Cat> (117)
S1734

>  <Name> (117)
Meloxicam (Mobic)

>  <Synonyms> (117)
Metacam, Parocin 

>  <Target> (117)
COX

>  <Form> (117)
Free Base

>  <CAS> (117)
71125-38-7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/03032211292D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    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
  7  9  2  0  0  0  0
  3 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
 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 17  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 21  1  0  0  0  0
 18 26  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  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 29  2  0  0  0  0
 31 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 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (118)
442

>  <Formula> (118)
C33H30N4O2

>  <MolWeight> (118)
514.6169

>  <Cat> (118)
S1738

>  <Name> (118)
Telmisartan (Micardis)

>  <Synonyms> (118)
Targit

>  <Target> (118)
RAAS

>  <Form> (118)
Free Base

>  <CAS> (118)
144701-48-4

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/03032211292D

 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> (119)
443

>  <Formula> (119)
C10H7N3S

>  <MolWeight> (119)
201.24768

>  <Cat> (119)
S1739

>  <Name> (119)
Thiabendazole

>  <Synonyms> (119)
Mintezol, Equizole

>  <Target> (119)
P450 (e.g. CYP17)

>  <Form> (119)
Free Base

>  <CAS> (119)
148-79-8

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/03032211292D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  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 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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  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 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 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
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (120)
448

>  <Formula> (120)
C50H46CaF2N2O8

>  <MolWeight> (120)
880.9836464

>  <Cat> (120)
S1759

>  <Name> (120)
Pitavastatin calcium (Livalo)

>  <Synonyms> (120)
Livalo

>  <Target> (120)
HMG-CoA Reductase

>  <Form> (120)
Calcium salt

>  <CAS> (120)
147526-32-7

>  <URL> (120)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03032211292D

 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> (121)
463

>  <Formula> (121)
C25H38O5

>  <MolWeight> (121)
418.56622

>  <Cat> (121)
S1792

>  <Name> (121)
Simvastatin (Zocor)

>  <Synonyms> (121)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (121)
HMG-CoA Reductase

>  <Form> (121)
Free Base

>  <CAS> (121)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/03032211292D

 25 26  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   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    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   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
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 13 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
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (122)
465

>  <Formula> (122)
C20H21ClO4

>  <MolWeight> (122)
360.83134

>  <Cat> (122)
S1794

>  <Name> (122)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (122)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (122)
NULL

>  <Form> (122)
Free Base

>  <CAS> (122)
49562-28-9

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

$$$$
RANEXA (ranolazine).cdx
csChFnd80/03032211292D

 31 33  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
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    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
  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
 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
 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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (123)
466

>  <Formula> (123)
C24H33N3O4

>  <MolWeight> (123)
427.53652

>  <Cat> (123)
S1799

>  <Name> (123)
Ranolazine (Ranexa)

>  <Synonyms> (123)
Ranexa

>  <Target> (123)
Calcium Channel

>  <Form> (123)
Free Base

>  <CAS> (123)
95635-55-5

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

$$$$
CTEP.cdx
csChFnd80/03032211292D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    4.2385    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
  1  8  1  0  0  0  0
  8  9  3  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
 14 15  1  0  0  0  0
 12 16  1  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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (124)
473

>  <Formula> (124)
C19H13ClF3N3O

>  <MolWeight> (124)
391.7742296

>  <Cat> (124)
S2861

>  <Name> (124)
CTEP (RO4956371)

>  <Synonyms> (124)
N/A

>  <Target> (124)
GluR

>  <Form> (124)
Free Base

>  <CAS> (124)
871362-31-1

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/03032211292D

 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
  2  3  1  0  0  0  0
  3  4  2  0  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
M  END
>  <Mol_ID> (125)
482

>  <Formula> (125)
C6H7N3O

>  <MolWeight> (125)
137.13928

>  <Cat> (125)
S1937

>  <Name> (125)
Isoniazid (Tubizid)

>  <Synonyms> (125)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (125)
Angiogenesis

>  <Form> (125)
Free Base

>  <CAS> (125)
54-85-3

>  <URL> (125)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
Metformin hydrochloride.cdx
csChFnd80/03032211292D

 10  8  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 N   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 N   0  0  0  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
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    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
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (126)
486

>  <Formula> (126)
C4H12ClN5

>  <MolWeight> (126)
165.62458

>  <Cat> (126)
S1950

>  <Name> (126)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (126)
Glucophage, Riomet, Diabex

>  <Target> (126)
Others

>  <Form> (126)
Hydrochloride

>  <CAS> (126)
1115-70-4

>  <URL> (126)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/03032211292D

 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
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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  2  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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 11 12  1  0  0  0  0
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 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> (127)
487

>  <Formula> (127)
C12H8O4

>  <MolWeight> (127)
216.18952

>  <Cat> (127)
S1952

>  <Name> (127)
Methoxsalen (Oxsoralen)

>  <Synonyms> (127)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (127)
P450 (e.g. CYP17)

>  <Form> (127)
Free Base

>  <CAS> (127)
298-81-7

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

$$$$
Synephrine.cdx
csChFnd80/03032211292D

 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
    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  3  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (128)
506

>  <Formula> (128)
C9H13NO2

>  <MolWeight> (128)
167.20502

>  <Cat> (128)
S2362

>  <Name> (128)
Synephrine (Oxedrine)

>  <Synonyms> (128)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (128)
Androgen Receptor

>  <Form> (128)
Free Base

>  <CAS> (128)
34520

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

$$$$
Tangeretin.cdx
csChFnd80/03032211292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  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
  7 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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (129)
507

>  <Formula> (129)
C20H20O7

>  <MolWeight> (129)
372.3686

>  <Cat> (129)
S2363

>  <Name> (129)
Tangeretin (Tangeritin)

>  <Synonyms> (129)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (129)
ROS

>  <Form> (129)
Free Base

>  <CAS> (129)
481-53-8

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

$$$$
Tanshinone I.cdx
csChFnd80/03032211292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  8  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> (130)
508

>  <Formula> (130)
C18H12O3

>  <MolWeight> (130)
276.28608

>  <Cat> (130)
S2364

>  <Name> (130)
Tanshinone I

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
Free Base

>  <CAS> (130)
568-73-0

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

$$$$
Tanshinone IIA.cdx
csChFnd80/03032211292D

 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
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 11 15  1  0  0  0  0
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  3 18  1  0  0  0  0
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 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (131)
509

>  <Formula> (131)
C19H18O3

>  <MolWeight> (131)
294.34442

>  <Cat> (131)
S2365

>  <Name> (131)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (131)
Tanshinone B, Tanshinone II

>  <Target> (131)
Lipase

>  <Form> (131)
Free Base

>  <CAS> (131)
568-72-9

>  <URL> (131)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
5-HTP.cdx
csChFnd80/03032211292D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 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
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    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (132)
516

>  <Formula> (132)
C11H12N2O3

>  <MolWeight> (132)
220.22458

>  <Cat> (132)
S2374

>  <Name> (132)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (132)
N/A 

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
56-69-9

>  <URL> (132)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Biochanin A.cdx
csChFnd80/03032211292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (133)
519

>  <Formula> (133)
C16H12O5

>  <MolWeight> (133)
284.26348

>  <Cat> (133)
S2377

>  <Name> (133)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (133)
4-Methylgenistein

>  <Target> (133)
FAAH

>  <Form> (133)
Free Base

>  <CAS> (133)
491-80-5

>  <URL> (133)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Diosmetin.cdx
csChFnd80/03032211292D

 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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
522

>  <Formula> (134)
C16H12O6

>  <MolWeight> (134)
300.26288

>  <Cat> (134)
S2380

>  <Name> (134)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (134)
Luteolin 4-methyl ether

>  <Target> (134)
P450 (e.g. CYP17)

>  <Form> (134)
Free Base

>  <CAS> (134)
520-34-3

>  <URL> (134)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/03032211292D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  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
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 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
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 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (135)
530

>  <Formula> (135)
C27H34O14

>  <MolWeight> (135)
582.55046

>  <Cat> (135)
S2389

>  <Name> (135)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (135)
Naringin DC

>  <Target> (135)
Phospholipase (e.g. PLA)

>  <Form> (135)
Free Base

>  <CAS> (135)
18916-17-1

>  <URL> (135)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/03032211292D

 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
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   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
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
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  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> (136)
531

>  <Formula> (136)
C20H22O8

>  <MolWeight> (136)
390.38388

>  <Cat> (136)
S2390

>  <Name> (136)
Polydatin(Piceid)

>  <Synonyms> (136)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (136)
Phospholipase (e.g. PLA)

>  <Form> (136)
Free Base

>  <CAS> (136)
65914-17-2

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

$$$$
Metoprolol tartrate.cdx
csChFnd80/03032211292D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  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
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (137)
532

>  <Formula> (137)
C34H56N2O12

>  <MolWeight> (137)
684.81464

>  <Cat> (137)
S1856

>  <Name> (137)
Metoprolol tartrate

>  <Synonyms> (137)
N/A

>  <Target> (137)
Adrenergic Receptor

>  <Form> (137)
Tartrate

>  <CAS> (137)
392-17-7

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/03032211292D

 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
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    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
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    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
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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
  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
 12 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 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 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> (138)
537

>  <Formula> (138)
C19H21ClN2O3S

>  <MolWeight> (138)
392.89964

>  <Cat> (138)
S2046

>  <Name> (138)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (138)
N/A 

>  <Target> (138)
P450 (e.g. CYP17)

>  <Form> (138)
Hydrochloride

>  <CAS> (138)
112529-15-4

>  <URL> (138)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/03032211292D

 75 80  0  0  0  0  0  0  0  0999 V2000
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   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4994   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3490   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (139)
GPR 

>  <Form> (139)
Hydrate

>  <CAS> (139)
1374598-80-7

>  <URL> (139)
http://www.selleckchem.com/products/tak-875.html

$$$$
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>  <Name> (140)
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>  <Synonyms> (140)
N/A 

>  <Target> (140)
CETP

>  <Form> (140)
Free Base

>  <CAS> (140)
875446-37-0

>  <URL> (140)
http://www.selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
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702675-74-9

>  <URL> (147)
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$$$$
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>  <URL> (148)
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$$$$
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M  END
>  <Mol_ID> (149)
572

>  <Formula> (149)
C24H25FO5S

>  <MolWeight> (149)
444.5157032

>  <Cat> (149)
S2760

>  <Name> (149)
Canagliflozin

>  <Synonyms> (149)
N/A

>  <Target> (149)
SGLT 

>  <Form> (149)
Free Base

>  <CAS> (149)
842133-18-0

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

$$$$
CUDC-907.cdx
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>  <Mol_ID> (150)
573

>  <Formula> (150)
C23H24N8O4S

>  <MolWeight> (150)
508.55286

>  <Cat> (150)
S2759

>  <Name> (150)
CUDC-907

>  <Synonyms> (150)
N/A

>  <Target> (150)
HDAC, PI3K

>  <Form> (150)
Free Base

>  <CAS> (150)
1339928-25-4

>  <URL> (150)
http://www.selleckchem.com/products/cudc-907.html

$$$$

csChFnd80/03032211292D

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>  <Mol_ID> (151)
574

>  <Formula> (151)
C27H33FN6O7

>  <MolWeight> (151)
572.5853232

>  <Cat> (151)
S2769

>  <Name> (151)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (151)
CHIR-258 Dilactic acid 

>  <Target> (151)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (151)
Dilactic Acid 

>  <CAS> (151)
852433-84-2

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

$$$$
SB505124.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (152)
578

>  <Formula> (152)
C20H21N3O2

>  <MolWeight> (152)
335.39964

>  <Cat> (152)
S2186

>  <Name> (152)
SB-505124

>  <Synonyms> (152)
N/A 

>  <Target> (152)
TGF-beta/Smad 

>  <Form> (152)
Free Base

>  <CAS> (152)
694433-59-5

>  <URL> (152)
http://www.selleckchem.com/products/sb-505124.html

$$$$
Nocodazole.cdx
csChFnd80/03032211292D

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Free Base

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31430-18-9

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

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Free Base

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1373615-35-0

>  <URL> (154)
http://www.selleckchem.com/products/pf-5274857.html

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Vistusertib (AZD2014)

>  <Synonyms> (155)
N/A 

>  <Target> (155)
mTOR

>  <Form> (155)
Free Base

>  <CAS> (155)
1009298-59-2

>  <URL> (155)
http://www.selleckchem.com/products/azd2014.html

$$$$
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262352-17-0

>  <URL> (156)
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M  END
>  <Mol_ID> (157)
602

>  <Formula> (157)
C17H17F2NO2

>  <MolWeight> (157)
305.3191864

>  <Cat> (157)
S2795

>  <Name> (157)
VU 0357121
VU 0357121
VU 0357121

>  <Synonyms> (157)
N/A 

>  <Target> (157)
GluR 

>  <Form> (157)
Free Base

>  <CAS> (157)
433967-28-3

>  <URL> (157)
http://www.selleckchem.com/products/vu-0357121.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (158)
604

>  <Formula> (158)
C27H44O7

>  <MolWeight> (158)
480.63406

>  <Cat> (158)
S2417

>  <Name> (158)
20-Hydroxyecdysone

>  <Synonyms> (158)
N/A 

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <CAS> (158)
5289-74-7

>  <URL> (158)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/03032211292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (159)
605

>  <Formula> (159)
C9H14ClNO2

>  <MolWeight> (159)
203.66596

>  <Cat> (159)
S2438

>  <Name> (159)
Synephrine HCl

>  <Synonyms> (159)
N/A 

>  <Target> (159)
Adrenergic Receptor

>  <Form> (159)
Hydrochloride

>  <CAS> (159)
5985-28-4

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

$$$$
Sirtinol.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    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> (160)
606

>  <Formula> (160)
C26H22N2O2

>  <MolWeight> (160)
394.46508

>  <Cat> (160)
S2804

>  <Name> (160)
Sirtinol

>  <Synonyms> (160)
N/A 

>  <Target> (160)
Sirtuin 

>  <Form> (160)
Free Base

>  <CAS> (160)
410536-97-9

>  <URL> (160)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03032211292D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    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> (161)
608

>  <Formula> (161)
C26H32N2O

>  <MolWeight> (161)
388.54508

>  <Cat> (161)
S2803

>  <Name> (161)
Galeterone (TOK-001)

>  <Synonyms> (161)
VN124-1 

>  <Target> (161)
Androgen Receptor, P450

>  <Form> (161)
Free Base

>  <CAS> (161)
851983-85-2

>  <URL> (161)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
GDC-0068.cdx
csChFnd80/03032211292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 14  7  1  0  0  0  0
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 19  9  2  0  0  0  0
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 29 24  1  0  0  0  0
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 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> (166)
620

>  <Formula> (166)
C24H26N6O2S

>  <MolWeight> (166)
462.56724

>  <Cat> (166)
S2806

>  <Name> (166)
CEP33779

>  <Synonyms> (166)
N/A

>  <Target> (166)
JAK

>  <Form> (166)
Free Base

>  <CAS> (166)
1257704-57-6

>  <URL> (166)
http://www.selleckchem.com/products/cep33779.html

$$$$
Pravastatin sodium.cdx
csChFnd80/03032211292D

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 10  5  1  0  0  0  0
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 10 14  1  1  0  0  0
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M  END
>  <Mol_ID> (167)
622

>  <Formula> (167)
C23H35NaO7

>  <MolWeight> (167)
446.50957

>  <Cat> (167)
S3036

>  <Name> (167)
Pravastatin sodium

>  <Synonyms> (167)
Selektine 

>  <Target> (167)
HMG-CoA Reductase

>  <Form> (167)
Free Base

>  <CAS> (167)
81131-70-6

>  <URL> (167)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Quercetin.cdx
csChFnd80/03032211292D

 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
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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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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (168)
625

>  <Formula> (168)
C15H10O7

>  <MolWeight> (168)
302.2357

>  <Cat> (168)
S2391

>  <Name> (168)
Quercetin (Sophoretin)

>  <Synonyms> (168)
Meletin, Quercetine

>  <Target> (168)
PI3K, PKC, Src, Sirtuin

>  <Form> (168)
Free Base

>  <CAS> (168)
117-39-5

>  <URL> (168)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
628

>  <Formula> (169)
C15H12O5

>  <MolWeight> (169)
272.25278

>  <Cat> (169)
S2394

>  <Name> (169)
Naringenin

>  <Synonyms> (169)
N/A

>  <Target> (169)
P450

>  <Form> (169)
Free Base

>  <CAS> (169)
480-41-1

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

$$$$
E7080.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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VEGFR

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Free Base

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417716-92-8

>  <URL> (170)
http://www.selleckchem.com/products/E7080.html

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Biotin (Vitamin B7)

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Vitamin

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Free Base

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58-85-5

>  <URL> (171)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

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GSK 1292263.cdx
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GSK1292263

>  <Synonyms> (172)
N/A

>  <Target> (172)
GPR 

>  <Form> (172)
Free Base

>  <CAS> (172)
1032823-75-8

>  <URL> (172)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
LDE225.cdx
csChFnd80/03032211292D

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N/A 

>  <Target> (173)
Smoothened

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Free Base

>  <CAS> (173)
956697-53-3

>  <URL> (173)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
raf265.cdx
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927880-90-8

>  <URL> (174)
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$$$$

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Raf265 derivative

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N/A

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VEGFR, Raf

>  <Form> (179)
Free Base

>  <CAS> (179)
N/A

>  <URL> (179)
http://www.selleckchem.com/products/Raf265-derivative.html

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BMS 794833

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BMS794833

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c-Met, VEGFR

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Free Base

>  <CAS> (180)
1174046-72-0

>  <URL> (180)
http://www.selleckchem.com/products/BMS-794833.html

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NVP-BHG712

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VEGFR, Src, Raf, Bcr-Abl

>  <Form> (181)
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940310-85-0

>  <URL> (181)
http://www.selleckchem.com/products/NVP-BHG712.html

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PIK-293

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N/A

>  <Target> (182)
PI3K

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Free Base

>  <CAS> (182)
900185-01-5 

>  <URL> (182)
http://www.selleckchem.com/products/PIK-293.html

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>  <Mol_ID> (183)
686

>  <Formula> (183)
C16H16N6O

>  <MolWeight> (183)
308.33784

>  <Cat> (183)
S2218

>  <Name> (183)
Torkinib (PP242)

>  <Synonyms> (183)
TORKinib 

>  <Target> (183)
mTOR

>  <Form> (183)
Free Base

>  <CAS> (183)
1092351-67-1

>  <URL> (183)
http://www.selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (184)
688

>  <Formula> (184)
C27H27N5O2

>  <MolWeight> (184)
453.53558

>  <Cat> (184)
S2220

>  <Name> (184)
SB590885

>  <Synonyms> (184)
GSK2118436 

>  <Target> (184)
Raf

>  <Form> (184)
Free Base

>  <CAS> (184)
405554-55-4 

>  <URL> (184)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (185)
689

>  <Formula> (185)
C22H18O11

>  <MolWeight> (185)
458.37172

>  <Cat> (185)
S2250

>  <Name> (185)
(-)-Epigallocatechin gallate

>  <Synonyms> (185)
EGCG

>  <Target> (185)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (185)
Free Base

>  <CAS> (185)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (186)
695

>  <Formula> (186)
C20H30O5

>  <MolWeight> (186)
350.4492

>  <Cat> (186)
S2261

>  <Name> (186)
Andrographolide

>  <Synonyms> (186)
N/A

>  <Target> (186)
NF-¦ÊB

>  <Form> (186)
Free Base

>  <CAS> (186)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (187)
696

>  <Formula> (187)
C15H10O5

>  <MolWeight> (187)
270.2369

>  <Cat> (187)
S2262

>  <Name> (187)
Apigenin

>  <Synonyms> (187)
N/A

>  <Target> (187)
P450

>  <Form> (187)
Free Base

>  <CAS> (187)
520-36-5

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

$$$$
Asiatic acid.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (188)
699

>  <Formula> (188)
C30H48O5

>  <MolWeight> (188)
488.69912

>  <Cat> (188)
S2266

>  <Name> (188)
Asiatic acid

>  <Synonyms> (188)
N/A

>  <Target> (188)
p38 MAPK

>  <Form> (188)
Free Base

>  <CAS> (188)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (189)
700

>  <Formula> (189)
C15H10O5

>  <MolWeight> (189)
270.2369

>  <Cat> (189)
S2268

>  <Name> (189)
Baicalein

>  <Synonyms> (189)
N/A

>  <Target> (189)
P450

>  <Form> (189)
Free Base

>  <CAS> (189)
491-67-8

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

$$$$
MPEP.cdx
csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (190)
701

>  <Formula> (190)
C14H11N

>  <MolWeight> (190)
193.24384

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S2809

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MPEP

>  <Synonyms> (190)
N/A 

>  <Target> (190)
GluR

>  <Form> (190)
Free Base

>  <CAS> (190)
96206-92-7

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

$$$$
Cryptotanshinone.cdx
csChFnd80/03032211292D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (191)
713

>  <Formula> (191)
C19H20O3

>  <MolWeight> (191)
296.3603

>  <Cat> (191)
S2285

>  <Name> (191)
Cryptotanshinone

>  <Synonyms> (191)
N/A

>  <Target> (191)
STAT

>  <Form> (191)
Free Base

>  <CAS> (191)
35825-57-1

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

$$$$
Fisetin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (192)
722

>  <Formula> (192)
C15H10O6

>  <MolWeight> (192)
286.2363

>  <Cat> (192)
S2298

>  <Name> (192)
Fisetin (Fustel)

>  <Synonyms> (192)
Fustel, Viset

>  <Target> (192)
Sirtuin

>  <Form> (192)
Free Base

>  <CAS> (192)
528-48-3

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

$$$$
Tolbutamide.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (193)
729

>  <Formula> (193)
C12H18N2O3S

>  <MolWeight> (193)
270.34792

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S2443

>  <Name> (193)
Tolbutamide

>  <Synonyms> (193)
N/A 

>  <Target> (193)
Potassium Channel 

>  <Form> (193)
Free Base

>  <CAS> (193)
64-77-7

>  <URL> (193)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
730

>  <Formula> (194)
C16H14O6

>  <MolWeight> (194)
302.27876

>  <Cat> (194)
S2308

>  <Name> (194)
Hesperetin

>  <Synonyms> (194)
N/A

>  <Target> (194)
Histamine Receptor

>  <Form> (194)
Free Base

>  <CAS> (194)
520-33-2

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

$$$$
Honokiol.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (195)
732

>  <Formula> (195)
C18H18O2

>  <MolWeight> (195)
266.33432

>  <Cat> (195)
S2310

>  <Name> (195)
Honokiol

>  <Synonyms> (195)
N/A

>  <Target> (195)
Akt, MEK

>  <Form> (195)
Free Base

>  <CAS> (195)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/03032211292D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (196)
735

>  <Formula> (196)
C9H9NO

>  <MolWeight> (196)
147.17386

>  <Cat> (196)
S2313

>  <Name> (196)
Indole-3-carbinol

>  <Synonyms> (196)
N/A

>  <Target> (196)
NF-¦ÊB

>  <Form> (196)
Free Base

>  <CAS> (196)
700-06-1

>  <URL> (196)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/03032211292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (197)
736

>  <Formula> (197)
C15H10O6

>  <MolWeight> (197)
286.2363

>  <Cat> (197)
S2314

>  <Name> (197)
Kaempferol

>  <Synonyms> (197)
N/A

>  <Target> (197)
Estrogen/progestogen Receptor modulator

>  <Form> (197)
Free Base

>  <CAS> (197)
520-18-3

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

$$$$
Magnolol.cdx
csChFnd80/03032211292D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (198)
741

>  <Formula> (198)
C18H18O2

>  <MolWeight> (198)
266.33432

>  <Cat> (198)
S2321

>  <Name> (198)
Magnolol

>  <Synonyms> (198)
2,2'-Bichavicol

>  <Target> (198)
NF-¦ÊB

>  <Form> (198)
Free Base

>  <CAS> (198)
528-43-8

>  <URL> (198)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Naringin.cdx
csChFnd80/03032211292D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
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M  END
>  <Mol_ID> (199)
747

>  <Formula> (199)
C27H32O14

>  <MolWeight> (199)
580.53458

>  <Cat> (199)
S2329

>  <Name> (199)
Naringin (Naringoside)

>  <Synonyms> (199)
Naringoside, Naringenine-7-rhamnosidoglucoside 

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

>  <Form> (199)
Free Base

>  <CAS> (199)
10236-47-2 

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

$$$$
Parthenolide.cdx
csChFnd80/03032211292D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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M  END
>  <Mol_ID> (200)
756

>  <Formula> (200)
C15H20O3

>  <MolWeight> (200)
248.3175

>  <Cat> (200)
S2341

>  <Name> (200)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (200)
N/A 

>  <Target> (200)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (200)
Free Base

>  <CAS> (200)
20554-84-1

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

$$$$
Phloretin.cdx
csChFnd80/03032211292D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    6.0580    3.4951    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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  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (201)
757

>  <Formula> (201)
C15H14O5

>  <MolWeight> (201)
274.26866

>  <Cat> (201)
S2342

>  <Name> (201)
Phloretin

>  <Synonyms> (201)
Dihydronaringenin

>  <Target> (201)
SGLT

>  <Form> (201)
Free Base

>  <CAS> (201)
60-82-2

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

$$$$
Phlorizin.cdx
csChFnd80/03032211292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
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M  END
>  <Mol_ID> (202)
758

>  <Formula> (202)
C21H24O10

>  <MolWeight> (202)
436.40926

>  <Cat> (202)
S2343

>  <Name> (202)
Phlorizin (Phloridzin)

>  <Synonyms> (202)
Phlorhizin, Phlorizoside 

>  <Target> (202)
SGLT

>  <Form> (202)
Free Base

>  <CAS> (202)
60-81-1

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

$$$$
Piperine.cdx
csChFnd80/03032211292D

 21 23  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
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    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> (203)
759

>  <Formula> (203)
C17H19NO3

>  <MolWeight> (203)
285.33766

>  <Cat> (203)
S2344

>  <Name> (203)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (203)
Piperin 

>  <Target> (203)
P450 (e.g. CYP17)

>  <Form> (203)
Free Base

>  <CAS> (203)
94-62-2 

>  <URL> (203)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Rutaecarpine.cdx
csChFnd80/03032211292D

 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> (204)
762

>  <Formula> (204)
C18H13N3O

>  <MolWeight> (204)
287.31532

>  <Cat> (204)
S2349

>  <Name> (204)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (204)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (204)
COX

>  <Form> (204)
Free Base

>  <CAS> (204)
84-26-4

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

$$$$
Dihydromyricetin.cdx
csChFnd80/03032211292D

 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> (205)
766

>  <Formula> (205)
C15H12O8

>  <MolWeight> (205)
320.25098

>  <Cat> (205)
S2399

>  <Name> (205)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (205)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <CAS> (205)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/03032211292D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    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  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    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
  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  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (206)
767

>  <Formula> (206)
C9H9NaO5

>  <MolWeight> (206)
220.15453

>  <Cat> (206)
S2401

>  <Name> (206)
Sodium Danshensu

>  <Synonyms> (206)
N/A

>  <Target> (206)
P450

>  <Form> (206)
Sodium Salt

>  <CAS> (206)
67920-52-9

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

$$$$
Chrysophanic acid.cdx
csChFnd80/03032211292D

 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> (207)
770

>  <Formula> (207)
C15H10O4

>  <MolWeight> (207)
254.2375

>  <Cat> (207)
S2406

>  <Name> (207)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (207)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (207)
EGFR, mTOR

>  <Form> (207)
Free Base

>  <CAS> (207)
481-74-3

>  <URL> (207)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/03032211292D

 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> (208)
771

>  <Formula> (208)
C15H24O2

>  <MolWeight> (208)
236.34986

>  <Cat> (208)
S2407

>  <Name> (208)
Curcumol

>  <Synonyms> (208)
N/A

>  <Target> (208)
JAK

>  <Form> (208)
Free Base

>  <CAS> (208)
4871-97-0

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

$$$$
Amfebutamone HCl.cdx
csChFnd80/03032211292D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    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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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  7  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (209)
773

>  <Formula> (209)
C13H19Cl2NO

>  <MolWeight> (209)
276.20206

>  <Cat> (209)
S2452

>  <Name> (209)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (209)
Wellbutrin, Zyban, Budeprion

>  <Target> (209)
Dopamine Receptor

>  <Form> (209)
Hydrochloride

>  <CAS> (209)
31677-93-7

>  <URL> (209)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Clonidine HCl.cdx
csChFnd80/03032211292D

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    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    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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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  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
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (210)
779

>  <Formula> (210)
C9H10Cl3N3

>  <MolWeight> (210)
266.5548

>  <Cat> (210)
S2458

>  <Name> (210)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (210)
Catapres

>  <Target> (210)
Adrenergic Receptor

>  <Form> (210)
Hydrochloride

>  <CAS> (210)
4205-91-8

>  <URL> (210)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/03032211292D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (211)
782

>  <Formula> (211)
C19H28O2

>  <MolWeight> (211)
288.42442

>  <Cat> (211)
S2604

>  <Name> (211)
Dehydroepiandrosterone (DHEA)

>  <Synonyms> (211)
DHEA

>  <Target> (211)
Androgen Receptor

>  <Form> (211)
Free Base

>  <CAS> (211)
53-43-0

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

$$$$
TG1012009.cdx
csChFnd80/03032211292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (212)
796

>  <Formula> (212)
C26H35N7O2S

>  <MolWeight> (212)
509.6668

>  <Cat> (212)
S2692

>  <Name> (212)
TG101209

>  <Synonyms> (212)
N/A

>  <Target> (212)
Flt, JAK, c-RET

>  <Form> (212)
Free Base

>  <CAS> (212)
936091-14-4

>  <URL> (212)
http://www.selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/03032211292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (213)
797

>  <Formula> (213)
C25H24F2N2O3

>  <MolWeight> (213)
438.4664664

>  <Cat> (213)
S2694

>  <Name> (213)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (213)
N/A

>  <Target> (213)
FXR

>  <Form> (213)
Free Base

>  <CAS> (213)
629664-81-9

>  <URL> (213)
http://www.selleckchem.com/products/way-362450.html

$$$$
nateglinide.cdx
csChFnd80/03032211292D

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    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
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    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
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 14 15  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (214)
804

>  <Formula> (214)
C19H27NO3

>  <MolWeight> (214)
317.42258

>  <Cat> (214)
S2489

>  <Name> (214)
Nateglinide (Starlix)

>  <Synonyms> (214)
Starlix

>  <Target> (214)
Potassium Channel

>  <Form> (214)
Free Base

>  <CAS> (214)
105816-04-4

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

$$$$
Olanzapine.cdx
csChFnd80/03032211292D

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    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4536    5.8254    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  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  3  1  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
 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (215)
807

>  <Formula> (215)
C17H20N4S

>  <MolWeight> (215)
312.4325

>  <Cat> (215)
S2493

>  <Name> (215)
Olanzapine (Zyprexa)

>  <Synonyms> (215)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (215)
5-HT Receptor, Dopamine Receptor

>  <Form> (215)
Free Base

>  <CAS> (215)
132539-06-1

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

$$$$
Ozagrel.cdx
csChFnd80/03032211292D

 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
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    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (216)
809

>  <Formula> (216)
C13H12N2O2

>  <MolWeight> (216)
228.24658

>  <Cat> (216)
S2496

>  <Name> (216)
Ozagrel

>  <Synonyms> (216)
OKY 046 

>  <Target> (216)
Factor Xa

>  <Form> (216)
Free Base

>  <CAS> (216)
82571-53-7

>  <URL> (216)
http://www.selleckchem.com/products/Ozagrel.html

$$$$
GSK2126458.cdx
csChFnd80/03032211292D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (217)
811

>  <Formula> (217)
C25H17F2N5O3S

>  <MolWeight> (217)
505.4959864

>  <Cat> (217)
S2658

>  <Name> (217)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (217)
N/A 

>  <Target> (217)
PI3K, mTOR

>  <Form> (217)
Free Base

>  <CAS> (217)
1086062-66-9 

>  <URL> (217)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (218)
815

>  <Formula> (218)
C22H23N3O7S

>  <MolWeight> (218)
473.49892

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PPAR

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155141-29-0

>  <URL> (218)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

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841

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C22H18FN7O

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CAL-101 (GS-1101)

>  <Synonyms> (219)
CAL101

>  <Target> (219)
PI3K 

>  <Form> (219)
Free Base

>  <CAS> (219)
870281-82-6

>  <URL> (219)
http://www.selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (220)
843

>  <Formula> (220)
C28H23N7O2

>  <MolWeight> (220)
489.52792

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S2227

>  <Name> (220)
PIK-294

>  <Synonyms> (220)
N/A 

>  <Target> (220)
PI3K 

>  <Form> (220)
Free Base

>  <CAS> (220)
900185-02-6

>  <URL> (220)
http://www.selleckchem.com/products/PIK-294.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (221)
845

>  <Formula> (221)
C20H16ClN5O3

>  <MolWeight> (221)
409.82574

>  <Cat> (221)
S2231

>  <Name> (221)
Telatinib (BAY 57-9352)

>  <Synonyms> (221)
N/A 

>  <Target> (221)
VEGFR, PDGFR, c-Kit

>  <Form> (221)
Free Base

>  <CAS> (221)
332012-40-5

>  <URL> (221)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/03032211292D

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 10  5  1  0  0  0  0
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 16 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
846

>  <Formula> (222)
C28H34O15

>  <MolWeight> (222)
610.56056

>  <Cat> (222)
S2332

>  <Name> (222)
Neohesperidin

>  <Synonyms> (222)
N/A

>  <Target> (222)
ROS

>  <Form> (222)
Free Base

>  <CAS> (222)
13241-33-3 

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/03032211292D

 16 15  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
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M  END
>  <Mol_ID> (223)
849

>  <Formula> (223)
C10H16ClN5

>  <MolWeight> (223)
241.72054

>  <Cat> (223)
S2542

>  <Name> (223)
Phenformin hydrochloride 

>  <Synonyms> (223)
N/A

>  <Target> (223)
AMPK

>  <Form> (223)
Hydrochloride 

>  <CAS> (223)
834-28-6

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

$$$$
OSI-027.cdx
csChFnd80/03032211292D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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 12  7  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 11  2  0  0  0  0
 14 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
 12 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 12  1  0  0  0  0
 17 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (224)
854

>  <Formula> (224)
C21H22N6O3

>  <MolWeight> (224)
406.43778

>  <Cat> (224)
S2624

>  <Name> (224)
OSI-027

>  <Synonyms> (224)
N/A 

>  <Target> (224)
mTOR

>  <Form> (224)
Free Base

>  <CAS> (224)
936890-98-1

>  <URL> (224)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/03032211292D

 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
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
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M  END
>  <Mol_ID> (225)
855

>  <Formula> (225)
C17H17N7

>  <MolWeight> (225)
319.36378

>  <Cat> (225)
S2622

>  <Name> (225)
PP-121

>  <Synonyms> (225)
N/A

>  <Target> (225)
DNA-PK, mTOR, PDGF

>  <Form> (225)
Free Base

>  <CAS> (225)
1092788-83-4

>  <URL> (225)
http://www.selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/03032211292D

 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
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    6.0580    0.7000    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  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
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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
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 24  1  0  0  0  0
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  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (226)
862

>  <Formula> (226)
C23H30O6

>  <MolWeight> (226)
402.4807

>  <Cat> (226)
S2559

>  <Name> (226)
Cortisone acetate (Cortone)

>  <Synonyms> (226)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (226)
Glucocorticoid Receptor

>  <Form> (226)
Free Base

>  <CAS> (226)
18357

>  <URL> (226)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/03032211292D

 16 15  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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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (227)
863

>  <Formula> (227)
C11H18ClNO3

>  <MolWeight> (227)
247.71852

>  <Cat> (227)
S2566

>  <Name> (227)
Isoprenaline hydrochloride

>  <Synonyms> (227)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747 

>  <Target> (227)
Adrenergic Receptor

>  <Form> (227)
Hydrochloride

>  <CAS> (227)
51-30-9

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

$$$$
Rosiglitazone.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (228)
864

>  <Formula> (228)
C18H19N3O3S

>  <MolWeight> (228)
357.42676

>  <Cat> (228)
S2556

>  <Name> (228)
Rosiglitazone (Avandia)

>  <Synonyms> (228)
Avandia, BRL-49653

>  <Target> (228)
PPAR

>  <Form> (228)
Free Base

>  <CAS> (228)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/03032211292D

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 17  8  1  0  0  0  0
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 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (229)
865

>  <Formula> (229)
C18H21F3N6O2

>  <MolWeight> (229)
410.3935496

>  <Cat> (229)
S2247

>  <Name> (229)
BKM120 (NVP-BKM120)

>  <Synonyms> (229)
N/A 

>  <Target> (229)
PI3K

>  <Form> (229)
Free Base

>  <CAS> (229)
944396-07-0

>  <URL> (229)
http://www.selleckchem.com/products/BKM-120.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/03032211292D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (230)
867

>  <Formula> (230)
C33H32Cl2F3NO3

>  <MolWeight> (230)
618.5132896

>  <Cat> (230)
S2630

>  <Name> (230)
GW3965 HCl

>  <Synonyms> (230)
GW-3965

>  <Target> (230)
Liver X Receptor

>  <Form> (230)
hydrochloride

>  <CAS> (230)
405911-17-3

>  <URL> (230)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/03032211292D

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HSP

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Free Base

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908112-43-6

>  <URL> (241)
http://www.selleckchem.com/products/snx-2112.html

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>  <Synonyms> (242)
N/A 

>  <Target> (242)
mTOR

>  <Form> (242)
Free Base

>  <CAS> (242)
1062159-35-6 

>  <URL> (242)
http://www.selleckchem.com/products/way-600.html

$$$$
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>  <Formula> (243)
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>  <MolWeight> (243)
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>  <Cat> (243)
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>  <Synonyms> (243)
N/A

>  <Target> (243)
mTOR

>  <Form> (243)
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>  <CAS> (243)
1144068-46-1

>  <URL> (243)
http://www.selleckchem.com/products/wye-125132.html

$$$$
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Tosylate

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94055-76-2

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IGF-1R

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Glucocorticoid Receptor

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356-12-7

>  <URL> (247)
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M  END
>  <Mol_ID> (248)
904

>  <Formula> (248)
C21H20O6

>  <MolWeight> (248)
368.3799

>  <Cat> (248)
S1848

>  <Name> (248)
Curcumin

>  <Synonyms> (248)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (248)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (248)
Free Base

>  <CAS> (248)
458-37-7

>  <URL> (248)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Prednisolone acetate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (249)
907

>  <Formula> (249)
C23H30O6

>  <MolWeight> (249)
402.4807

>  <Cat> (249)
S2570

>  <Name> (249)
Prednisolone acetate (Omnipred)

>  <Synonyms> (249)
Omnipred

>  <Target> (249)
Glucocorticoid Receptor

>  <Form> (249)
Free Base

>  <CAS> (249)
52-21-1

>  <URL> (249)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Clinofbrate.cdx
csChFnd80/03032211292D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (250)
909

>  <Formula> (250)
C28H36O6

>  <MolWeight> (250)
468.58184

>  <Cat> (250)
S2664

>  <Name> (250)
Clinofibrate

>  <Synonyms> (250)
Lipoclin

>  <Target> (250)
RAAS

>  <Form> (250)
Free Base

>  <CAS> (250)
30299-08-2

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

$$$$
ICG001.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (251)
911

>  <Formula> (251)
C33H32N4O4

>  <MolWeight> (251)
548.63158

>  <Cat> (251)
S2662

>  <Name> (251)
ICG-001

>  <Synonyms> (251)
N/A

>  <Target> (251)
Wnt/beta-catenin

>  <Form> (251)
Free Base

>  <CAS> (251)
780757-88-2

>  <URL> (251)
http://www.selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (256)
931

>  <Formula> (256)
C15H19N7O3S

>  <MolWeight> (256)
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S2699

>  <Name> (256)
CH5132799

>  <Synonyms> (256)
N/A

>  <Target> (256)
PI3K, mTOR

>  <Form> (256)
Free Base

>  <CAS> (256)
1007207-67-1

>  <URL> (256)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (257)
932

>  <Formula> (257)
C23H30N8O3S

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498.6011

>  <Cat> (257)
S2696

>  <Name> (257)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (257)
N/A 

>  <Target> (257)
mTOR, PI3K

>  <Form> (257)
Free Base

>  <CAS> (257)
1032754-93-0

>  <URL> (257)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (258)
935

>  <Formula> (258)
C24H26N2O4

>  <MolWeight> (258)
406.47424

>  <Cat> (258)
S1831

>  <Name> (258)
Carvedilol

>  <Synonyms> (258)
Coreg, Dilatrend

>  <Target> (258)
Adrenergic Receptor

>  <Form> (258)
Free Base

>  <CAS> (258)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (259)
936

>  <Formula> (259)
C9H14ClNO2

>  <MolWeight> (259)
203.66596

>  <Cat> (259)
S2569

>  <Name> (259)
Phenylephrine hydrochloride

>  <Synonyms> (259)
N/A

>  <Target> (259)
Adrenergic Receptor

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
61-76-7

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

$$$$
PH797804.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (260)
942

>  <Formula> (260)
C22H19BrF2N2O3

>  <MolWeight> (260)
477.2986664

>  <Cat> (260)
S2726

>  <Name> (260)
PH-797804

>  <Synonyms> (260)
N/A

>  <Target> (260)
p38 MAPK

>  <Form> (260)
Free Base

>  <CAS> (260)
586379-66-0

>  <URL> (260)
http://www.selleckchem.com/products/ph-797804.html

$$$$
SB415286.cdx
csChFnd80/03032211292D

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264218-23-7

>  <URL> (261)
http://www.selleckchem.com/products/sb-415286.html

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mTOR 

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Free Base

>  <CAS> (262)
1224844-38-5

>  <URL> (262)
http://www.selleckchem.com/products/ink128.html

$$$$
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mTOR, PI3K, Akt

>  <Form> (263)
Free Base

>  <CAS> (263)
1013101-36-4 

>  <URL> (263)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
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Glucocorticoid Receptor

>  <Form> (264)
Free Base

>  <CAS> (264)
80474-14-2

>  <URL> (264)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
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   10.3395    7.1974    0.0000 Cl  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
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    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
 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> (265)
967

>  <Formula> (265)
C27H30Cl2O6

>  <MolWeight> (265)
521.4295

>  <Cat> (265)
S1987

>  <Name> (265)
Mometasone furoate

>  <Synonyms> (265)
N/A

>  <Target> (265)
Glucocorticoid Receptor

>  <Form> (265)
Furoate

>  <CAS> (265)
83919-23-7

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

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/03032211292D

 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
  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
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (266)
969

>  <Formula> (266)
C8H12ClNO3

>  <MolWeight> (266)
205.63878

>  <Cat> (266)
S3113

>  <Name> (266)
Pyridoxine hydrochloride

>  <Synonyms> (266)
N/A 

>  <Target> (266)
Vitamin

>  <Form> (266)
Hydrochloride

>  <CAS> (266)
58-56-0

>  <URL> (266)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Clobetasol propionate.cdx
csChFnd80/03032211292D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (267)
987

>  <Formula> (267)
C25H32ClFO5

>  <MolWeight> (267)
466.9699832

>  <Cat> (267)
S2584

>  <Name> (267)
Clobetasol propionate

>  <Synonyms> (267)
N/A

>  <Target> (267)
Glucocorticoid Receptor

>  <Form> (267)
Free Base

>  <CAS> (267)
25122-46-7

>  <URL> (267)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/03032211292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (268)
988

>  <Formula> (268)
C15H10Cl2N2O2

>  <MolWeight> (268)
321.1581

>  <Cat> (268)
S2610

>  <Name> (268)
Lonidamine

>  <Synonyms> (268)
N/A

>  <Target> (268)
Others

>  <Form> (268)
Free Base

>  <CAS> (268)
50264-69-2

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

$$$$
Pioglitazone.cdx
csChFnd80/03032211292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   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
  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
 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
 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
M  END
>  <Mol_ID> (269)
992

>  <Formula> (269)
C19H20N2O3S

>  <MolWeight> (269)
356.4387

>  <Cat> (269)
S2590

>  <Name> (269)
Pioglitazone (Actos)

>  <Synonyms> (269)
N/A 

>  <Target> (269)
PPAR

>  <Form> (269)
Free Base

>  <CAS> (269)
111025-46-8

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

$$$$
Idebenone.cdx
csChFnd80/03032211292D

 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
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    0.7000    0.0000 O   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
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   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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M  END
>  <Mol_ID> (270)
1004

>  <Formula> (270)
C19H30O5

>  <MolWeight> (270)
338.4385

>  <Cat> (270)
S2605

>  <Name> (270)
Idebenone

>  <Synonyms> (270)
N/A

>  <Target> (270)
ROS

>  <Form> (270)
Free Base

>  <CAS> (270)
58186-27-9

>  <URL> (270)
http://www.selleckchem.com/products/idebenone.html

$$$$
Memantine HCl.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (271)
1015

>  <Formula> (271)
C12H22ClN

>  <MolWeight> (271)
215.76278

>  <Cat> (271)
S2043

>  <Name> (271)
Memantine hydrochloride (Namenda)

>  <Synonyms> (271)
N/A 

>  <Target> (271)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (271)
Hydrochloride

>  <CAS> (271)
41100-52-1

>  <URL> (271)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (272)
1016

>  <Formula> (272)
C19H19N5OS

>  <MolWeight> (272)
365.45206

>  <Cat> (272)
S2828

>  <Name> (272)
JNJ 1661010

>  <Synonyms> (272)
N/A 

>  <Target> (272)
FAAH

>  <Form> (272)
Free Base

>  <CAS> (272)
681136-29-8

>  <URL> (272)
http://www.selleckchem.com/products/jnj-1661010.html

$$$$
Thalidomide.cdx
csChFnd80/03032211292D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (273)
1020

>  <Formula> (273)
C13H10N2O4

>  <MolWeight> (273)
258.2295

>  <Cat> (273)
S1193

>  <Name> (273)
Thalidomide

>  <Synonyms> (273)
Thalomid 

>  <Target> (273)
E3 Ligase ,TNF-alpha

>  <Form> (273)
Free Base

>  <CAS> (273)
50-35-1

>  <URL> (273)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (274)
1021

>  <Formula> (274)
C23H36N2O2

>  <MolWeight> (274)
372.54414

>  <Cat> (274)
S1197

>  <Name> (274)
Finasteride

>  <Synonyms> (274)
N/A 

>  <Target> (274)
5-alpha Reductase

>  <Form> (274)
Free Base

>  <CAS> (274)
98319-26-7

>  <URL> (274)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/03032211292D

 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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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (275)
1022

>  <Formula> (275)
C22H35NO8

>  <MolWeight> (275)
441.5152

>  <Cat> (275)
S1206

>  <Name> (275)
Bisoprolol fumarate

>  <Synonyms> (275)
EMD33512

>  <Target> (275)
Adrenergic Receptor

>  <Form> (275)
fumarate

>  <CAS> (275)
104344-23-2

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

$$$$
Acarbose.cdx
csChFnd80/03032211292D

 44 47  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
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  3  4  1  0  0  0  0
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 10  7  1  6  0  0  0
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 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
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 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  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  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
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (276)
1026

>  <Formula> (276)
C25H43NO18

>  <MolWeight> (276)
645.60482

>  <Cat> (276)
S1271

>  <Name> (276)
Acarbose

>  <Synonyms> (276)
Prandase, Precose, Glucobay, Bay-g 5421 

>  <Target> (276)
Others

>  <Form> (276)
Free Base

>  <CAS> (276)
56180-94-0

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

$$$$
ADX47273.cdx
csChFnd80/03032211292D

 27 30  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 F   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 N   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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 16  1  0  0  0  0
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1030

>  <Formula> (277)
C20H17F2N3O2

>  <MolWeight> (277)
369.3646864

>  <Cat> (277)
S2690

>  <Name> (277)
ADX-47273

>  <Synonyms> (277)
N/A 

>  <Target> (277)
GluR

>  <Form> (277)
Free Base

>  <CAS> (277)
851881-60-2

>  <URL> (277)
http://www.selleckchem.com/products/adx-47273.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/03032211292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  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
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1032

>  <Formula> (278)
C18H30ClNO3

>  <MolWeight> (278)
343.8887

>  <Cat> (278)
S1827

>  <Name> (278)
Betaxolol hydrochloride (Betoptic)

>  <Synonyms> (278)
Lokren ,Kerlone 

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
63659-19-8

>  <URL> (278)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/03032211292D

 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
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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  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> (279)
1033

>  <Formula> (279)
C7H6NaO3

>  <MolWeight> (279)
161.11051

>  <Cat> (279)
S3137

>  <Name> (279)
Sodium salicylate

>  <Synonyms> (279)
N/A 

>  <Target> (279)
NF-¦ÊB

>  <Form> (279)
sodium salt

>  <CAS> (279)
54-21-7

>  <URL> (279)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/03032211292D

 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
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (280)
1036

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C12H10FN3O2S

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IKK

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Free Base

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507475-17-4

>  <URL> (280)
http://www.selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/03032211292D

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1059

>  <Formula> (281)
C22H24N4O4

>  <MolWeight> (281)
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S1462

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AZD6482

>  <Synonyms> (281)
N/A 

>  <Target> (281)
PI3K

>  <Form> (281)
Free Base

>  <CAS> (281)
1173900-33-8

>  <URL> (281)
http://www.selleckchem.com/products/azd6482.html

$$$$
Ascorbic acid.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (282)
1067

>  <Formula> (282)
C6H8O6

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176.12412

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S3114

>  <Name> (282)
Vitamin C (Ascorbic acid)

>  <Synonyms> (282)
N/A 

>  <Target> (282)
Vitamin

>  <Form> (282)
Free Base

>  <CAS> (282)
50-81-7

>  <URL> (282)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Azilsartan.cdx
csChFnd80/03032211292D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (283)
1071

>  <Formula> (283)
C25H20N4O5

>  <MolWeight> (283)
456.4501

>  <Cat> (283)
S3046

>  <Name> (283)
Azilsartan (TAK-536)

>  <Synonyms> (283)
N/A 

>  <Target> (283)
RAAS

>  <Form> (283)
Free Base

>  <CAS> (283)
147403-03-0

>  <URL> (283)
http://www.selleckchem.com/products/azilsartan-tak-536.html

$$$$
Semaxanib.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (284)
1074

>  <Formula> (284)
C15H14N2O

>  <MolWeight> (284)
238.28446

>  <Cat> (284)
S2845

>  <Name> (284)
Semaxanib (SU5416)

>  <Synonyms> (284)
N/A 

>  <Target> (284)
VEGFR

>  <Form> (284)
Free Base

>  <CAS> (284)
194413-58-6

>  <URL> (284)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (289)
1087

>  <Formula> (289)
C16H14BrN3O3

>  <MolWeight> (289)
376.20466

>  <Cat> (289)
S2867

>  <Name> (289)
WHI-P154

>  <Synonyms> (289)
N/A

>  <Target> (289)
JAK, EGFR

>  <Form> (289)
Free Base

>  <CAS> (289)
211555-04-3

>  <URL> (289)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (290)
1091

>  <Formula> (290)
C22H34O7

>  <MolWeight> (290)
410.50116

>  <Cat> (290)
S2449

>  <Name> (290)
Forskolin

>  <Synonyms> (290)
Coleonol

>  <Target> (290)
cAMP

>  <Form> (290)
Free Base

>  <CAS> (290)
66575-29-9

>  <URL> (290)
http://www.selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/03032211292D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (291)
1097

>  <Formula> (291)
C28H37ClO7

>  <MolWeight> (291)
521.04218

>  <Cat> (291)
S3078

>  <Name> (291)
Beclomethasone dipropionate 

>  <Synonyms> (291)
Beclometasone dipropionate

>  <Target> (291)
Glucocorticoid Receptor

>  <Form> (291)
Free Base

>  <CAS> (291)
1327543

>  <URL> (291)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Pircetam.cdx
csChFnd80/03032211292D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (292)
1099

>  <Formula> (292)
C6H10N2O2

>  <MolWeight> (292)
142.1558

>  <Cat> (292)
S3070

>  <Name> (292)
Piracetam

>  <Synonyms> (292)
N/A

>  <Target> (292)
GluR

>  <Form> (292)
Free Base

>  <CAS> (292)
7491-74-9

>  <URL> (292)
http://www.selleckchem.com/products/piracetam.html

$$$$
Acesulfame potassium.cdx
csChFnd80/03032211292D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
1103

>  <Formula> (293)
C4H5KNO4S

>  <MolWeight> (293)
202.2501

>  <Cat> (293)
S2884

>  <Name> (293)
Acesulfame Potassium 

>  <Synonyms> (293)
N/A

>  <Target> (293)
Others

>  <Form> (293)
Potassium Salt

>  <CAS> (293)
55589-62-3

>  <URL> (293)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Camostat mesilate.cdx
csChFnd80/03032211292D

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 30 31  1  0  0  0  0
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 30 33  2  0  0  0  0
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M  END
>  <Mol_ID> (294)
1111

>  <Formula> (294)
C21H26N4O8S

>  <MolWeight> (294)
494.51814

>  <Cat> (294)
S2874

>  <Name> (294)
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>  <Synonyms> (294)
N/A

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HCV Protease

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Mesilate

>  <CAS> (294)
59721-29-8

>  <URL> (294)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

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162831-31-4

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1121

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C20H24O6

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Triptolide

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N/A

>  <Target> (299)
NF-¦ÊB

>  <Form> (299)
Free Base

>  <CAS> (299)
38748-32-2

>  <URL> (299)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/03032211292D

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C12H11NO

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Pirfenidone

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TGF-beta/Smad

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53179-13-8

>  <URL> (300)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
VU 0361737.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (301)
1125

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C13H11ClN2O2

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VU 0361737

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N/A

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GluR

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Free Base

>  <CAS> (301)
1161205-04-4

>  <URL> (301)
http://www.selleckchem.com/products/vu-0361737.html

$$$$
ZM323881 HCl.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (302)
1131

>  <Formula> (302)
C22H19ClFN3O2

>  <MolWeight> (302)
411.8565632

>  <Cat> (302)
S2896

>  <Name> (302)
ZM 323881 HCl

>  <Synonyms> (302)
N/A

>  <Target> (302)
VEGFR

>  <Form> (302)
Hydrochloride

>  <CAS> (302)
193000-39-4

>  <URL> (302)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (303)
1132

>  <Formula> (303)
C16H13ClFN3O2

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ZM 306416

>  <Synonyms> (303)
N/A

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VEGFR

>  <Form> (303)
Free Base

>  <CAS> (303)
690206-97-4

>  <URL> (303)
http://www.selleckchem.com/products/zm-306416.html

$$$$
Lumiracoxib.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (304)
1135

>  <Formula> (304)
C15H13ClFNO2

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293.7206232

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S2903

>  <Name> (304)
Lumiracoxib (COX-189)

>  <Synonyms> (304)
N/A

>  <Target> (304)
COX

>  <Form> (304)
Free Base

>  <CAS> (304)
220991-20-8

>  <URL> (304)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (305)
1142

>  <Formula> (305)
C19H30ClN5O6

>  <MolWeight> (305)
459.9244

>  <Cat> (305)
S2059

>  <Name> (305)
Terazosin HCl Dihydrate

>  <Synonyms> (305)
N/A

>  <Target> (305)
Adrenergic Receptor

>  <Form> (305)
HCl & Dihydrate

>  <CAS> (305)
70024-40-7

>  <URL> (305)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Betaxolol.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (306)
1144

>  <Formula> (306)
C18H29NO3

>  <MolWeight> (306)
307.42776

>  <Cat> (306)
S2091

>  <Name> (306)
Betaxolol (Betoptic)

>  <Synonyms> (306)
N/A

>  <Target> (306)
Adrenergic Receptor

>  <Form> (306)
Free Base

>  <CAS> (306)
659-18-7

>  <URL> (306)
http://www.selleckchem.com/products/betaxolol-betoptic.html

$$$$
GW9662.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (307)
1151

>  <Formula> (307)
C13H9ClN2O3

>  <MolWeight> (307)
276.67516

>  <Cat> (307)
S2915

>  <Name> (307)
GW9662

>  <Synonyms> (307)
N/A

>  <Target> (307)
PPAR

>  <Form> (307)
Free Base

>  <CAS> (307)
22978-25-2

>  <URL> (307)
http://www.selleckchem.com/products/gw9662.html

$$$$
Salubrinal.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (308)
1159

>  <Formula> (308)
C21H17Cl3N4OS

>  <MolWeight> (308)
479.80988

>  <Cat> (308)
S2923

>  <Name> (308)
Salubrinal

>  <Synonyms> (308)
N/A

>  <Target> (308)
PERK

>  <Form> (308)
Free Base

>  <CAS> (308)
137975-06-5

>  <URL> (308)
http://www.selleckchem.com/products/salubrinal.html

$$$$
TAK 715.cdx
csChFnd80/03032211292D

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 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
 17 28  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (309)
1163

>  <Formula> (309)
C24H21N3OS

>  <MolWeight> (309)
399.50804

>  <Cat> (309)
S2928

>  <Name> (309)
TAK 715

>  <Synonyms> (309)
N/A 

>  <Target> (309)
p38 MAPK

>  <Form> (309)
Free Base

>  <CAS> (309)
303162-79-0

>  <URL> (309)
http://www.selleckchem.com/products/tak-715.html

$$$$
H-89.cdx
csChFnd80/03032211292D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
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 11 13  2  0  0  0  0
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 20 21  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (310)
1169

>  <Formula> (310)
C20H22BrCl2N3O2S

>  <MolWeight> (310)
519.28258

>  <Cat> (310)
S1582

>  <Name> (310)
H 89 2HCl

>  <Synonyms> (310)
N/A

>  <Target> (310)
S6 Kinase

>  <Form> (310)
Dihydrochloride

>  <CAS> (310)
130964-39-5

>  <URL> (310)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03032211292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0453    3.5000    0.0000 H   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
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  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  2  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
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    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
    2.4165    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  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
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  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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 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (311)
1192

>  <Formula> (311)
C24H36O5

>  <MolWeight> (311)
404.53964

>  <Cat> (311)
S2061

>  <Name> (311)
Lovastatin (Mevacor)

>  <Synonyms> (311)
N/A

>  <Target> (311)
HMG-CoA Reductase

>  <Form> (311)
Free Base

>  <CAS> (311)
75330-75-5

>  <URL> (311)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/03032211292D

 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
    3.6373    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
    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
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  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> (312)
1193

>  <Formula> (312)
C5H9NO3S

>  <MolWeight> (312)
163.19486

>  <Cat> (312)
S2062

>  <Name> (312)
Tiopronin (Thiola)

>  <Synonyms> (312)
N/A

>  <Target> (312)
ROS

>  <Form> (312)
Free Base

>  <CAS> (312)
19392

>  <URL> (312)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/03032211292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
  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
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 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
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (313)
1199

>  <Formula> (313)
C18H20ClN3O3S

>  <MolWeight> (313)
393.8877

>  <Cat> (313)
S2075

>  <Name> (313)
Rosiglitazone HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
PPAR

>  <Form> (313)
HCl

>  <CAS> (313)
302543-62-0

>  <URL> (313)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/03032211292D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   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
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7762    5.3632    0.0000 C   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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   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (314)
1200

>  <Formula> (314)
C66H68CaF2N4O10

>  <MolWeight> (314)
1155.3417264

>  <Cat> (314)
S2077

>  <Name> (314)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (314)
N/A

>  <Target> (314)
HMG-CoA Reductase

>  <Form> (314)
Calcium 

>  <CAS> (314)
134523-03-8

>  <URL> (314)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (315)
1219

>  <Formula> (315)
C24H30F2O6

>  <MolWeight> (315)
452.4882064

>  <Cat> (315)
S2470

>  <Name> (315)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (315)
Flucort-N

>  <Target> (315)
Glucocorticoid Receptor

>  <Form> (315)
Free Base

>  <CAS> (315)
67-73-2

>  <URL> (315)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
1230

>  <Formula> (316)
C21H23N7O2S

>  <MolWeight> (316)
437.51802

>  <Cat> (316)
S3012

>  <Name> (316)
Pazopanib

>  <Synonyms> (316)
N/A

>  <Target> (316)
VEGFR

>  <Form> (316)
Free Base

>  <CAS> (316)
444731-52-6

>  <URL> (316)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/03032211292D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (317)
1232

>  <Formula> (317)
C9H8O4

>  <MolWeight> (317)
180.15742

>  <Cat> (317)
S3017

>  <Name> (317)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (317)
N/A

>  <Target> (317)
COX

>  <Form> (317)
Free Base

>  <CAS> (317)
50-78-2

>  <URL> (317)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
LY 2484595.cdx
csChFnd80/03032211292D

 48 52  0  0  0  0  0  0  0  0999 V2000
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 17 36  1  1  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1238

>  <Formula> (318)
C31H36F6N6O2

>  <MolWeight> (318)
638.6469592

>  <Cat> (318)
S2925

>  <Name> (318)
Evacetrapib (LY2484595)

>  <Synonyms> (318)
N/A

>  <Target> (318)
CETP

>  <Form> (318)
Free Base

>  <CAS> (318)
1186486-62-3

>  <URL> (318)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
N6-methyladenosine.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5104    2.1000    0.0000 C   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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (319)
1243

>  <Formula> (319)
C11H15N5O4

>  <MolWeight> (319)
281.2679

>  <Cat> (319)
S3190

>  <Name> (319)
N6-methyladenosine (m6A)

>  <Synonyms> (319)
NSC-29409

>  <Target> (319)
Others

>  <Form> (319)
Free Base

>  <CAS> (319)
1867-73-8

>  <URL> (319)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
Epiandrosterone.cdx
csChFnd80/03032211292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  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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 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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 12 21  1  1  0  0  0
  4 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  2  0  0  0  0
M  END
>  <Mol_ID> (320)
1245

>  <Formula> (320)
C19H30O2

>  <MolWeight> (320)
290.4403

>  <Cat> (320)
S2832

>  <Name> (320)
Epiandrosterone (3¦Â-androsterone)

>  <Synonyms> (320)
N/A

>  <Target> (320)
Estrogen/progestogen Receptor

>  <Form> (320)
Free Base

>  <CAS> (320)
481-29-8

>  <URL> (320)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/03032211292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (321)
1250

>  <Formula> (321)
C13H13ClN2O2

>  <MolWeight> (321)
264.70752

>  <Cat> (321)
S2067

>  <Name> (321)
Ozagrel HCl 

>  <Synonyms> (321)
N/A

>  <Target> (321)
P450 (e.g. CYP17)

>  <Form> (321)
HCl 

>  <CAS> (321)
78712-43-3

>  <URL> (321)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/03032211292D

 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
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>  <Mol_ID> (322)
1252

>  <Formula> (322)
C26H23N5O

>  <MolWeight> (322)
421.49372

>  <Cat> (322)
S1091

>  <Name> (322)
OSI-906 (Linsitinib)

>  <Synonyms> (322)
N/A

>  <Target> (322)
IGF-1R

>  <Form> (322)
Free Base

>  <CAS> (322)
867160-71-2

>  <URL> (322)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/03032211292D

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1253

>  <Formula> (323)
C9H14N4O5

>  <MolWeight> (323)
258.23126

>  <Cat> (323)
S1802

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AICAR (Acadesine)

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AICAR, AICA-riboside

>  <Target> (323)
AMPK

>  <Form> (323)
Free Base

>  <CAS> (323)
2627-69-2

>  <URL> (323)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (324)
1254

>  <Formula> (324)
C40H53N7O5S2

>  <MolWeight> (324)
776.02272

>  <Cat> (324)
S2900

>  <Name> (324)
Cobicistat (GS-9350)

>  <Synonyms> (324)
N/A

>  <Target> (324)
P450 (e.g. CYP17)

>  <Form> (324)
Free Base

>  <CAS> (324)
1004316-88-4

>  <URL> (324)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (325)
1256

>  <Formula> (325)
C32H30FN3O10

>  <MolWeight> (325)
635.5931032

>  <Cat> (325)
S4001

>  <Name> (325)
Cabozantinib malate

>  <Synonyms> (325)
N/A

>  <Target> (325)
VEGFR

>  <Form> (325)
Malate

>  <CAS> (325)
1140909-48-3

>  <URL> (325)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (326)
1257

>  <Formula> (326)
C19H21F3N6

>  <MolWeight> (326)
390.4054496

>  <Cat> (326)
S2163

>  <Name> (326)
PF-4708671

>  <Synonyms> (326)
PF-04708671

>  <Target> (326)
S6 Kinase

>  <Form> (326)
Free Base

>  <CAS> (326)
1255517-76-0

>  <URL> (326)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (327)
1258

>  <Formula> (327)
C26H32N8

>  <MolWeight> (327)
456.58588

>  <Cat> (327)
S2921

>  <Name> (327)
PF-4981517

>  <Synonyms> (327)
PF-04981517

>  <Target> (327)
P450

>  <Form> (327)
Free Base

>  <CAS> (327)
1390637-82-7

>  <URL> (327)
http://www.selleckchem.com/products/pf-4981517.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (328)
1263

>  <Formula> (328)
C18H29ClN2O4

>  <MolWeight> (328)
372.88686

>  <Cat> (328)
S4010

>  <Name> (328)
Acebutolol HCl

>  <Synonyms> (328)
N/A

>  <Target> (328)
Adrenergic Receptor

>  <Form> (328)
Hydrochloride

>  <CAS> (328)
34381-68-5

>  <URL> (328)
http://www.selleckchem.com/products/acebutolol-hcl.html

$$$$
QNZ.cdx
csChFnd80/03032211292D

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1278

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C22H20N4O

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S4902

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QNZ (EVP4593)

>  <Synonyms> (329)
N/A

>  <Target> (329)
NF-¦ÊB

>  <Form> (329)
Free Base

>  <CAS> (329)
545380-34-5

>  <URL> (329)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (330)
1279

>  <Formula> (330)
C9H8N2OS2

>  <MolWeight> (330)
224.30262

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S4907

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SC-514 

>  <Synonyms> (330)
N/A

>  <Target> (330)
I¦ÊB/IKK

>  <Form> (330)
Free Base

>  <CAS> (330)
354812-17-2

>  <URL> (330)
http://www.selleckchem.com/products/sc-514.html

$$$$
JZL184.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (331)
1281

>  <Formula> (331)
C27H24N2O9

>  <MolWeight> (331)
520.48746

>  <Cat> (331)
S4904

>  <Name> (331)
JZL184

>  <Synonyms> (331)
N/A

>  <Target> (331)
Lipase

>  <Form> (331)
Free Base

>  <CAS> (331)
1101854-58-3

>  <URL> (331)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D3.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (332)
1288

>  <Formula> (332)
C27H44O

>  <MolWeight> (332)
384.63766

>  <Cat> (332)
S4063

>  <Name> (332)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (332)
N/A

>  <Target> (332)
Vitamin

>  <Form> (332)
Free Base

>  <CAS> (332)
67-97-0

>  <URL> (332)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (333)
1302

>  <Formula> (333)
C7H6NNaO3

>  <MolWeight> (333)
175.11721

>  <Cat> (333)
S4073

>  <Name> (333)
Sodium 4-Aminosalicylate

>  <Synonyms> (333)
N/A

>  <Target> (333)
NF-¦ÊB

>  <Form> (333)
Sodium Salt

>  <CAS> (333)
133-10-8

>  <URL> (333)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Timolol Maleate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (334)
1332

>  <Formula> (334)
C17H28N4O7S

>  <MolWeight> (334)
432.49182

>  <Cat> (334)
S4123

>  <Name> (334)
Timolol Maleate

>  <Synonyms> (334)
N/A

>  <Target> (334)
Adrenergic Receptor

>  <Form> (334)
Maleate

>  <CAS> (334)
26921-17-5

>  <URL> (334)
https://www.selleckchem.com/products/timolol-maleate.html

$$$$
Chlorpropamide.cdx
csChFnd80/03032211292D

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    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 11  2  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (335)
1345

>  <Formula> (335)
C10H13ClN2O3S

>  <MolWeight> (335)
276.73982

>  <Cat> (335)
S4166

>  <Name> (335)
Chlorpropamide

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <CAS> (335)
94-20-2

>  <URL> (335)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/03032211292D

 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
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    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (336)
1347

>  <Formula> (336)
C7H4ClNO2

>  <MolWeight> (336)
169.56516

>  <Cat> (336)
S4155

>  <Name> (336)
Chlorzoxazone

>  <Synonyms> (336)
N/A

>  <Target> (336)
P450 (e.g. CYP17)

>  <Form> (336)
Free Base

>  <CAS> (336)
95-25-0

>  <URL> (336)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/03032211292D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    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
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    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
M  END
>  <Mol_ID> (337)
1348

>  <Formula> (337)
C5H14ClNO

>  <MolWeight> (337)
139.62376

>  <Cat> (337)
S4171

>  <Name> (337)
Choline Chloride

>  <Synonyms> (337)
N/A

>  <Target> (337)
AChR

>  <Form> (337)
Chloride

>  <CAS> (337)
67-48-1

>  <URL> (337)
http://www.selleckchem.com/products/choline-chloride.html

$$$$
Clofazimine.cdx
csChFnd80/03032211292D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4 10  1  0  0  0  0
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  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
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 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
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 25 28  2  0  0  0  0
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 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> (338)
1351

>  <Formula> (338)
C27H22Cl2N4

>  <MolWeight> (338)
473.39638

>  <Cat> (338)
S4107

>  <Name> (338)
Clofazimine

>  <Synonyms> (338)
N/A

>  <Target> (338)
Phospholipase (e.g. PLA)

>  <Form> (338)
Free Base

>  <CAS> (338)
2030-63-9

>  <URL> (338)
http://www.selleckchem.com/products/clofazimine.html

$$$$
nifuroxazide.cdx
csChFnd80/03032211292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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
 11 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
 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (339)
1364

>  <Formula> (339)
C12H9N3O5

>  <MolWeight> (339)
275.21696

>  <Cat> (339)
S4182

>  <Name> (339)
Nifuroxazide

>  <Synonyms> (339)
N/A

>  <Target> (339)
STAT

>  <Form> (339)
Free Base

>  <CAS> (339)
965-52-6

>  <URL> (339)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Cepharanthine.cdx
csChFnd80/03032211292D

 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
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 10  5  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
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 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 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (340)
1381

>  <Formula> (340)
C37H38N2O6

>  <MolWeight> (340)
606.70742

>  <Cat> (340)
S4238

>  <Name> (340)
Cepharanthine

>  <Synonyms> (340)
N/A

>  <Target> (340)
TNF-alpha

>  <Form> (340)
Free Base

>  <CAS> (340)
481-49-2

>  <URL> (340)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/03032211292D

 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
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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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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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 22 25  1  0  0  0  0
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 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> (341)
1382

>  <Formula> (341)
C23H32O4

>  <MolWeight> (341)
372.49778

>  <Cat> (341)
S4243

>  <Name> (341)
Deoxycorticosterone acetate

>  <Synonyms> (341)
N/A

>  <Target> (341)
Adrenergic Receptor

>  <Form> (341)
Free Base

>  <CAS> (341)
56-47-3

>  <URL> (341)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
flumethasone.cdx
csChFnd80/03032211292D

 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
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    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
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   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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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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 17 12  1  0  0  0  0
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 14 24  1  1  0  0  0
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 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (342)
1403

>  <Formula> (342)
C22H28F2O5

>  <MolWeight> (342)
410.4515264

>  <Cat> (342)
S4088

>  <Name> (342)
Flumethasone

>  <Synonyms> (342)
N/A

>  <Target> (342)
Glucocorticoid Receptor

>  <Form> (342)
Free Base

>  <CAS> (342)
2135-17-3

>  <URL> (342)
http://www.selleckchem.com/products/flumethasone.html

$$$$
halobetasol propionate .cdx
csChFnd80/03032211292D

 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
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 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
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 17 28  1  6  0  0  0
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 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> (343)
1405

>  <Formula> (343)
C25H31ClF2O5

>  <MolWeight> (343)
484.9604464

>  <Cat> (343)
S4089

>  <Name> (343)
Halobetasol Propionate

>  <Synonyms> (343)
N/A

>  <Target> (343)
Phospholipase (e.g. PLA)

>  <Form> (343)
Free Base

>  <CAS> (343)
66852-54-8

>  <URL> (343)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/03032211292D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  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
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (344)
1407

>  <Formula> (344)
C18H30ClNO3

>  <MolWeight> (344)
343.8887

>  <Cat> (344)
S4085

>  <Name> (344)
Levobetaxolol HCl

>  <Synonyms> (344)
N/A

>  <Target> (344)
Adrenergic Receptor

>  <Form> (344)
Hydrochloride

>  <CAS> (344)
116209-55-3, 93221-48-8(free base)

>  <URL> (344)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/03032211292D

 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> (345)
1412

>  <Formula> (345)
C22H32O2

>  <MolWeight> (345)
328.48828

>  <Cat> (345)
S4083

>  <Name> (345)
Vitamin A Acetate

>  <Synonyms> (345)
N/A

>  <Target> (345)
Others

>  <Form> (345)
Free Base

>  <CAS> (345)
127-47-9

>  <URL> (345)
http://www.selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/03032211292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  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
    3.6458    2.1024    0.0000 C   0  0  2  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
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   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
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    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    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
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  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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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1413

>  <Formula> (346)
C10H21NO7

>  <MolWeight> (346)
267.27624

>  <Cat> (346)
S4101

>  <Name> (346)
Voglibose

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
83480-29-9

>  <URL> (346)
http://www.selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8350    7.0164    0.0000 Br  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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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1415

>  <Formula> (347)
C17H12Br2O3

>  <MolWeight> (347)
424.08338

>  <Cat> (347)
S4221

>  <Name> (347)
Benzbromarone

>  <Synonyms> (347)
N/A

>  <Target> (347)
P450 (e.g. CYP17)

>  <Form> (347)
Free Base

>  <CAS> (347)
3562-84-3

>  <URL> (347)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Bezafibrate .cdx
csChFnd80/03032211292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    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
  2  7  1  0  0  0  0
  5  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 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  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
M  END
>  <Mol_ID> (348)
1420

>  <Formula> (348)
C19H20ClNO4

>  <MolWeight> (348)
361.8194

>  <Cat> (348)
S4159

>  <Name> (348)
Bezafibrate

>  <Synonyms> (348)
N/A

>  <Target> (348)
PPAR

>  <Form> (348)
Free Base

>  <CAS> (348)
41859-67-0

>  <URL> (348)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/03032211292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    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
  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
M  END
>  <Mol_ID> (349)
1423

>  <Formula> (349)
C10H11ClO3

>  <MolWeight> (349)
214.64554

>  <Cat> (349)
S4207

>  <Name> (349)
Clofibric acid

>  <Synonyms> (349)
N/A

>  <Target> (349)
PPAR

>  <Form> (349)
Free Base

>  <CAS> (349)
882-09-7

>  <URL> (349)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (350)
1428

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C24H31FO5

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S4228

>  <Name> (350)
Fluorometholone Acetate

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N/A

>  <Target> (350)
Glucocorticoid Receptor

>  <Form> (350)
Free Base

>  <CAS> (350)
694485

>  <URL> (350)
http://www.selleckchem.com/products/fluorometholone-acetate.html

$$$$
mevastatin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (351)
1431

>  <Formula> (351)
C23H34O5

>  <MolWeight> (351)
390.51306

>  <Cat> (351)
S4223

>  <Name> (351)
Mevastatin

>  <Synonyms> (351)
N/A

>  <Target> (351)
HMG-CoA Reductase

>  <Form> (351)
Free Base

>  <CAS> (351)
73573-88-3

>  <URL> (351)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Latrepirdine.cdx
csChFnd80/03032211292D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (352)
1451

>  <Formula> (352)
C21H27Cl2N3

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392.36518

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S1245

>  <Name> (352)
Latrepirdine 2HCl

>  <Synonyms> (352)
Dimebolin

>  <Target> (352)
GluR

>  <Form> (352)
Dihydrochloride

>  <CAS> (352)
97657-92-6

>  <URL> (352)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Daidzin.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (353)
1454

>  <Formula> (353)
C21H20O9

>  <MolWeight> (353)
416.3781

>  <Cat> (353)
S2289

>  <Name> (353)
Daidzin

>  <Synonyms> (353)
N/A

>  <Target> (353)
Others

>  <Form> (353)
Free Base

>  <CAS> (353)
552-66-9

>  <URL> (353)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (354)
1457

>  <Formula> (354)
C19H9Cl2F2N3OS

>  <MolWeight> (354)
436.2620664

>  <Cat> (354)
S1458

>  <Name> (354)
VX-745

>  <Synonyms> (354)
N/A

>  <Target> (354)
p38 MAPK 

>  <Form> (354)
Free Base

>  <CAS> (354)
209410-46-8

>  <URL> (354)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (355)
1458

>  <Formula> (355)
C13H16N6O4

>  <MolWeight> (355)
320.30394

>  <Cat> (355)
S1117

>  <Name> (355)
Triciribine

>  <Synonyms> (355)
N/A

>  <Target> (355)
Akt

>  <Form> (355)
Free Base

>  <CAS> (355)
35943-35-2

>  <URL> (355)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03032211292D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (356)
1459

>  <Formula> (356)
C23H32Cl3N3O

>  <MolWeight> (356)
472.87868

>  <Cat> (356)
S4255

>  <Name> (356)
Quinacrine 2HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
Phospholipase (e.g. PLA)

>  <Form> (356)
Dihydrochloride

>  <CAS> (356)
25329

>  <URL> (356)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/03032211292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (357)
1469

>  <Formula> (357)
C21H28O5

>  <MolWeight> (357)
360.44402

>  <Cat> (357)
S1737

>  <Name> (357)
Prednisolone

>  <Synonyms> (357)
Decaprednil, Predonine

>  <Target> (357)
Glucocorticoid Receptor

>  <Form> (357)
Free Base

>  <CAS> (357)
50-24-8

>  <URL> (357)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
spironolactone.cdx
csChFnd80/03032211292D

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   11.0621    9.3829    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
 17 18  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
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (358)
1473

>  <Formula> (358)
C24H32O4S

>  <MolWeight> (358)
416.57348

>  <Cat> (358)
S4054

>  <Name> (358)
spironolactone

>  <Synonyms> (358)
N/A

>  <Target> (358)
Androgen Receptor

>  <Form> (358)
Free Base

>  <CAS> (358)
19000

>  <URL> (358)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/03032211292D

 22 24  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
    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  2  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    0.0000    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    4.2000    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
    7.2746    1.4000    0.0000 O   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
    9.6995    4.2000    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
    8.4871    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
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1474

>  <Formula> (359)
C15H12O7

>  <MolWeight> (359)
304.25158

>  <Cat> (359)
S2366

>  <Name> (359)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (359)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (359)
VEGFR

>  <Form> (359)
Free Base

>  <CAS> (359)
480-18-2

>  <URL> (359)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/03032211292D

 27 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 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
    3.6373    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    2.8000    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
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    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
  8  9  2  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  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
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (360)
1477

>  <Formula> (360)
C15H16BrN5O6

>  <MolWeight> (360)
442.22144

>  <Cat> (360)
S4266

>  <Name> (360)
Brimonidine Tartrate

>  <Synonyms> (360)
N/A

>  <Target> (360)
Adrenergic Receptor

>  <Form> (360)
Tartrate

>  <CAS> (360)
70359-46-5

>  <URL> (360)
http://www.selleckchem.com/products/brimonidine-tartrate.html

$$$$
Diacerein.cdx
csChFnd80/03032211292D

 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> (361)
1479

>  <Formula> (361)
C19H12O8

>  <MolWeight> (361)
368.29378

>  <Cat> (361)
S4267

>  <Name> (361)
Diacerein

>  <Synonyms> (361)
N/A

>  <Target> (361)
IL Receptor

>  <Form> (361)
Free Base

>  <CAS> (361)
13739-02-1

>  <URL> (361)
http://www.selleckchem.com/products/diacerein.html

$$$$
Flufenamic acid.cdx
csChFnd80/03032211292D

 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> (362)
1484

>  <Formula> (362)
C14H10F3NO2

>  <MolWeight> (362)
281.2299096

>  <Cat> (362)
S4268

>  <Name> (362)
Flufenamic acid

>  <Synonyms> (362)
N/A

>  <Target> (362)
COX

>  <Form> (362)
Free Base

>  <CAS> (362)
530-78-9

>  <URL> (362)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/03032211292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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
    1.2124    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
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
M  END
>  <Mol_ID> (363)
1494

>  <Formula> (363)
C25H35ClN4O2S

>  <MolWeight> (363)
491.089

>  <Cat> (363)
S4900

>  <Name> (363)
Tenovin-6

>  <Synonyms> (363)
N/A

>  <Target> (363)
p53,Sirtuin

>  <Form> (363)
Free Base

>  <CAS> (363)
1011557-82-6

>  <URL> (363)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/03032211292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  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
    9.6995    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
   10.9119    5.6000    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
  9 11  2  0  0  0  0
  3 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
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 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1504

>  <Formula> (364)
C16H25ClN2O3

>  <MolWeight> (364)
328.8343

>  <Cat> (364)
S4278

>  <Name> (364)
Carteolol HCl

>  <Synonyms> (364)
N/A

>  <Target> (364)
Adrenergic Receptor

>  <Form> (364)
Hydrochloride

>  <CAS> (364)
51781-21-6

>  <URL> (364)
http://www.selleckchem.com/products/carteolol-hci.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/03032211292D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 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
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (365)
1526

>  <Formula> (365)
C22H26ClF2NO4

>  <MolWeight> (365)
441.8959464

>  <Cat> (365)
S1549

>  <Name> (365)
Nebivolol HCl

>  <Synonyms> (365)
N/A

>  <Target> (365)
Adrenergic Receptor

>  <Form> (365)
Hydrochloride

>  <CAS> (365)
152520-56-4

>  <URL> (365)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/03032211292D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 40 35  1  0  0  0  0
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M  END
>  <Mol_ID> (366)
1527

>  <Formula> (366)
C44H69NO12

>  <MolWeight> (366)
804.01816

>  <Cat> (366)
S5003

>  <Name> (366)
Tacrolimus (FK506)

>  <Synonyms> (366)
FR900506

>  <Target> (366)
mTOR

>  <Form> (366)
Free Base

>  <CAS> (366)
104987-11-3

>  <URL> (366)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (367)
1528

>  <Formula> (367)
C44H54CaF2N6O12S2

>  <MolWeight> (367)
1001.1373664

>  <Cat> (367)
S2169

>  <Name> (367)
Rosuvastatin Calcium

>  <Synonyms> (367)
ZD4522

>  <Target> (367)
HMG-CoA Reductase

>  <Form> (367)
Calcium salt

>  <CAS> (367)
147098-20-2

>  <URL> (367)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (368)
1530

>  <Formula> (368)
C56H87NO16

>  <MolWeight> (368)
1030.28708

>  <Cat> (368)
S1044

>  <Name> (368)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (368)
N/A

>  <Target> (368)
mTOR

>  <Form> (368)
Free Base

>  <CAS> (368)
162635-04-3

>  <URL> (368)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/03032211292D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  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
 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
 17 20  1  0  0  0  0
 11 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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (369)
1535

>  <Formula> (369)
C25H31N7O6

>  <MolWeight> (369)
525.55694

>  <Cat> (369)
S2018

>  <Name> (369)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (369)
N/A

>  <Target> (369)
FLT3

>  <Form> (369)
Free Base

>  <CAS> (369)
1291074-87-7

>  <URL> (369)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03032211292D

 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
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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> (370)
1563

>  <Formula> (370)
C12H11N5

>  <MolWeight> (370)
225.24924

>  <Cat> (370)
S4511

>  <Name> (370)
6-Benzylaminopurine

>  <Synonyms> (370)
N/A

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <CAS> (370)
1214-39-7

>  <URL> (370)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/03032211292D

 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
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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  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
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M  END
>  <Mol_ID> (371)
1565

>  <Formula> (371)
C17H15ClO4

>  <MolWeight> (371)
318.7516

>  <Cat> (371)
S4527

>  <Name> (371)
Fenofibric acid

>  <Synonyms> (371)
NSC 281318, Trilipix, FNF acid

>  <Form> (371)
Free Base

>  <CAS> (371)
42017-89-0

>  <URL> (371)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
i-Inositol.cdx
csChFnd80/03032211292D

 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> (372)
1572

>  <Formula> (372)
C6H12O6

>  <MolWeight> (372)
180.15588

>  <Cat> (372)
S4530

>  <Name> (372)
i-Inositol

>  <Synonyms> (372)
myo-inositol

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <CAS> (372)
87-89-8

>  <URL> (372)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Bithionol.cdx
csChFnd80/03032211292D

 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
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    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
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    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
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    8.5058    3.4808    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  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
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 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1583

>  <Formula> (373)
C12H6Cl4O2S

>  <MolWeight> (373)
356.05184

>  <Cat> (373)
S4552

>  <Name> (373)
Bithionol

>  <Synonyms> (373)
Actamer

>  <Target> (373)
cAMP

>  <Form> (373)
Free Base

>  <CAS> (373)
97-18-7

>  <URL> (373)
http://www.selleckchem.com/products/bithionol.html

$$$$
Xylitol.cdx
csChFnd80/03032211292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (374)
1606

>  <Formula> (374)
C5H12O5

>  <MolWeight> (374)
152.14578

>  <Cat> (374)
S4546

>  <Name> (374)
Xylitol

>  <Synonyms> (374)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <CAS> (374)
87-99-0

>  <URL> (374)
http://www.selleckchem.com/products/xylitol.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/03032211292D

 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> (375)
1633

>  <Formula> (375)
C7H6O5

>  <MolWeight> (375)
170.11954

>  <Cat> (375)
S4603

>  <Name> (375)
Gallic acid

>  <Synonyms> (375)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (375)
ROS

>  <Form> (375)
Free Base

>  <CAS> (375)
149-91-7

>  <URL> (375)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/03032211292D

 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
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    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
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    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 13  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
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (376)
1634

>  <Formula> (376)
C13H8F2O3

>  <MolWeight> (376)
250.1976264

>  <Cat> (376)
S4609

>  <Name> (376)
Diflunisal

>  <Synonyms> (376)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (376)
COX

>  <Form> (376)
Free Base

>  <CAS> (376)
22494-42-4

>  <URL> (376)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4679 Terazosin.cdx
csChFnd80/03032211292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    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
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2730    4.9145    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  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  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  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
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  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
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (377)
1652

>  <Formula> (377)
C19H26ClN5O4

>  <MolWeight> (377)
423.89384

>  <Cat> (377)
S4679

>  <Name> (377)
Terazosin HCl 

>  <Synonyms> (377)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (377)
Adrenergic Receptor

>  <Form> (377)
hydrochloride

>  <CAS> (377)
63074-08-8

>  <URL> (377)
http://www.selleckchem.com/products/terazosin.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 18 13  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  1  1  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
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (378)
1681

>  <Formula> (378)
C22H30N6ORS

>  <MolWeight> (378)
426.5782

>  <Cat> (378)
S4636

>  <Name> (378)
Teneligliptin hydrobromide

>  <Synonyms> (378)
Teneligliptin hydrobromide anhydrous

>  <Target> (378)
DPP-4

>  <Form> (378)
hydrobromide

>  <CAS> (378)
906093-29-6

>  <URL> (378)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
S4686 Escin.cdx
csChFnd80/03032211292D

 79 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
1686

>  <Formula> (379)
C55H86O24

>  <MolWeight> (379)
1131.25694

>  <Cat> (379)
S4690

>  <Name> (379)
Escin

>  <Synonyms> (379)
Aescin

>  <Target> (379)
Immunology & Inflammation related

>  <Form> (379)
Free Base

>  <CAS> (379)
6805-41-0

>  <URL> (379)
http://www.selleckchem.com/products/escin.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (380)
1689

>  <Formula> (380)
C34H24N6Na4O14S4

>  <MolWeight> (380)
960.80524

>  <Cat> (380)
S4716

>  <Name> (380)
Evans Blue

>  <Synonyms> (380)
Direct Blue 53

>  <Target> (380)
GluR

>  <Form> (380)
sodium salt

>  <CAS> (380)
314-13-6

>  <URL> (380)
http://www.selleckchem.com/products/evans-blue.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03032211292D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (381)
1695

>  <Formula> (381)
C18H37NO2

>  <MolWeight> (381)
299.49188

>  <Cat> (381)
S4708

>  <Name> (381)
Palmitoylethanolamide

>  <Synonyms> (381)
Palmidrol|N-palmitoylethanolamine

>  <Target> (381)
PPAR

>  <Form> (381)
Free Base

>  <CAS> (381)
544-31-0

>  <URL> (381)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03032211292D

 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
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    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> (382)
1702

>  <Formula> (382)
C6H12O5

>  <MolWeight> (382)
164.15648

>  <Cat> (382)
S4701

>  <Name> (382)
2-Deoxy-D-glucose

>  <Synonyms> (382)
2-deoxyglucose, NSC 15193

>  <Target> (382)
Others

>  <Form> (382)
Free Base

>  <CAS> (382)
154-17-6

>  <URL> (382)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03032211292D

 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> (383)
1704

>  <Formula> (383)
C15H14O6

>  <MolWeight> (383)
290.26806

>  <Cat> (383)
S4723

>  <Name> (383)
(-)Epicatechin

>  <Synonyms> (383)
L-Epicatechin, (-)-Epicatechol

>  <Target> (383)
Others

>  <Form> (383)
Free Base

>  <CAS> (383)
490-46-0

>  <URL> (383)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/03032211292D

 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
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 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> (384)
1709

>  <Formula> (384)
C36H30O16

>  <MolWeight> (384)
718.6138

>  <Cat> (384)
S4735

>  <Name> (384)
Salvianolic acid B

>  <Synonyms> (384)
Lithospermate B

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <CAS> (384)
121521-90-2

>  <URL> (384)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/03032211292D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    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
  1  3  1  1  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
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  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (385)
1714

>  <Formula> (385)
C27H39NO3

>  <MolWeight> (385)
425.60346

>  <Cat> (385)
S4747

>  <Name> (385)
Jervine

>  <Synonyms> (385)
11-Ketocyclopamine

>  <Target> (385)
Hedgehog/Smoothened

>  <Form> (385)
Free Base

>  <CAS> (385)
469-59-0

>  <URL> (385)
http://www.selleckchem.com/products/jervine.html

$$$$
S4738 Arctiin.cdx
csChFnd80/03032211292D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0073    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195    5.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3227    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1202    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    5.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775    4.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    8.1157    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  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
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  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  2  0  0  0  0
 11 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
 15 20  1  0  0  0  0
 16 19  2  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
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1717

>  <Formula> (386)
C27H34O11

>  <MolWeight> (386)
534.55226

>  <Cat> (386)
S4738

>  <Name> (386)
Arctiin

>  <Synonyms> (386)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (386)
Others

>  <Form> (386)
Free Base

>  <CAS> (386)
20362-31-6

>  <URL> (386)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/03032211292D

 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
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    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> (387)
1725

>  <Formula> (387)
C21H30O4

>  <MolWeight> (387)
346.4605

>  <Cat> (387)
S4752

>  <Name> (387)
Corticosterone

>  <Synonyms> (387)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (387)
Glucocorticoid Receptor

>  <Form> (387)
Free Base

>  <CAS> (387)
50-22-6

>  <URL> (387)
http://www.selleckchem.com/products/corticosterone.html

$$$$
S4757 Dihydrotestosterone.cdx
csChFnd80/03032211292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0595    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2607    3.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0595    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    2.8168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    4.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5950    3.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4406    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    5.3485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4010    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436    6.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.1174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    6.3075    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 21  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  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
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 25  1  1  0  0  0
M  END
>  <Mol_ID> (388)
1735

>  <Formula> (388)
C19H30O2

>  <MolWeight> (388)
290.4403

>  <Cat> (388)
S4757

>  <Name> (388)
Dihydrotestosterone (DHT)

>  <Synonyms> (388)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (388)
androgen receptor

>  <Form> (388)
free base

>  <CAS> (388)
521-18-6

>  <URL> (388)
http://www.selleckchem.com/products/dihydrotestosterone.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03032211292D

 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
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 20 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 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1737

>  <Formula> (389)
C18H16O8

>  <MolWeight> (389)
360.31484

>  <Cat> (389)
S3612

>  <Name> (389)
Rosmarinic acid

>  <Synonyms> (389)
Rosemary acid

>  <Target> (389)
IKK ¦Â

>  <Form> (389)
free base

>  <CAS> (389)
20283-92-5

>  <URL> (389)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03032211292D

 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
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M  END
>  <Mol_ID> (390)
1750

>  <Formula> (390)
C48H78O19

>  <MolWeight> (390)
959.12152

>  <Cat> (390)
S3616

>  <Name> (390)
Asiaticoside

>  <Synonyms> (390)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
16830-15-2

>  <URL> (390)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/03032211292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (391)
1751

>  <Formula> (391)
C30H52O4

>  <MolWeight> (391)
476.73148

>  <Cat> (391)
S3617

>  <Name> (391)
(20S)-Protopanaxatriol

>  <Synonyms> (391)
g-PPT, 20(S)-APPT

>  <Target> (391)
GR,ER

>  <Form> (391)
free base

>  <CAS> (391)
34080-08-5

>  <URL> (391)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/03032211292D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (392)
1752

>  <Formula> (392)
C5H12N2S2

>  <MolWeight> (392)
164.29218

>  <Cat> (392)
S3633

>  <Name> (392)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (392)
APDC, PDTC

>  <Target> (392)
NF-¦ÊB

>  <Form> (392)
ammonium salt

>  <CAS> (392)
5108-96-3

>  <URL> (392)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03032211292D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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  2  1  1  6  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (393)
1756

>  <Formula> (393)
C15H18O2

>  <MolWeight> (393)
230.30222

>  <Cat> (393)
S3615

>  <Name> (393)
Dehydrocostus Lactone

>  <Synonyms> (393)
N/A

>  <Target> (393)
 IKK¦Â

>  <Form> (393)
free base

>  <CAS> (393)
477-43-0

>  <URL> (393)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/03032211292D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    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
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  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
M  END
>  <Mol_ID> (394)
1757

>  <Formula> (394)
C9H10O5

>  <MolWeight> (394)
198.1727

>  <Cat> (394)
S3629

>  <Name> (394)
Syringic acid

>  <Synonyms> (394)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
530-57-4

>  <URL> (394)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03032211292D

 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> (395)
1758

>  <Formula> (395)
C9H10O4

>  <MolWeight> (395)
182.1733

>  <Cat> (395)
S3630

>  <Name> (395)
Methyl Vanillate

>  <Synonyms> (395)
N/A

>  <Target> (395)
Wnt/¦Â-Catenin

>  <Form> (395)
free base

>  <CAS> (395)
3943-74-6

>  <URL> (395)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3665 Trolox.cdx
csChFnd80/03032211292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (396)
1779

>  <Formula> (396)
C14H18O4

>  <MolWeight> (396)
250.29032

>  <Cat> (396)
S3665

>  <Name> (396)
Trolox

>  <Synonyms> (396)
N/A

>  <Target> (396)
Vitamin

>  <Form> (396)
free base

>  <CAS> (396)
53188-07-1

>  <URL> (396)
http://www.selleckchem.com/products/trolox.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/03032211292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1781

>  <Formula> (397)
C15H18ClN3O

>  <MolWeight> (397)
291.77592

>  <Cat> (397)
S3660

>  <Name> (397)
Uniconazole

>  <Synonyms> (397)
S 3307D, XE 1019D

>  <Target> (397)
cytochrome P450 707As

>  <Form> (397)
free base

>  <CAS> (397)
83657-22-1

>  <URL> (397)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/03032211292D

 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
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  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  2  0  0  0  0
 14 19  2  0  0  0  0
 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> (398)
1800

>  <Formula> (398)
C16H14N2O4

>  <MolWeight> (398)
298.29336

>  <Cat> (398)
S3648

>  <Name> (398)
Amlexanox

>  <Synonyms> (398)
AA-673, CHX-3673

>  <Target> (398)
TBK1,IKK-¦Å

>  <Form> (398)
free base

>  <CAS> (398)
68302-57-8

>  <URL> (398)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  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
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 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> (399)
1809

>  <Formula> (399)
C15H14N4O2S

>  <MolWeight> (399)
314.36226

>  <Cat> (399)
S3673

>  <Name> (399)
Sulfaphenazole

>  <Synonyms> (399)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (399)
CYP2C9

>  <Form> (399)
free base

>  <CAS> (399)
526-08-9

>  <URL> (399)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/03032211292D

 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
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M  END
>  <Mol_ID> (400)
1820

>  <Formula> (400)
C22H24O4S

>  <MolWeight> (400)
384.48856

>  <Cat> (400)
S3720

>  <Name> (400)
Elafibranor

>  <Synonyms> (400)
GFT505

>  <Target> (400)
PPAR¦Á,PPAR¦Ä

>  <Form> (400)
free base

>  <CAS> (400)
923978-27-2

>  <URL> (400)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/03032211292D

 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
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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  2  0  0  0  0
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  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 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> (401)
1840

>  <Formula> (401)
C16H17ClN2O4S

>  <MolWeight> (401)
368.83518

>  <Cat> (401)
S3680

>  <Name> (401)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (401)
N/A

>  <Target> (401)
NLRP3 inflammasome

>  <Form> (401)
free base

>  <CAS> (401)
16673-34-0

>  <URL> (401)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3643 Amitraz.cdx
csChFnd80/03032211292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  2  0  0  0  0
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  8 10  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (402)
1856

>  <Formula> (402)
C19H23N3

>  <MolWeight> (402)
293.40602

>  <Cat> (402)
S3643

>  <Name> (402)
Amitraz

>  <Synonyms> (402)
NSC 324552

>  <Target> (402)
¦Á2 adrenergic receptor

>  <Form> (402)
free base

>  <CAS> (402)
33089-61-1

>  <URL> (402)
http://www.selleckchem.com/products/amitraz.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03032211292D

 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
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    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (403)
1865

>  <Formula> (403)
C16H14O4

>  <MolWeight> (403)
270.27996

>  <Cat> (403)
S3867

>  <Name> (403)
Cardamoni

>  <Synonyms> (403)
Alpinetin chalcone, cardamomin

>  <Target> (403)
NF-¦ÊB,Calcium Channel

>  <Form> (403)
free base

>  <CAS> (403)
 19309-14-9

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03032211292D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 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> (404)
1868

>  <Formula> (404)
C18H22O4

>  <MolWeight> (404)
302.36488

>  <Cat> (404)
S3984

>  <Name> (404)
Nordihydroguaiaretic acid

>  <Synonyms> (404)
N/A

>  <Target> (404)
lipoxygenase

>  <Form> (404)
free base

>  <CAS> (404)
500-38-9

>  <URL> (404)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03032211292D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    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
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    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    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
  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
  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> (405)
1879

>  <Formula> (405)
C24H32O6

>  <MolWeight> (405)
416.50728

>  <Cat> (405)
S3822

>  <Name> (405)
Schisandrin A

>  <Synonyms> (405)
Deoxyschizandrin, Wuweizisu A

>  <Target> (405)
AdipoR2

>  <Form> (405)
free base

>  <CAS> (405)
61281-38-7

>  <URL> (405)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/03032211292D

 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> (406)
1881

>  <Formula> (406)
C21H20O11

>  <MolWeight> (406)
448.3769

>  <Cat> (406)
S3824

>  <Name> (406)
Quercitrin

>  <Synonyms> (406)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <CAS> (406)
522-12-3

>  <URL> (406)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/03032211292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    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  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 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1891

>  <Formula> (407)
C20H28O4

>  <MolWeight> (407)
332.43392

>  <Cat> (407)
S3838

>  <Name> (407)
Carnosic acid

>  <Synonyms> (407)
salvin

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
639426

>  <URL> (407)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/03032211292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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    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
    4.8497    5.6000    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    7.7000    0.0000 C   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    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   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
    0.0000    8.4000    0.0000 O   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
    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> (408)
1892

>  <Formula> (408)
C27H30O10

>  <MolWeight> (408)
514.5211

>  <Cat> (408)
S3840

>  <Name> (408)
Baohuoside I

>  <Synonyms> (408)
Icariside II

>  <Target> (408)
ROS

>  <CAS> (408)
113558-15-9

>  <URL> (408)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03032211292D

 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> (409)
1893

>  <Formula> (409)
C17H24O9

>  <MolWeight> (409)
372.36706

>  <Cat> (409)
S3841

>  <Name> (409)
Eleutheroside B

>  <Synonyms> (409)
syringin, Syringoside, Lilacin

>  <Target> (409)
Others

>  <Form> (409)
free base

>  <CAS> (409)
118-34-3

>  <URL> (409)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03032211292D

 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> (410)
1894

>  <Formula> (410)
C21H20O12

>  <MolWeight> (410)
464.3763

>  <Cat> (410)
S3842

>  <Name> (410)
Isoquercitrin

>  <Synonyms> (410)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (410)
Wnt/¦Â-catenin

>  <Form> (410)
free base

>  <CAS> (410)
482-35-9

>  <URL> (410)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/03032211292D

 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
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 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
 32 34  2  0  0  0  0
 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
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 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> (411)
1895

>  <Formula> (411)
C40H58O4

>  <MolWeight> (411)
602.88612

>  <Cat> (411)
S3957

>  <Name> (411)
Gamma-Oryzanol

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
11042-64-1

>  <URL> (411)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03032211292D

 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> (412)
1909

>  <Formula> (412)
C10H10O4

>  <MolWeight> (412)
194.184

>  <Cat> (412)
S3764

>  <Name> (412)
Isoferulic Acid

>  <Synonyms> (412)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
537-73-5

>  <URL> (412)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03032211292D

 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
   10.9119    4.9000    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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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  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> (413)
1910

>  <Formula> (413)
C16H20O9

>  <MolWeight> (413)
356.3246

>  <Cat> (413)
S3777

>  <Name> (413)
Gentiopicroside

>  <Synonyms> (413)
Gentiopicrin

>  <Target> (413)
CYP2A6,CYP2E1

>  <Form> (413)
free base

>  <CAS> (413)
20831-76-9

>  <URL> (413)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/03032211292D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (414)
1914

>  <Formula> (414)
C20H20O4

>  <MolWeight> (414)
324.3704

>  <Cat> (414)
S3786

>  <Name> (414)
Glabridin

>  <Synonyms> (414)
Q-100692, KB-289522, LS-176045

>  <Target> (414)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (414)
free base

>  <CAS> (414)
59870-68-7

>  <URL> (414)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (415)
1937

>  <Formula> (415)
C48H82O18

>  <MolWeight> (415)
947.15388

>  <Cat> (415)
S3811

>  <Name> (415)
Ginsenoside Re

>  <Synonyms> (415)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <CAS> (415)
52286-59-6

>  <URL> (415)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (416)
1939

>  <Formula> (416)
C6H6O3

>  <MolWeight> (416)
126.11004

>  <Cat> (416)
S3885

>  <Name> (416)
Pyrogallol

>  <Synonyms> (416)
1,2,3-trihydroxybenzene

>  <Target> (416)
ROS

>  <Form> (416)
free base

>  <CAS> (416)
87-66-1

>  <URL> (416)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (417)
1947

>  <Formula> (417)
C15H22O2

>  <MolWeight> (417)
234.33398

>  <Cat> (417)
S3874

>  <Name> (417)
Curcumenol

>  <Synonyms> (417)
N/A

>  <Target> (417)
NF-¦ÊB

>  <Form> (417)
free base

>  <CAS> (417)
19431-84-6

>  <URL> (417)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/03032211292D

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    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    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
  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  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  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
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  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
M  END
>  <Mol_ID> (418)
1950

>  <Formula> (418)
C21H22O4

>  <MolWeight> (418)
338.39698

>  <Cat> (418)
S3878

>  <Name> (418)
Bavachinin

>  <Synonyms> (418)
7-O-Methylbavachin

>  <Target> (418)
PPAR

>  <Form> (418)
free base

>  <CAS> (418)
19879-30-2

>  <URL> (418)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03032211292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  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
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1955

>  <Formula> (419)
C7H8ClNO2

>  <MolWeight> (419)
173.59692

>  <Cat> (419)
S3802

>  <Name> (419)
Trigonelline Hydrochloride

>  <Synonyms> (419)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (419)
Others

>  <Form> (419)
chloride

>  <CAS> (419)
6138-41-6

>  <URL> (419)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    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  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
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  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  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1959

>  <Formula> (420)
C19H18O11

>  <MolWeight> (420)
422.33962

>  <Cat> (420)
S3808

>  <Name> (420)
Mangiferin

>  <Synonyms> (420)
Alpizarin, Chinomin, Hedysarid

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
4773-96-0

>  <URL> (420)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/03032211292D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (421)
1965

>  <Formula> (421)
C41H68O14

>  <MolWeight> (421)
784.97022

>  <Cat> (421)
S3901

>  <Name> (421)
Astragaloside IV

>  <Synonyms> (421)
AST-IV, AS-IV

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
84687-43-4

>  <URL> (421)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/03032211292D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (422)
1973

>  <Formula> (422)
C44H70O23

>  <MolWeight> (422)
967.0128

>  <Cat> (422)
S3796

>  <Name> (422)
Rebaudioside A

>  <Synonyms> (422)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
58543-16-1

>  <URL> (422)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (423)
1983

>  <Formula> (423)
C16H22O10

>  <MolWeight> (423)
374.33988

>  <Cat> (423)
S3927

>  <Name> (423)
Swertiamarin

>  <Synonyms> (423)
Swertiamarin

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
17388-39-5

>  <URL> (423)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/03032211292D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (424)
1985

>  <Formula> (424)
C24H26BrN3O3

>  <MolWeight> (424)
484.38554

>  <Cat> (424)
S4797

>  <Name> (424)
Nicergoline

>  <Synonyms> (424)
N/A

>  <Target> (424)
Androgen Receptor

>  <Form> (424)
free base

>  <CAS> (424)
27848-84-6

>  <URL> (424)
http://www.selleckchem.com/products/nicergoline.html

$$$$
LY2109761.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (425)
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>  <Synonyms> (425)
N/A

>  <Target> (425)
TGF-beta/Smad

>  <Form> (425)
Free Base

>  <CAS> (425)
700874-71-1 

>  <URL> (425)
http://www.selleckchem.com/products/ly2109761.html

$$$$
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>  <Mol_ID> (426)
1991

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C17H12N4

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>  <Synonyms> (426)
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>  <Target> (426)
TGF-beta/Smad

>  <Form> (426)
Free Base

>  <CAS> (426)
396129-53-6

>  <URL> (426)
http://www.selleckchem.com/products/ly364947.html

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>  <Mol_ID> (427)
1993

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C35H28F3N5O2

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S2827

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N/A 

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mTOR

>  <Form> (427)
Free Base

>  <CAS> (427)
1222998-36-8

>  <URL> (427)
http://www.selleckchem.com/products/torin-1.html

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TG 100713.cdx
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>  <Mol_ID> (428)
1998

>  <Formula> (428)
C12H10N6O

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254.2474

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S2870

>  <Name> (428)
TG 100713

>  <Synonyms> (428)
N/A

>  <Target> (428)
PI3K

>  <Form> (428)
Free Base

>  <CAS> (428)
925705-73-3

>  <URL> (428)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
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>  <Mol_ID> (429)
2001

>  <Formula> (429)
C18H17ClN2O3S

>  <MolWeight> (429)
376.85718

>  <Cat> (429)
S7096

>  <Name> (429)
KY02111

>  <Synonyms> (429)
N/A

>  <Target> (429)
Wnt/beta-catenin

>  <Form> (429)
Free Base

>  <CAS> (429)
1118807-13-8

>  <URL> (429)
https://www.selleckchem.com/products/ky02111.html

$$$$
PD168393.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (430)
2005

>  <Formula> (430)
C17H13BrN4O

>  <MolWeight> (430)
369.21532

>  <Cat> (430)
S7039

>  <Name> (430)
PD168393

>  <Synonyms> (430)
N/A

>  <Target> (430)
EGFR

>  <Form> (430)
Free Base

>  <CAS> (430)
194423-15-9

>  <URL> (430)
https://www.selleckchem.com/products/pd168393.html

$$$$
VU 0364439.cdx
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M  END
>  <Mol_ID> (431)
2006

>  <Formula> (431)
C18H13Cl2N3O3S

>  <MolWeight> (431)
422.28512

>  <Cat> (431)
S8035

>  <Name> (431)
VU 0364439

>  <Synonyms> (431)
N/A

>  <Target> (431)
GluR

>  <Form> (431)
Free Base

>  <CAS> (431)
1246086-78-1

>  <URL> (431)
https://www.selleckchem.com/products/vu-0364439.html

$$$$
Bacitracin.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (432)
2017

>  <Formula> (432)
C65H101N17O16S

>  <MolWeight> (432)
1408.66674

>  <Cat> (432)
S4146

>  <Name> (432)
Bacitracin

>  <Synonyms> (432)
N/A

>  <Target> (432)
Antifection

>  <Form> (432)
Free Base

>  <CAS> (432)
1405-87-4

>  <URL> (432)
http://www.selleckchem.com/products/bacitracin.html

$$$$
LDK378.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (433)
2018

>  <Formula> (433)
C28H36ClN5O3S

>  <MolWeight> (433)
558.13514

>  <Cat> (433)
S7083

>  <Name> (433)
Ceritinib (LDK378)

>  <Synonyms> (433)
N/A

>  <Target> (433)
ALK

>  <Form> (433)
Free Base

>  <CAS> (433)
1032900-25-6

>  <URL> (433)
http://www.selleckchem.com/products/ldk378.html

$$$$
SANT-1.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (434)
2023

>  <Formula> (434)
C23H27N5

>  <MolWeight> (434)
373.49398

>  <Cat> (434)
S7092

>  <Name> (434)
SANT-1

>  <Synonyms> (434)
N/A

>  <Target> (434)
Smoothened

>  <Form> (434)
Free Base

>  <CAS> (434)
304909-07-7

>  <URL> (434)
http://www.selleckchem.com/products/sant-1.html

$$$$
AGI5198.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (435)
2034

>  <Formula> (435)
C27H31FN4O2

>  <MolWeight> (435)
462.5590432

>  <Cat> (435)
S7185

>  <Name> (435)
AGI-5198

>  <Synonyms> (435)
IDH-C35

>  <Target> (435)
Dehydrogenase

>  <Form> (435)
Free Base

>  <CAS> (435)
1355326-35-0

>  <URL> (435)
http://www.selleckchem.com/products/agi-5198.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (436)
2046

>  <Formula> (436)
C42H72O14

>  <MolWeight> (436)
801.01268

>  <Cat> (436)
S3923

>  <Name> (436)
Ginsenoside Rg1

>  <Synonyms> (436)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
22427-39-0

>  <URL> (436)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03032211292D

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 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (437)
2047

>  <Formula> (437)
C54H92O23

>  <MolWeight> (437)
1109.29448

>  <Cat> (437)
S3924

>  <Name> (437)
Ginsenoside Rb1

>  <Synonyms> (437)
Gypenoside ¢ó

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
41753-43-9

>  <URL> (437)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/03032211292D

 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> (438)
2054

>  <Formula> (438)
C13H12N2O

>  <MolWeight> (438)
212.24718

>  <Cat> (438)
S3868

>  <Name> (438)
Harmine

>  <Synonyms> (438)
telepathine

>  <Target> (438)
PPAR¦Ã,MAO-A

>  <Form> (438)
free base

>  <CAS> (438)
442-51-3

>  <URL> (438)
http://www.selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03032211292D

 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> (439)
2056

>  <Formula> (439)
C7H14O6

>  <MolWeight> (439)
194.18246

>  <Cat> (439)
S3870

>  <Name> (439)
D-Pinitol

>  <Synonyms> (439)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
10284-63-6

>  <URL> (439)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03032211292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    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  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (440)
2076

>  <Formula> (440)
C20H30O3

>  <MolWeight> (440)
318.4504

>  <Cat> (440)
S3905

>  <Name> (440)
Iso-Steviol

>  <Synonyms> (440)
N/A

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
27975-19-5

>  <URL> (440)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/03032211292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    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
  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> (441)
2091

>  <Formula> (441)
C8H8O4

>  <MolWeight> (441)
168.14672

>  <Cat> (441)
S4784

>  <Name> (441)
Phloracetophenone

>  <Synonyms> (441)
2,4,6-trihydroxyacetophenone

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
480-66-0

>  <URL> (441)
http://www.selleckchem.com/products/phloracetophenone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    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
  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 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (442)
2098

>  <Formula> (442)
C10H7NO4

>  <MolWeight> (442)
205.16688

>  <Cat> (442)
S4774

>  <Name> (442)
Xanthurenic Acid

>  <Synonyms> (442)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (442)
mGlu2,mGlu3

>  <Form> (442)
free base

>  <CAS> (442)
59-00-7

>  <URL> (442)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/03032211292D

 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> (443)
2099

>  <Formula> (443)
C21H30O4

>  <MolWeight> (443)
346.4605

>  <Cat> (443)
S4775

>  <Name> (443)
Cortodoxone

>  <Synonyms> (443)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (443)
Glucocorticoid Receptor

>  <Form> (443)
free base

>  <CAS> (443)
152-58-9

>  <URL> (443)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4795 Trenbolone acetate.cdx
csChFnd80/03032211292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.1999    2.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    4.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0152    2.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5865    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    4.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9968    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8426    7.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  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
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (444)
2105

>  <Formula> (444)
C20H24O3

>  <MolWeight> (444)
312.40276

>  <Cat> (444)
S4795

>  <Name> (444)
Trenbolone acetate

>  <Synonyms> (444)
RU-1697, Trenbolone 17¦Â-acetate

>  <Target> (444)
Androgen Receptor

>  <Form> (444)
free base

>  <CAS> (444)
10161-34-9

>  <URL> (444)
http://www.selleckchem.com/products/trenbolone-acetate.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/03032211292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    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
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (445)
2134

>  <Formula> (445)
C5H10O5

>  <MolWeight> (445)
150.1299

>  <Cat> (445)
S3986

>  <Name> (445)
L(+)-Arabinose

>  <Synonyms> (445)
L(+)-Pectinose

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
87-72-9

>  <URL> (445)
http://www.selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    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
  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  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (446)
2135

>  <Formula> (446)
C11H12N2O2

>  <MolWeight> (446)
204.22518

>  <Cat> (446)
S3987

>  <Name> (446)
L-Tryptophan

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <CAS> (446)
73-22-3

>  <URL> (446)
http://www.selleckchem.com/products/l-tryptophan.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03032211292D

 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> (447)
2145

>  <Formula> (447)
C8H14O2S2

>  <MolWeight> (447)
206.32556

>  <Cat> (447)
S3998

>  <Name> (447)
(+)-¦Á-Lipoic acid

>  <Synonyms> (447)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
1200-22-2

>  <URL> (447)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/03032211292D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (448)
2148

>  <Formula> (448)
C14H22N2O3

>  <MolWeight> (448)
266.33608

>  <Cat> (448)
S4817

>  <Name> (448)
Atenolol

>  <Synonyms> (448)
Tenormin, Normiten, Blokium

>  <Target> (448)
¦Â1 receptor,¦Â2 receptor

>  <Form> (448)
free base

>  <CAS> (448)
29122-68-7

>  <URL> (448)
http://www.selleckchem.com/products/atenolol.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/03032211292D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
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 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (449)
2201

>  <Formula> (449)
C32H40O8

>  <MolWeight> (449)
552.6552

>  <Cat> (449)
S3832

>  <Name> (449)
Euphorbiasteroid

>  <Synonyms> (449)
Euphorbia factor L1

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
28649-59-4

>  <URL> (449)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4938 Cedrol.cdx
csChFnd80/03032211292D

 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
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    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  1  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  8  1  0  0  0  0
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 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (450)
2226

>  <Formula> (450)
C15H26O

>  <MolWeight> (450)
222.36634

>  <Cat> (450)
S4938

>  <Name> (450)
Cedrol

>  <Synonyms> (450)
N/A

>  <Target> (450)
P450 (e.g. CYP17)

>  <Form> (450)
free base

>  <CAS> (450)
77-53-2

>  <URL> (450)
http://selleckchem.com/products/cedrol.html

$$$$
GW 5074.cdx
csChFnd80/03032211292D

 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
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    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
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    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (451)
2265

>  <Formula> (451)
C15H8Br2INO2

>  <MolWeight> (451)
520.94199

>  <Cat> (451)
S2872

>  <Name> (451)
GW5074

>  <Synonyms> (451)
N/A

>  <Target> (451)
Raf

>  <Form> (451)
free base

>  <CAS> (451)
220904-83-6

>  <URL> (451)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03032211292D

 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
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    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
    8.4871    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
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    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
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  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
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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  7 13  1  0  0  0  0
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 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> (452)
2273

>  <Formula> (452)
C15H14O6

>  <MolWeight> (452)
290.26806

>  <Cat> (452)
S4722

>  <Name> (452)
(+)-Catechin

>  <Synonyms> (452)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (452)
Others

>  <Form> (452)
Free Base

>  <CAS> (452)
154-23-4

>  <URL> (452)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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 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
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 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
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (453)
2278

>  <Formula> (453)
C22H24BrFN4O2

>  <MolWeight> (453)
475.3539632

>  <Cat> (453)
S1046

>  <Name> (453)
Vandetanib (ZD6474)

>  <Synonyms> (453)
N/A

>  <Target> (453)
VEGFR

>  <Form> (453)
Free Base

>  <CAS> (453)
443913-73-3

>  <URL> (453)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/03032211292D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (454)
2282

>  <Formula> (454)
C21H46NO4P

>  <MolWeight> (454)
407.568001

>  <Cat> (454)
S3056

>  <Name> (454)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (454)
N/A

>  <Target> (454)
Akt

>  <Form> (454)
Free Base

>  <CAS> (454)
58066-85-6

>  <URL> (454)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
GSK2636771.cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 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
 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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (455)
2306

>  <Formula> (455)
C22H22F3N3O3

>  <MolWeight> (455)
433.4235896

>  <Cat> (455)
S8002

>  <Name> (455)
GSK2636771

>  <Synonyms> (455)
N/A

>  <Target> (455)
PI3K

>  <Form> (455)
Free Base

>  <CAS> (455)
1372540-25-4

>  <URL> (455)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
PQ 401.cdx
csChFnd80/03032211292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6877    2.1002    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
  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
 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
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (456)
2308

>  <Formula> (456)
C18H16ClN3O2

>  <MolWeight> (456)
341.79154

>  <Cat> (456)
S8003

>  <Name> (456)
PQ 401

>  <Synonyms> (456)
N/A

>  <Target> (456)
IGF-1R

>  <Form> (456)
Free Base

>  <CAS> (456)
196868-63-0

>  <URL> (456)
http://www.selleckchem.com/products/pq-401.html

$$$$

csChFnd80/03032211292D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    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
  2  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
  5  9  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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  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
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (457)
2311

>  <Formula> (457)
C24H22F3N5O5

>  <MolWeight> (457)
517.4571896

>  <Cat> (457)
S8015

>  <Name> (457)
CEP-32496

>  <Synonyms> (457)
N/A

>  <Target> (457)
Raf

>  <Form> (457)
Free Base

>  <CAS> (457)
1188910-76-0

>  <URL> (457)
http://www.selleckchem.com/products/cep-32496.html

$$$$
GW 9508.cdx
csChFnd80/03032211292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    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
 11  1  1  0  0  0  0
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  4  5  1  0  0  0  0
 13  4  1  0  0  0  0
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 20  5  1  0  0  0  0
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 15  6  2  0  0  0  0
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 14  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 14  1  0  0  0  0
 17 10  2  0  0  0  0
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 21 12  2  0  0  0  0
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 25 22  1  0  0  0  0
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 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (458)
2313

>  <Formula> (458)
C22H21NO3

>  <MolWeight> (458)
347.40704

>  <Cat> (458)
S8014

>  <Name> (458)
GW9508

>  <Synonyms> (458)
N/A

>  <Target> (458)
GPR

>  <Form> (458)
Free Base

>  <CAS> (458)
885101-89-3

>  <URL> (458)
http://www.selleckchem.com/products/gw9508.html

$$$$
GW 0742.cdx
csChFnd80/03032211292D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (463)
2334

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C26H21N3O3

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423.46324

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S7086

>  <Name> (463)
IWR-1-endo

>  <Synonyms> (463)
IWR-1

>  <Target> (463)
Wnt/beta-catenin

>  <Form> (463)
Free Base

>  <CAS> (463)
1127442-82-3

>  <URL> (463)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (464)
2337

>  <Formula> (464)
C23H27ClO7

>  <MolWeight> (464)
450.90928

>  <Cat> (464)
S8022

>  <Name> (464)
Empagliflozin (BI10773)

>  <Synonyms> (464)
N/A

>  <Target> (464)
SGLT

>  <Form> (464)
Free Base

>  <CAS> (464)
864070-44-0

>  <URL> (464)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

$$$$
STATTIC.cdx
csChFnd80/03032211292D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
2340

>  <Formula> (465)
C8H5NO4S

>  <MolWeight> (465)
211.1946

>  <Cat> (465)
S7024

>  <Name> (465)
Stattic

>  <Synonyms> (465)
N/A

>  <Target> (465)
STAT

>  <Form> (465)
Free Base

>  <CAS> (465)
19983-44-9

>  <URL> (465)
http://www.selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/03032211292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
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2342

>  <Formula> (466)
C14H14ClN3O2S

>  <MolWeight> (466)
323.79786

>  <Cat> (466)
S8029

>  <Name> (466)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (466)
N/A

>  <Target> (466)
PPAR

>  <Form> (466)
Free Base

>  <CAS> (466)
50892-23-4

>  <URL> (466)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Mildronate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (467)
2347

>  <Formula> (467)
C6H15N2O2+

>  <MolWeight> (467)
147.1955

>  <Cat> (467)
S4130

>  <Name> (467)
Mildronate

>  <Synonyms> (467)
N/A

>  <Target> (467)
Hydroxylase

>  <Form> (467)
Free Base

>  <CAS> (467)
76144-81-5

>  <URL> (467)
https://www.selleckchem.com/products/mildronate.html

$$$$
GSK3787.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (468)
2353

>  <Formula> (468)
C15H12ClF3N2O3S

>  <MolWeight> (468)
392.7805896

>  <Cat> (468)
S8025

>  <Name> (468)
GSK3787

>  <Synonyms> (468)
N/A

>  <Target> (468)
PPAR

>  <Form> (468)
Free Base

>  <CAS> (468)
188591-46-0

>  <URL> (468)
https://www.selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (469)
2355

>  <Formula> (469)
C24H32N6O3

>  <MolWeight> (469)
452.54928

>  <Cat> (469)
S8040

>  <Name> (469)
GDC-0349

>  <Synonyms> (469)
RG7603

>  <Target> (469)
mTOR

>  <Form> (469)
Free Base

>  <CAS> (469)
1207360-89-1

>  <URL> (469)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
untitled.cdx
csChFnd80/03032211292D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (470)
2361

>  <Formula> (470)
C21H16N6O2S2

>  <MolWeight> (470)
448.52074

>  <Cat> (470)
S1118

>  <Name> (470)
XL147 analogue

>  <Synonyms> (470)
SAR245408

>  <Target> (470)
PI3K 

>  <Form> (470)
Free Base

>  <CAS> (470)
956958-53-5

>  <URL> (470)
http://www.selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03032211292D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (471)
2365

>  <Formula> (471)
C16H15BrClN5O4S

>  <MolWeight> (471)
488.7434

>  <Cat> (471)
S1205

>  <Name> (471)
PIK-75 

>  <Synonyms> (471)
N/A

>  <Target> (471)
PI3K, DNA-PK

>  <Form> (471)
Hydrochloride

>  <CAS> (471)
372196-77-5

>  <URL> (471)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/03032211292D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (472)
2370

>  <Formula> (472)
C25H52NO4P

>  <MolWeight> (472)
461.658441

>  <Cat> (472)
S1037

>  <Name> (472)
Perifosine (KRX-0401)

>  <Synonyms> (472)
NSC639966

>  <Target> (472)
Akt

>  <Form> (472)
Free Base

>  <CAS> (472)
157716-52-4

>  <URL> (472)
http://www.selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (473)
2373

>  <Formula> (473)
C5H10N2O3

>  <MolWeight> (473)
146.1445

>  <Cat> (473)
S1893

>  <Name> (473)
D-glutamine

>  <Synonyms> (473)
N/A

>  <Target> (473)
GluR

>  <Form> (473)
Free Base

>  <CAS> (473)
5959-95-5

>  <URL> (473)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Ketoconazole.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (474)
2381

>  <Formula> (474)
C26H28Cl2N4O4

>  <MolWeight> (474)
531.43092

>  <Cat> (474)
S1353

>  <Name> (474)
Ketoconazole

>  <Synonyms> (474)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (474)
P450

>  <Form> (474)
Free Base

>  <CAS> (474)
65277-42-1

>  <URL> (474)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (475)
2382

>  <Formula> (475)
C18H11N3O2S

>  <MolWeight> (475)
333.36384

>  <Cat> (475)
S1360

>  <Name> (475)
GSK1059615

>  <Synonyms> (475)
N/A

>  <Target> (475)
PI3K, mTOR

>  <Form> (475)
Free Base

>  <CAS> (475)
958852-01-2

>  <URL> (475)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (476)
2390

>  <Formula> (476)
C26H37FN6O6S2

>  <MolWeight> (476)
612.7369832

>  <Cat> (476)
S1494

>  <Name> (476)
LY2228820

>  <Synonyms> (476)
N/A

>  <Target> (476)
p38 MAPK

>  <Form> (476)
Dimesylate

>  <CAS> (476)
862507-23-1

>  <URL> (476)
http://www.selleckchem.com/products/LY2228820.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/03032211292D

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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 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 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (477)
2400

>  <Formula> (477)
C23H27FN4O2

>  <MolWeight> (477)
410.4844832

>  <Cat> (477)
S1615

>  <Name> (477)
Risperidone (Risperdal)

>  <Synonyms> (477)
R 64 766, Risperdal

>  <Target> (477)
5-HT Receptor

>  <Form> (477)
Free Base

>  <CAS> (477)
106266-06-2

>  <URL> (477)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/03032211292D

 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
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (478)
2406

>  <Formula> (478)
C24H30O6

>  <MolWeight> (478)
414.4914

>  <Cat> (478)
S1707

>  <Name> (478)
Eplerenone

>  <Synonyms> (478)
Inspra

>  <Target> (478)
Glucocorticoid Receptor

>  <Form> (478)
Free Base

>  <CAS> (478)
107724-20-9

>  <URL> (478)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/03032211292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  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
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  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  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (479)
2420

>  <Formula> (479)
C15H18N2O

>  <MolWeight> (479)
242.31622

>  <Cat> (479)
S2251

>  <Name> (479)
(-)-Huperzine A (HupA)

>  <Synonyms> (479)
N/A

>  <Target> (479)
AChR & GluR

>  <Form> (479)
Free Base

>  <CAS> (479)
102518-79-6

>  <URL> (479)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Itraconazole.cdx
csChFnd80/03032211292D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
  3  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  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (480)
2423

>  <Formula> (480)
C35H38Cl2N8O4

>  <MolWeight> (480)
705.63342

>  <Cat> (480)
S2476

>  <Name> (480)
Itraconazole (Sporanox)

>  <Synonyms> (480)
Sporanox

>  <Target> (480)
P450 (e.g. CYP17)

>  <Form> (480)
Free Base

>  <CAS> (480)
84625-61-6

>  <URL> (480)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
ly404039.cdx
csChFnd80/03032211292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (481)
2428

>  <Formula> (481)
C7H9NO6S

>  <MolWeight> (481)
235.21446

>  <Cat> (481)
S6001

>  <Name> (481)
LY2140023 (LY404039)

>  <Synonyms> (481)
N/A 

>  <Target> (481)
GluR

>  <Form> (481)
Free Base

>  <CAS> (481)
635318-11-5

>  <URL> (481)
http://www.selleckchem.com/products/LY2140023(LY404039).html

$$$$
untitled.cdx
csChFnd80/03032211292D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (482)
N/A

>  <Target> (482)
p38 MAPK 

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Free Base

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745833-23-2

>  <URL> (482)
http://www.selleckchem.com/products/VX-702.html

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PK-1587.cdx
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2436

>  <Formula> (483)
C32H41N9O4

>  <MolWeight> (483)
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>  <Cat> (483)
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>  <Name> (483)
PF-05212384 (PKI-587)

>  <Synonyms> (483)
N/A 

>  <Target> (483)
mTOR, PI3K

>  <Form> (483)
Free Base

>  <CAS> (483)
1197160-78-3

>  <URL> (483)
http://www.selleckchem.com/products/pki587.html

$$$$
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>  <Mol_ID> (484)
2437

>  <Formula> (484)
C26H24F4N6O

>  <MolWeight> (484)
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>  <Cat> (484)
S2157

>  <Name> (484)
Taladegib (LY2940680)

>  <Synonyms> (484)
N/A

>  <Target> (484)
Hedgehog, Smoothened

>  <Form> (484)
Free Base

>  <CAS> (484)
1258861-20-9

>  <URL> (484)
http://www.selleckchem.com/products/ly2940680.html

$$$$
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csChFnd80/03032211292D

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C25H19NO3S

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S2638

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NU7441(KU-57788)

>  <Synonyms> (485)
N/A 

>  <Target> (485)
DNA-PK, PI3K

>  <Form> (485)
Free Base

>  <CAS> (485)
503468-95-9 

>  <URL> (485)
http://www.selleckchem.com/products/nu7441.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/03032211292D

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2461

>  <Formula> (486)
C25H21N3O

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379.45374

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S7037

>  <Name> (486)
Wnt-C59 (C59)

>  <Synonyms> (486)
N/A

>  <Target> (486)
Wnt/beta-catenin

>  <Form> (486)
Free Base

>  <CAS> (486)
1243243-89-1

>  <URL> (486)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (487)
2485

>  <Formula> (487)
C22H28FNa2O8P

>  <MolWeight> (487)
516.4046242

>  <Cat> (487)
S4028

>  <Name> (487)
Dexamethasone Sodium Phosphate

>  <Synonyms> (487)
N/A

>  <Target> (487)
IL Receptor

>  <Form> (487)
Disodium salt

>  <CAS> (487)
55203-24-2

>  <URL> (487)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AZD8186.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (488)
2495

>  <Formula> (488)
C24H25F2N3O4

>  <MolWeight> (488)
457.4698064

>  <Cat> (488)
S7694

>  <Name> (488)
AZD8186

>  <Synonyms> (488)
N/A

>  <Target> (488)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (488)
Free Base

>  <CAS> (488)
1627494-13-6

>  <URL> (488)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/03032211292D

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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (489)
2496

>  <Formula> (489)
C18H23N5NaO8P

>  <MolWeight> (489)
491.367451

>  <Cat> (489)
S7858

>  <Name> (489)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (489)
dbcAMP

>  <Target> (489)
PKA

>  <Form> (489)
sodium salt

>  <CAS> (489)
16980-89-5

>  <URL> (489)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/03032211292D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (490)
2500

>  <Formula> (490)
C10H10BrN5NaO6P

>  <MolWeight> (490)
430.083831

>  <Cat> (490)
S7857

>  <Name> (490)
8-Bromo-cAMP

>  <Synonyms> (490)
N/A

>  <Target> (490)
PKA

>  <Form> (490)
sodium salt

>  <CAS> (490)
76939-46-3

>  <URL> (490)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/03032211292D

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M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (491)
2503

>  <Formula> (491)
C28H29Cl2N3OS

>  <MolWeight> (491)
526.52036

>  <Cat> (491)
S7779

>  <Name> (491)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (491)
N/A

>  <Target> (491)
Hedgehog/Smoothened

>  <Form> (491)
Hydrochloride

>  <CAS> (491)
912545-86-9

>  <URL> (491)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
Oltipraz.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (492)
2508

>  <Formula> (492)
C8H6N2S3

>  <MolWeight> (492)
226.34164

>  <Cat> (492)
S7864

>  <Name> (492)
Oltipraz

>  <Synonyms> (492)
N/A

>  <Target> (492)
Nrf2

>  <Form> (492)
Free Base

>  <CAS> (492)
64224-21-1

>  <URL> (492)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (493)
2509

>  <Formula> (493)
C28H32O6

>  <MolWeight> (493)
464.55008

>  <Cat> (493)
S7259

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1608125-21-8

>  <URL> (501)
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AZD3264

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N/A

>  <Target> (502)
I¦ÊB/IKK

>  <Form> (502)
Free Base

>  <CAS> (502)
1609281-86-8

>  <URL> (502)
http://www.selleckchem.com/products/azd3264.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03032211292D

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>  <Formula> (503)
C21H25ClN2O2

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372.8884

>  <Cat> (503)
S8483

>  <Name> (503)
CBL0137(CBL-0137)

>  <Synonyms> (503)
CBLC137, Curaxin 137

>  <Target> (503)
FACT,p53,NF-¦ÊB 

>  <Form> (503)
hydrochloride

>  <CAS> (503)
1197397-89-9

>  <URL> (503)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5121 Phytol.cdx
csChFnd80/03032211292D

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2549

>  <Formula> (504)
C20H40O

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296.531

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S5121

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Phytol

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trans-Phytol

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PPAR¦Á

>  <Form> (504)
free base

>  <CAS> (504)
150-86-7

>  <URL> (504)
http://www.selleckchem.com/products/phytol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/03032211292D

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Cinnamaldehyde

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N/A

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TRPA1

>  <Form> (505)
free base

>  <CAS> (505)
14371-10-9

>  <URL> (505)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/03032211292D

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C19H21NO2

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Nuciferine

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Others

>  <Form> (506)
free base

>  <CAS> (506)
475-83-2

>  <URL> (506)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (507)
2565

>  <Formula> (507)
C10H14O

>  <MolWeight> (507)
150.21756

>  <Cat> (507)
S3788

>  <Name> (507)
Carvacrol

>  <Synonyms> (507)
cymophenol

>  <Target> (507)
Others

>  <Form> (507)
free base

>  <CAS> (507)
499-75-2

>  <URL> (507)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3752 isoleucine.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (508)
2567

>  <Formula> (508)
C6H13NO2

>  <MolWeight> (508)
131.17292

>  <Cat> (508)
S3752

>  <Name> (508)
isoleucine

>  <Synonyms> (508)
Ile

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
73-32-5

>  <URL> (508)
http://www.selleckchem.com/products/isoleucine.html

$$$$
14028-44-5.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (509)
2587

>  <Formula> (509)
C17H16ClN3O

>  <MolWeight> (509)
313.78144

>  <Cat> (509)
S4218

>  <Name> (509)
Amoxapine

>  <Synonyms> (509)
N/A

>  <Target> (509)
GlyT

>  <Form> (509)
Free Base

>  <CAS> (509)
14028-44-5

>  <URL> (509)
http://www.selleckchem.com/products/amoxapine.html

$$$$
GW501516.cds
csChFnd80/03032211292D

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2598

>  <Formula> (510)
C21H18F3NO3S2

>  <MolWeight> (510)
453.4977296

>  <Cat> (510)
S5615

>  <Name> (510)
GW501516

>  <Synonyms> (510)
N/A

>  <Target> (510)
PPAR¦Ä

>  <Form> (510)
free base

>  <CAS> (510)
317318-70-0

>  <URL> (510)
http://selleckchem.com/products/.html

$$$$
purmorphamine.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (511)
2600

>  <Formula> (511)
C31H32N6O2

>  <MolWeight> (511)
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>  <Cat> (511)
S3042

>  <Name> (511)
Purmorphamine

>  <Synonyms> (511)
N/A

>  <Target> (511)
Hedgehog/Smoothened

>  <Form> (511)
Free Base

>  <CAS> (511)
483367-10-8

>  <URL> (511)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
T0901317.cdx
csChFnd80/03032211292D

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2603

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C17H12F9NO3S

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S7076

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T0901317

>  <Synonyms> (512)
N/A

>  <Target> (512)
Liver X Receptor

>  <Form> (512)
Free Base

>  <CAS> (512)
293754-55-9

>  <URL> (512)
http://www.selleckchem.com/products/t0901317.html

$$$$
TIC10.cdx
csChFnd80/03032211292D

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2606

>  <Formula> (513)
C24H26N4O

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S7127

>  <Name> (513)
TIC10 analogue

>  <Synonyms> (513)
TRAIL-inducing Compound 10

>  <Target> (513)
Akt

>  <Form> (513)
Free Base

>  <CAS> (513)
41276-02-2

>  <URL> (513)
http://www.selleckchem.com/products/tic10.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (514)
2612

>  <Formula> (514)
C17H13N5

>  <MolWeight> (514)
287.31862

>  <Cat> (514)
S7223

>  <Name> (514)
RepSox

>  <Synonyms> (514)
E-616452, SJN 2511

>  <Target> (514)
TGF-beta/Smad

>  <Form> (514)
Free Base

>  <CAS> (514)
446859-33-2

>  <URL> (514)
http://www.selleckchem.com/products/repsox.html

$$$$
ZM39923 HCl.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (515)
2617

>  <Formula> (515)
C23H26ClNO

>  <MolWeight> (515)
367.91164

>  <Cat> (515)
S8004

>  <Name> (515)
ZM 39923 HCl

>  <Synonyms> (515)
N/A

>  <Target> (515)
JAK

>  <Form> (515)
HCl

>  <CAS> (515)
1021868-92-7

>  <URL> (515)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (516)
2619

>  <Formula> (516)
C12H11N3O

>  <MolWeight> (516)
213.23524

>  <Cat> (516)
S8076

>  <Name> (516)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (516)
N/A

>  <Target> (516)
Dehydrogenase

>  <Form> (516)
Free Base

>  <CAS> (516)
91396-88-2

>  <URL> (516)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
CZC24832.cdx
csChFnd80/03032211292D

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2626

>  <Formula> (517)
C15H17FN6O2S

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364.3978832

>  <Cat> (517)
S7018

>  <Name> (517)
CZC24832

>  <Synonyms> (517)
N/A

>  <Target> (517)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (517)
Free Base

>  <CAS> (517)
1159824-67-5

>  <URL> (517)
http://www.selleckchem.com/products/czc24832.html

$$$$
XL388.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (518)
2631

>  <Formula> (518)
C23H22FN3O4S

>  <MolWeight> (518)
455.5018832

>  <Cat> (518)
S7035

>  <Name> (518)
XL388

>  <Synonyms> (518)
N/A

>  <Target> (518)
mTOR

>  <Form> (518)
Free Base

>  <CAS> (518)
1251156-08-7

>  <URL> (518)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03032211292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (519)
2633

>  <Formula> (519)
C24H27Cl2N5O

>  <MolWeight> (519)
472.41008

>  <Cat> (519)
S7306

>  <Name> (519)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (519)
BML-275,Compound C

>  <Target> (519)
AMPK

>  <Form> (519)
Dihydrochloride

>  <CAS> (519)
1219168-18-9

>  <URL> (519)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (520)
2637

>  <Formula> (520)
C24H21F2NO4

>  <MolWeight> (520)
425.4246464

>  <Cat> (520)
S7214

>  <Name> (520)
Skepinone-L

>  <Synonyms> (520)
N/A

>  <Target> (520)
p38 MAPK

>  <Form> (520)
Free Base

>  <CAS> (520)
1221485-83-1

>  <URL> (520)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
bms-345541.cdx
csChFnd80/03032211292D

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2689

>  <Formula> (521)
C14H17N5

>  <MolWeight> (521)
255.31828

>  <Cat> (521)
S8044

>  <Name> (521)
bms-345541

>  <Synonyms> (521)
N/A

>  <Target> (521)
I¦ÊB/IKK

>  <Form> (521)
Free Base

>  <CAS> (521)
445430-58-0

>  <URL> (521)
http://www.selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/03032211292D

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1059734-66-5

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csChFnd80/03032211292D

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JAK

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Free Base

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945755-56-6

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http://www.selleckchem.com/products/xl019.html

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GSK2606414.cdx
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Free Base

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1337531-36-8

>  <URL> (524)
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M  END
>  <Mol_ID> (525)
2708

>  <Formula> (525)
C28H32N4O3

>  <MolWeight> (525)
472.57868

>  <Cat> (525)
S8057

>  <Name> (525)
Pacritinib (SB1518)

>  <Synonyms> (525)
N/A

>  <Target> (525)
JAK

>  <Form> (525)
Free Base

>  <CAS> (525)
937272-79-2

>  <URL> (525)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (526)
2710

>  <Formula> (526)
C16H20N2

>  <MolWeight> (526)
240.3434

>  <Cat> (526)
S7351

>  <Name> (526)
JSH-23

>  <Synonyms> (526)
N/A

>  <Target> (526)
NF-¦ÊB

>  <Form> (526)
Free Base

>  <CAS> (526)
749886-87-1

>  <URL> (526)
http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/03032211292D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (527)
2711

>  <Formula> (527)
C21H16ClF3N4O3

>  <MolWeight> (527)
464.8249496

>  <Cat> (527)
S7397

>  <Name> (527)
Sorafenib

>  <Synonyms> (527)
BAY 43-9006

>  <Target> (527)
Raf

>  <Form> (527)
Free Base

>  <CAS> (527)
284461-73-0

>  <URL> (527)
http://www.selleckchem.com/products/sorafenib.html

$$$$
WZ4003.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (528)
2716

>  <Formula> (528)
C25H29ClN6O3

>  <MolWeight> (528)
496.98916

>  <Cat> (528)
S7317

>  <Name> (528)
WZ4003

>  <Synonyms> (528)
N/A

>  <Target> (528)
AMPK

>  <Form> (528)
Free Base

>  <CAS> (528)
1214265-58-3

>  <URL> (528)
http://www.selleckchem.com/products/wz4003.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03032211292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (529)
2720

>  <Formula> (529)
C17H16O4

>  <MolWeight> (529)
284.30654

>  <Cat> (529)
S7414

>  <Name> (529)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (529)
CAPE, Phenylethyl Caffeate

>  <Target> (529)
NF-¦ÊB

>  <Form> (529)
Free Base

>  <CAS> (529)
104594-70-9

>  <URL> (529)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/03032211292D

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1243244-14-5

>  <URL> (530)
http://www.selleckchem.com/products/lgk-974.html

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Wnt/beta-catenin

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1427782-89-5

>  <URL> (531)
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TGF-beta/Smad

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Free Base

>  <CAS> (532)
1431985-92-0

>  <URL> (532)
http://www.selleckchem.com/products/k02288.html

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924416-43-3

>  <URL> (533)
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1337532-29-2

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http://www.selleckchem.com/products/gsk2656157.html

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49671-76-3

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http://www.selleckchem.com/products/ZLN005.html

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Atglistatin.cdx
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Lipase

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Free Base

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1469924-27-3

>  <URL> (536)
http://www.selleckchem.com/products/atglistatin.html

$$$$
LDN193189 HCl.cdx
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C25H23ClN6

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LDN193189 HCl

>  <Synonyms> (537)
N/A

>  <Target> (537)
TGF-beta/Smad

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Hydrochloride

>  <CAS> (537)
1062368-62-0

>  <URL> (537)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
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C13H12N4O2S2

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>  <Target> (539)
PERK

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Free Base

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AGI-6780

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N/A

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Dehydrogenase

>  <Form> (540)
Free Base 

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1432660-47-3

>  <URL> (540)
http://www.selleckchem.com/products/agi-6780.html

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Others

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Free Base

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252017-04-2

>  <URL> (541)
http://www.selleckchem.com/products/azd7545.html

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1062368-49-3

>  <URL> (542)
http://www.selleckchem.com/products/ml347.html

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C29H23N5O3S

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S7490

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WIKI4

>  <Synonyms> (547)
N/A

>  <Target> (547)
Wnt/beta-catenin

>  <Form> (547)
Free Base

>  <CAS> (547)
838818-26-1

>  <URL> (547)
http://www.selleckchem.com/products/wiki4.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
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2797

>  <Formula> (548)
C22H26FN3O2

>  <MolWeight> (548)
383.4591432

>  <Cat> (548)
S7215

>  <Name> (548)
Losmapimod

>  <Synonyms> (548)
GW856553X, GW856553, GSK-AHAB

>  <Target> (548)
p38 MAPK

>  <Form> (548)
Free Base

>  <CAS> (548)
585543-15-3

>  <URL> (548)
http://www.selleckchem.com/products/losmapimod.html

$$$$
SC75741.cdx
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2802

>  <Formula> (549)
C29H23N7O2S2

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>  <Cat> (549)
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>  <Name> (549)
SC75741

>  <Synonyms> (549)
N/A

>  <Target> (549)
NF-¦ÊB

>  <Form> (549)
Free Base

>  <CAS> (549)
913822-46-5

>  <URL> (549)
http://www.selleckchem.com/products/sc75741.html

$$$$
Darapladib.cdx
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N/A

>  <Target> (550)
Phospholipase (e.g. PLA)

>  <Form> (550)
Free Base

>  <CAS> (550)
356057-34-6

>  <URL> (550)
http://www.selleckchem.com/products/darapladib-sb-480848.html

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XMD8-92

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N/A

>  <Target> (551)
ERK

>  <Form> (551)
Free Base

>  <CAS> (551)
1234480-50-2

>  <URL> (551)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
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C21H24N4O4

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PF-04620110

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N/A

>  <Target> (552)
Transferase

>  <Form> (552)
Free Base

>  <CAS> (552)
1109276-89-2

>  <URL> (552)
http://www.selleckchem.com/products/pf-04620110.html

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>  <Synonyms> (553)
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>  <Target> (553)
Wnt/beta-catenin

>  <Form> (553)
Free Base

>  <CAS> (553)
686770-61-6

>  <URL> (553)
http://www.selleckchem.com/products/iwp-2.html

$$$$
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885434-70-8

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>  <Synonyms> (558)
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>  <Target> (558)
STAT

>  <Form> (558)
Free Base

>  <CAS> (558)
1456632-40-8

>  <URL> (558)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
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M  END
>  <Mol_ID> (559)
2847

>  <Formula> (559)
C52H79N5O12

>  <MolWeight> (559)
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>  <Cat> (559)
S7091

>  <Name> (559)
Zotarolimus (ABT-578)

>  <Synonyms> (559)
N/A

>  <Target> (559)
mTOR

>  <Form> (559)
Free Base

>  <CAS> (559)
221877-54-9

>  <URL> (559)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
filgotinib.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (560)
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>  <Formula> (560)
C21H23N5O3S

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>  <Cat> (560)
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>  <Name> (560)
Filgotinib£¨GLPG0643)

>  <Synonyms> (560)
N/A

>  <Target> (560)
JAK

>  <Form> (560)
Free Base

>  <CAS> (560)
1206161-97-8

>  <URL> (560)
http://www.selleckchem.com/products/filgotinib.html

$$$$
WS6 .cdx
csChFnd80/03032211292D

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>  <URL> (568)
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M  END
>  <Mol_ID> (569)
2912

>  <Formula> (569)
C26H44O4

>  <MolWeight> (569)
420.62516

>  <Cat> (569)
S7660

>  <Name> (569)
Obeticholic Acid

>  <Synonyms> (569)
INT-747, 6-ECDCA

>  <Target> (569)
FXR

>  <Form> (569)
Free Base

>  <CAS> (569)
459789-99-2

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (570)
2931

>  <Formula> (570)
C22H22O8

>  <MolWeight> (570)
414.40528

>  <Cat> (570)
S7668

>  <Name> (570)
Picropodophyllin (PPP)

>  <Synonyms> (570)
AXL1717

>  <Target> (570)
IGF-1R

>  <Form> (570)
Free Base

>  <CAS> (570)
477-47-4

>  <URL> (570)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Piperlongumine.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (571)
2936

>  <Formula> (571)
C17H19NO5

>  <MolWeight> (571)
317.33646

>  <Cat> (571)
S7551

>  <Name> (571)
Piperlongumine

>  <Synonyms> (571)
PPLGM

>  <Target> (571)
ROS,CRM

>  <Form> (571)
Free Base

>  <CAS> (571)
20069-09-4

>  <URL> (571)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (572)
2937

>  <Formula> (572)
C17H16ClN3O

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313.78144

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S7563

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AT13148

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N/A

>  <Target> (572)
Akt

>  <Form> (572)
Free Base

>  <CAS> (572)
1056901-62-2

>  <URL> (572)
http://www.selleckchem.com/products/at13148.html

$$$$
SecinH3.cdx
csChFnd80/03032211292D

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2952

>  <Formula> (573)
C24H20N4O4S

>  <MolWeight> (573)
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>  <Name> (573)
SecinH3

>  <Synonyms> (573)
N/A

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <CAS> (573)
853625-60-2

>  <URL> (573)
http://www.selleckchem.com/products/secinh3.html

$$$$
PI-3065.cdx
csChFnd80/03032211292D

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PI-3065

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PI3K

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Free Base

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955977-50-1

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http://www.selleckchem.com/products/pi-3065.html

$$$$
SD208.cdx
csChFnd80/03032211292D

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M  END
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2962

>  <Formula> (575)
C17H10ClFN6

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352.7529032

>  <Cat> (575)
S7624

>  <Name> (575)
SD-208

>  <Synonyms> (575)
N/A

>  <Target> (575)
TGF-beta/Smad

>  <Form> (575)
Free Base

>  <CAS> (575)
627536-09-8

>  <URL> (575)
http://www.selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/03032211292D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (576)
2964

>  <Formula> (576)
C18H17F3N2O3R

>  <MolWeight> (576)
366.3343896

>  <Cat> (576)
S7457

>  <Name> (576)
XEN445

>  <Synonyms> (576)
N/A

>  <Target> (576)
Lipase

>  <Form> (576)
Free Base

>  <CAS> (576)
1515856-92-4

>  <URL> (576)
http://www.selleckchem.com/products/xen445.html

$$$$
Dovitinib Lactate.cdx
csChFnd80/03032211292D

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2971

>  <Formula> (577)
C24H27FN6O4

>  <MolWeight> (577)
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>  <Cat> (577)
S7765

>  <Name> (577)
Dovitinib (TKI258) Lactate

>  <Synonyms> (577)
N/A

>  <Target> (577)
FLT3

>  <Form> (577)
Lactate

>  <CAS> (577)
915769-50-5

>  <URL> (577)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
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>  <Mol_ID> (578)
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>  <Formula> (578)
C22H27FN4O2

>  <MolWeight> (578)
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>  <Cat> (578)
S7781

>  <Name> (578)
Sunitinib

>  <Synonyms> (578)
SU11248

>  <Target> (578)
PDGFR

>  <Form> (578)
Free Base

>  <CAS> (578)
557795-19-4

>  <URL> (578)
http://www.selleckchem.com/products/sunitinib.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/03032211292D

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3001

>  <Formula> (579)
C26H24N6O2S2

>  <MolWeight> (579)
516.63776

>  <Cat> (579)
S7792

>  <Name> (579)
SRT2104 (GSK2245840)

>  <Synonyms> (579)
N/A

>  <Target> (579)
Sirtuin

>  <Form> (579)
Free Base

>  <CAS> (579)
1093403-33-8

>  <URL> (579)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
LY2409881.cdx
csChFnd80/03032211292D

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3006

>  <Formula> (580)
C24H32Cl4N6OS

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594.42748

>  <Cat> (580)
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LY2409881

>  <Synonyms> (580)
N/A

>  <Target> (580)
I¦ÊB/IKK

>  <Form> (580)
Trihydrochloride

>  <CAS> (580)
946518-60-1

>  <URL> (580)
http://www.selleckchem.com/products/ly2409881.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (581)
3008

>  <Formula> (581)
C18H17Cl2FN4OS

>  <MolWeight> (581)
427.3231832

>  <Cat> (581)
S7521

>  <Name> (581)
Afuresertib (GSK2110183)

>  <Synonyms> (581)
N/A

>  <Target> (581)
Akt

>  <Form> (581)
Free Base

>  <CAS> (581)
1047644-62-1

>  <URL> (581)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
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883986-34-3

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326914-06-1

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http://www.selleckchem.com/products/mhy1485.html

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ERK5-IN-1

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ERK

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Free Base

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1435488-37-1

>  <URL> (588)
http://www.selleckchem.com/products/erk5-in-1.html

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Pilaralisib (XL147)

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N/A

>  <Target> (589)
PI3K

>  <Form> (589)
Free Base

>  <CAS> (589)
934526-89-3

>  <URL> (589)
http://www.selleckchem.com/products/pilaralisib-xl147.html

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C31H33FN6O3

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Pexmetinib (ARRY-614)

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N/A

>  <Target> (590)
p38 MAPK

>  <Form> (590)
Free Base

>  <CAS> (590)
945614-12-0

>  <URL> (590)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

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LY3009120

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N/A

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Raf

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Free Base

>  <CAS> (591)
1454682-72-4

>  <URL> (591)
http://www.selleckchem.com/products/ly3009120.html

$$$$
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M  END
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3034

>  <Formula> (592)
C26H28N8O

>  <MolWeight> (592)
468.55352

>  <Cat> (592)
S7318

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HTH-01-015

>  <Synonyms> (592)
N/A

>  <Target> (592)
AMPK

>  <Form> (592)
Free Base

>  <CAS> (592)
1613724-42-7

>  <URL> (592)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/03032211292D

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3037

>  <Formula> (593)
C21H22Cl2N4O2

>  <MolWeight> (593)
433.33098

>  <Cat> (593)
S7854

>  <Name> (593)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (593)
N/A

>  <Target> (593)
ERK

>  <Form> (593)
Free Base

>  <CAS> (593)
869886-67-9

>  <URL> (593)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (594)
3039

>  <Formula> (594)
C24H24N6O2S3

>  <MolWeight> (594)
524.68136

>  <Cat> (594)
S7753

>  <Name> (594)
BPTES

>  <Synonyms> (594)
N/A

>  <Target> (594)
Glutaminase

>  <Form> (594)
Free Base

>  <CAS> (594)
314045-39-1

>  <URL> (594)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/03032211292D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (595)
3040

>  <Formula> (595)
C24H25N5O

>  <MolWeight> (595)
399.4882

>  <Cat> (595)
S7840

>  <Name> (595)
Dorsomorphin (Compound C)

>  <Synonyms> (595)
Compound C, BML-275

>  <Target> (595)
AMPK

>  <Form> (595)
Free Base

>  <CAS> (595)
866405-64-3

>  <URL> (595)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/03032211292D

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Raf

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Free Base

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946128-88-7

>  <URL> (601)
http://www.selleckchem.com/products/ro5126766-ch5126766.html

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GSK621

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>  <Target> (602)
AMPK

>  <Form> (602)
Free Base

>  <CAS> (602)
1346607-05-3

>  <URL> (602)
http://www.selleckchem.com/products/gsk621.html

$$$$
Sotagliflozin (LX4211).cdx
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N/A

>  <Target> (603)
SGLT

>  <Form> (603)
Free Base

>  <CAS> (603)
1018899-04-1

>  <URL> (603)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
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>  <Formula> (604)
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>  <Cat> (604)
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>  <Name> (604)
Motolimod (VTX-2337)

>  <Synonyms> (604)
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>  <Target> (604)
TLR

>  <Form> (604)
Free Base

>  <CAS> (604)
926927-61-9

>  <URL> (604)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

$$$$
NCT-501.cdx
csChFnd80/03032211292D

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Dehydrogenase

>  <Form> (606)
Free Base

>  <CAS> (606)
459147-39-8

>  <URL> (606)
http://www.selleckchem.com/products/sw033291.html

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>  <Synonyms> (607)
N/A

>  <Target> (607)
JAK

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Free Base

>  <CAS> (607)
944842-54-0

>  <URL> (607)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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ERK

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TLR

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Free Base

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144875-48-9

>  <URL> (609)
http://www.selleckchem.com/products/resiquimod.html

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Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03032211292D

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Voxtalisib (XL765, SAR245409)

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>  <Target> (610)
PI3K

>  <Form> (610)
Free Base

>  <CAS> (610)
934493-76-2

>  <URL> (610)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

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PS-1145.cdx
csChFnd80/03032211292D

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I¦ÊB/IKK

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Free base

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431898-65-6

>  <URL> (611)
http://www.selleckchem.com/products/ps-1145.html

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STA-21.cdx
csChFnd80/03032211292D

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C19H14O4

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N/A

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STAT

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Free Base

>  <CAS> (612)
111540-00-2

>  <URL> (612)
http://www.selleckchem.com/products/sta-21.html

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CC-223.cdx
csChFnd80/03032211292D

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>  <Target> (613)
mTOR

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>  <CAS> (613)
1228013-30-6

>  <URL> (613)
http://www.selleckchem.com/products/cc-223.html

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GSK2141795.cdx
csChFnd80/03032211292D

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S7492

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Uprosertib (GSK2141795)

>  <Synonyms> (614)
GSK795

>  <Target> (614)
Akt

>  <Form> (614)
Free Base

>  <CAS> (614)
1047634-65-0

>  <URL> (614)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
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3119

>  <Formula> (615)
C19H19ClN4O3

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386.83216

>  <Cat> (615)
S8178

>  <Name> (615)
Wnt agonist 1

>  <Synonyms> (615)
N/A

>  <Target> (615)
Wnt/beta-catenin

>  <Form> (615)
Hydrochloride

>  <CAS> (615)
853220-52-7(free-base)

>  <URL> (615)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
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>  <Mol_ID> (616)
3124

>  <Formula> (616)
C21H24ClN7O

>  <MolWeight> (616)
425.91456

>  <Cat> (616)
S7980

>  <Name> (616)
VPS34-IN1

>  <Synonyms> (616)
Vps34-IN-1

>  <Target> (616)
PI3K

>  <Form> (616)
Free Base

>  <CAS> (616)
1383716-33-3

>  <URL> (616)
http://www.selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (617)
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C25H28N6O

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AZ6102

>  <Synonyms> (617)
AZ-6102

>  <Target> (617)
PPAR

>  <Form> (617)
Free Base

>  <CAS> (617)
1645286-75-4

>  <URL> (617)
http://www.selleckchem.com/products/az6102.html

$$$$
Oclacitinib maleate.cdx
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738606-46-7

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AG-221 (Enasidenib).cdx
csChFnd80/03032211292D

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M  END
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3154

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C19H17F6N7O

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S8205

>  <Name> (627)
AG-221 (Enasidenib)

>  <Synonyms> (627)
N/A

>  <Target> (627)
Dehydrogenase

>  <Form> (627)
Free Base

>  <CAS> (627)
1446502-11-9

>  <URL> (627)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
PLX7904.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (628)
3159

>  <Formula> (628)
C24H22F2N6O3S

>  <MolWeight> (628)
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S7964

>  <Name> (628)
PLX7904

>  <Synonyms> (628)
PB04

>  <Target> (628)
Raf

>  <Form> (628)
Free Base

>  <CAS> (628)
1393465-84-3

>  <URL> (628)
http://www.selleckchem.com/products/plx7904.html

$$$$
MRT68921.cdx
csChFnd80/03032211292D

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A   35
xHCl
M  END
>  <Mol_ID> (629)
3163

>  <Formula> (629)
C26H36N6O2R

>  <MolWeight> (629)
464.60304

>  <Cat> (629)
S7948

>  <Name> (629)
MRT67307 HCl

>  <Synonyms> (629)
N/A

>  <Target> (629)
I¦ÊB/IKK

>  <Form> (629)
hydrochloride

>  <CAS> (629)
1190378-57-4 (free-base)

>  <URL> (629)
http://www.selleckchem.com/products/mrt67307.html

$$$$
BI-78D3.cdx
csChFnd80/03032211292D

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>  <Formula> (630)
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csChFnd80/03032211292D

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    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
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    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  2  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
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (634)
3193

>  <Formula> (634)
C30H40N4O6S

>  <MolWeight> (634)
584.7268

>  <Cat> (634)
S7974

>  <Name> (634)
L755507

>  <Synonyms> (634)
N/A

>  <Target> (634)
Adrenergic Receptor

>  <Form> (634)
Free Base

>  <CAS> (634)
159182-43-1

>  <URL> (634)
http://www.selleckchem.com/products/l755507.html

$$$$
IQ-1.cdx
csChFnd80/03032211292D

 27 29  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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   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  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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    0.0000    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
  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
 10 12  2  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  2  0  0  0  0
 18 11  1  0  0  0  0
 17 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
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  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (635)
3202

>  <Formula> (635)
C21H22N4O2

>  <MolWeight> (635)
362.42498

>  <Cat> (635)
S8248

>  <Name> (635)
IQ-1

>  <Synonyms> (635)
N/A

>  <Target> (635)
Wnt/beta-catenin

>  <Form> (635)
Free Base

>  <CAS> (635)
331001-62-8

>  <URL> (635)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/03032211292D

 20 22  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (636)
3203

>  <Formula> (636)
C11H13IN4O4

>  <MolWeight> (636)
392.14979

>  <Cat> (636)
S8314

>  <Name> (636)
5-Iodotubercidin

>  <Synonyms> (636)
NSC 113939, 5-ITu

>  <Target> (636)
Adenosine Receptor

>  <Form> (636)
Free Base

>  <CAS> (636)
24386-93-4

>  <URL> (636)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/03032211292D

 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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (637)
3205

>  <Formula> (637)
C22H30N6O4S

>  <MolWeight> (637)
474.5764

>  <Cat> (637)
S4684

>  <Name> (637)
Sildenafil

>  <Synonyms> (637)
Revatio, UK-92480, Viagra

>  <Target> (637)
PDE

>  <Form> (637)
Free Base

>  <CAS> (637)
139755-83-2

>  <URL> (637)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4695 D panthenol.cdx
csChFnd80/03032211292D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 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> (638)
3208

>  <Formula> (638)
C9H19NO4

>  <MolWeight> (638)
205.25146

>  <Cat> (638)
S4695

>  <Name> (638)
D panthenol

>  <Synonyms> (638)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (638)
Vitamin

>  <Form> (638)
Free Base

>  <CAS> (638)
81-13-0

>  <URL> (638)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03032211292D

 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> (639)
3210

>  <Formula> (639)
C29H50O2

>  <MolWeight> (639)
430.7061

>  <Cat> (639)
S4686

>  <Name> (639)
Vitamin E

>  <Synonyms> (639)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (639)
COX,VEGFR

>  <Form> (639)
Free Base

>  <CAS> (639)
21590

>  <URL> (639)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/03032211292D

 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
    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
    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
    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 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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    9.6995    4.2000    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    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
  9 10  1  0  0  0  0
 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> (640)
3215

>  <Formula> (640)
C15H10O4

>  <MolWeight> (640)
254.2375

>  <Cat> (640)
S8319

>  <Name> (640)
7,8-Dihydroxyflavone

>  <Synonyms> (640)
7,8-DHF

>  <Target> (640)
Trk receptor

>  <Form> (640)
Free Base

>  <CAS> (640)
38183-03-8

>  <URL> (640)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MLR-1023.cdx
csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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 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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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
 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
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (641)
3219

>  <Formula> (641)
C11H10N2O2

>  <MolWeight> (641)
202.2093

>  <Cat> (641)
S8321

>  <Name> (641)
MLR-1023

>  <Synonyms> (641)
Tolimidone, CP-26154

>  <Target> (641)
Others

>  <Form> (641)
Free Base

>  <CAS> (641)
41964-07-2

>  <URL> (641)
http://www.selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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
    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 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
    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 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
    8.4870    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
    9.6995    0.0000    0.0000 N   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
   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
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0829    5.5282    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
  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  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  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  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
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (642)
3220

>  <Formula> (642)
C23H26N4O3

>  <MolWeight> (642)
406.47754

>  <Cat> (642)
S8322

>  <Name> (642)
LY3023414

>  <Synonyms> (642)
GTPL8918

>  <Target> (642)
Akt

>  <Form> (642)
Free Base

>  <CAS> (642)
1386874-06-1

>  <URL> (642)
http://www.selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/03032211292D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.3340    4.8497    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7589    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (643)
3221

>  <Formula> (643)
C24H42O7P2

>  <MolWeight> (643)
504.533602

>  <Cat> (643)
S8302

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SR-12813

>  <Synonyms> (643)
N/A

>  <Target> (643)
HMG-CoA Reductase

>  <Form> (643)
Free Base

>  <CAS> (643)
126411-39-0

>  <URL> (643)
http://www.selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (644)
3222

>  <Formula> (644)
C18H19BrN2S

>  <MolWeight> (644)
375.32586

>  <Cat> (644)
S8284

>  <Name> (644)
Fatostatin

>  <Synonyms> (644)
Fatostatin A

>  <Target> (644)
Others

>  <Form> (644)
hydrobromide

>  <CAS> (644)
298197-04-3

>  <URL> (644)
http://www.selleckchem.com/products/fatostatin.html

$$$$
SQ22536.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (645)
3232

>  <Formula> (645)
C9H11N5O

>  <MolWeight> (645)
205.21654

>  <Cat> (645)
S8283

>  <Name> (645)
SQ22536

>  <Synonyms> (645)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (645)
cAMP

>  <Form> (645)
Free Base

>  <CAS> (645)
17318-31-9

>  <URL> (645)
http://www.selleckchem.com/products/sq22536.html

$$$$
SIS3.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (646)
3236

>  <Formula> (646)
C28H28ClN3O3

>  <MolWeight> (646)
489.99322

>  <Cat> (646)
S7959

>  <Name> (646)
SIS3 HCl

>  <Synonyms> (646)
N/A

>  <Target> (646)
TGF-beta/Smad

>  <Form> (646)
hydrochloride

>  <CAS> (646)
521984-48-5

>  <URL> (646)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (647)
3237

>  <Formula> (647)
C24H24F5N5O

>  <MolWeight> (647)
493.472276

>  <Cat> (647)
S8200

>  <Name> (647)
MK-4101

>  <Synonyms> (647)
N/A

>  <Target> (647)
Hedgehog/Smoothened

>  <Form> (647)
Free Base

>  <CAS> (647)
935273-79-3

>  <URL> (647)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (648)
3241

>  <Formula> (648)
C8H12O4

>  <MolWeight> (648)
172.17848

>  <Cat> (648)
S4712

>  <Name> (648)
Diethylmaleate

>  <Target> (648)
Others

>  <Form> (648)
Free Base

>  <CAS> (648)
141-05-9

>  <URL> (648)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
GS-9620.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (649)
3246

>  <Formula> (649)
C22H30N6O2

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410.5126

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S7221

>  <Name> (649)
GS-9620

>  <Synonyms> (649)
N/A

>  <Target> (649)
Others

>  <Form> (649)
Free Base

>  <CAS> (649)
1228585-88-3

>  <URL> (649)
http://www.selleckchem.com/products/gs-9620.html

$$$$
KYA1797K.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (650)
3247

>  <Formula> (650)
C17H11KN2O6S2

>  <MolWeight> (650)
442.50734

>  <Cat> (650)
S8327

>  <Name> (650)
KYA1797K

>  <Synonyms> (650)
N/A

>  <Target> (650)
Wnt/beta-catenin

>  <Form> (650)
potassium salt

>  <CAS> (650)
1956356-56-1

>  <URL> (650)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (651)
3248

>  <Formula> (651)
C22H31N9O3

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S7966

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AZD8835

>  <Synonyms> (651)
N/A

>  <Target> (651)
PI3K

>  <Form> (651)
Free Base

>  <CAS> (651)
1620576-64-8

>  <URL> (651)
http://www.selleckchem.com/products/azd8835.html

$$$$
NSC228155.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (652)
3257

>  <Formula> (652)
C11H6N4O4S

>  <MolWeight> (652)
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>  <Cat> (652)
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>  <Name> (652)
NSC228155

>  <Synonyms> (652)
N/A

>  <Target> (652)
EGFR

>  <Form> (652)
Free Base

>  <CAS> (652)
113104-25-9

>  <URL> (652)
http://www.selleckchem.com/products/nsc228155.html

$$$$
BMS-911543.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (653)
3260

>  <Formula> (653)
C23H28N8O

>  <MolWeight> (653)
432.52142

>  <Cat> (653)
S7144

>  <Name> (653)
BMS-911543

>  <Synonyms> (653)
N/A

>  <Target> (653)
JAK

>  <Form> (653)
Free Base

>  <CAS> (653)
1271022-90-2

>  <URL> (653)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/03032211292D

 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> (654)
3262

>  <Formula> (654)
C23H22O6

>  <MolWeight> (654)
394.41718

>  <Cat> (654)
S8132

>  <Name> (654)
Deguelin

>  <Synonyms> (654)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (654)
Akt

>  <Form> (654)
Free Base

>  <CAS> (654)
522-17-8

>  <URL> (654)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/03032211292D

  7  6  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
    3.6373    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> (655)
3263

>  <Formula> (655)
C4H9NO2

>  <MolWeight> (655)
103.11976

>  <Cat> (655)
S4700

>  <Name> (655)
4-Aminobutyric acid

>  <Synonyms> (655)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (655)
GABA Receptor

>  <Form> (655)
Free Base

>  <CAS> (655)
20791

>  <URL> (655)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/03032211292D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (656)
3264

>  <Formula> (656)
C3H7NO2

>  <MolWeight> (656)
89.09318

>  <Cat> (656)
S4702

>  <Name> (656)
Sarcosine

>  <Synonyms> (656)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (656)
NMDAR

>  <Form> (656)
Free Base

>  <CAS> (656)
107-97-1

>  <URL> (656)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/03032211292D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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 13 15  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (657)
3267

>  <Formula> (657)
C26H40O5

>  <MolWeight> (657)
432.5928

>  <Cat> (657)
S4709

>  <Name> (657)
Latanoprost

>  <Synonyms> (657)
Xalatan, PhXA41, PHXA-41

>  <Target> (657)
GPR

>  <Form> (657)
Free Base

>  <CAS> (657)
130209-82-4

>  <URL> (657)
http://www.selleckchem.com/products/latanoprost.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03032211292D

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    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (658)
3270

>  <Formula> (658)
C22H15F3N4O2

>  <MolWeight> (658)
424.3753096

>  <Cat> (658)
S8189

>  <Name> (658)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (658)
N/A

>  <Target> (658)
VEGFR

>  <Form> (658)
Free Base

>  <CAS> (658)
861875-60-7

>  <URL> (658)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Pamapimod.cdx
csChFnd80/03032211292D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    7.0000    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
    8.4871    4.9000    0.0000 C   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
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    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    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 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
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  2 14  1  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (659)
3274

>  <Formula> (659)
C19H20F2N4O4

>  <MolWeight> (659)
406.3833064

>  <Cat> (659)
S8125

>  <Name> (659)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (659)
N/A

>  <Target> (659)
p38 MAPK

>  <Form> (659)
Free Base

>  <CAS> (659)
449811-01-2

>  <URL> (659)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/03032211292D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (660)
3275

>  <Formula> (660)
C15H20O2

>  <MolWeight> (660)
232.3181

>  <Cat> (660)
S8318

>  <Name> (660)
Alantolactone

>  <Synonyms> (660)
helenin, helenine, Eupatal

>  <Target> (660)
Others

>  <Form> (660)
Free Base

>  <CAS> (660)
546-43-0

>  <URL> (660)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/03032211292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (661)
3277

>  <Formula> (661)
C14H14N4O3

>  <MolWeight> (661)
286.28596

>  <Cat> (661)
S8320

>  <Name> (661)
SKL2001

>  <Synonyms> (661)
N/A

>  <Target> (661)
Wnt/beta-catenin

>  <Form> (661)
Free Base

>  <CAS> (661)
909089-13-0

>  <URL> (661)
http://www.selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/03032211292D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    7.6731    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2354    0.0000 N   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  0  0  0  0
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  2  7  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (662)
3278

>  <Formula> (662)
C2H8Cl3NO2Te

>  <MolWeight> (662)
312.04942

>  <Cat> (662)
S8301

>  <Name> (662)
AS101

>  <Synonyms> (662)
N/A

>  <Target> (662)
Others

>  <Form> (662)
Coordination Co

>  <CAS> (662)
106566-58-9

>  <URL> (662)
http://www.selleckchem.com/products/as101.html

$$$$
BFH772.cdx
csChFnd80/03032211292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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1384426-12-3

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PI3K

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1382979-44-3

>  <URL> (665)
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Etomoxir (Na salt).cdx
csChFnd80/03032211292D

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sodium salt

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ARQ 092.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (673)
3337

>  <Formula> (673)
C27H25ClN6

>  <MolWeight> (673)
468.9806

>  <Cat> (673)
S8339

>  <Name> (673)
Miransertib (ARQ 092)HCl

>  <Synonyms> (673)
Miransertib

>  <Target> (673)
Akt

>  <Form> (673)
hydrochloride

>  <CAS> (673)
1313883-00-9

>  <URL> (673)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/03032211292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (674)
3339

>  <Formula> (674)
C21H25N7O

>  <MolWeight> (674)
391.4695

>  <Cat> (674)
S8456

>  <Name> (674)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (674)
N/A

>  <Target> (674)
PI3K

>  <Form> (674)
Free Base

>  <CAS> (674)
1383716-46-8

>  <URL> (674)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
BP-1-102.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (675)
3341

>  <Formula> (675)
C29H27F5N2O6S

>  <MolWeight> (675)
626.591496

>  <Cat> (675)
S7769

>  <Name> (675)
BP-1-102

>  <Synonyms> (675)
N/A

>  <Target> (675)
STAT

>  <Form> (675)
Free Base

>  <CAS> (675)
1334493-07-0

>  <URL> (675)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
PNU-74654.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (676)
3347

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http://www.selleckchem.com/products/lxr-623-way-252623.html

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Salermide.cdx
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Salermide

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N/A

>  <Target> (681)
Sirtuin

>  <Form> (681)
Free Base

>  <CAS> (681)
1105698-15-4

>  <URL> (681)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
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CP21R7 (CP21)

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N/A

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Wnt/beta-catenin

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Free Base

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125314-13-8

>  <URL> (682)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
Bioymifi.cdx
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3374

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C22H12BrN3O4S

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Bioymifi

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N/A

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TNF-alpha

>  <Form> (683)
Free Base

>  <CAS> (683)
1420071-30-2

>  <URL> (683)
http://www.selleckchem.com/products/bioymifi.html

$$$$
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PI3K

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Free Base

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1532533-67-7

>  <URL> (684)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
PD-166866.cdx
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PD-166866

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N/A

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FGFR

>  <Form> (685)
Free Base

>  <CAS> (685)
192705-79-6

>  <URL> (685)
http://www.selleckchem.com/products/pd-166866.html

$$$$
LF3.cdx
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>  <Mol_ID> (686)
3384

>  <Formula> (686)
C20H24N4O2S2

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416.56016

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S8474

>  <Name> (686)
LF3

>  <Synonyms> (686)
N/A

>  <Target> (686)
Wnt/beta-catenin

>  <Form> (686)
Free Base

>  <CAS> (686)
664969-54-4

>  <URL> (686)
http://www.selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (687)
3386

>  <Formula> (687)
C24H27NO5S

>  <MolWeight> (687)
441.53988

>  <Cat> (687)
S8432

>  <Name> (687)
Troglitazone (CS-045)

>  <Synonyms> (687)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (687)
PPAR

>  <Form> (687)
Free Base

>  <CAS> (687)
97322-87-7

>  <URL> (687)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
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1224887-10-8

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http://www.selleckchem.com/products/gsk2256098.html

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SRT3025.cdx
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SRT3025 HCl

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N/A

>  <Target> (689)
Sirtuin activator

>  <Form> (689)
hydrochloride

>  <CAS> (689)
2070015-26-6

>  <URL> (689)
http://www.selleckchem.com/products/srt3025.html

$$$$
GDC-0326.cdx
csChFnd80/03032211292D

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C19H22N6O3

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N/A

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PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (690)
free base

>  <CAS> (690)
1282514-88-8

>  <URL> (690)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/03032211292D

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3415

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N/A

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DPP-4

>  <Form> (691)
free base
free base

>  <CAS> (691)
1226781-44-7

>  <URL> (691)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
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>  <Formula> (692)
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>  <MolWeight> (692)
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>  <Cat> (692)
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Sitravatinib (MGCD516)

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>  <Target> (692)
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>  <Form> (692)
free base

>  <CAS> (692)
1123837-84-2

>  <URL> (692)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

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3BDO.cdx
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>  <Formula> (693)
C18H17NO5

>  <MolWeight> (693)
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>  <Cat> (693)
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3BDO

>  <Synonyms> (693)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (693)
FKBP1A

>  <Form> (693)
free base

>  <CAS> (693)
890405-51-3

>  <URL> (693)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (694)
3425

>  <Formula> (694)
C20H19N5O3

>  <MolWeight> (694)
377.39656

>  <Cat> (694)
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>  <Name> (694)
GSK2982772

>  <Synonyms> (694)
N/A

>  <Target> (694)
human RIP1

>  <Form> (694)
free base

>  <CAS> (694)
1622848-92-3

>  <URL> (694)
http://www.selleckchem.com/products/gsk2982772.html

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SF2523.cdx
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>  <Mol_ID> (695)
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>  <Formula> (695)
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>  <MolWeight> (695)
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>  <Cat> (695)
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N/A

>  <Target> (695)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (695)
free base

>  <CAS> (695)
1174428-47-7

>  <URL> (695)
http://www.selleckchem.com/products/sf2523.html

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N/A

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PI3K¦Ã

>  <CAS> (696)
1693758-51-8

>  <URL> (696)
http://www.selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/03032211292D

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C22H28O7

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Tofogliflozin(CSG 452)

>  <Synonyms> (697)
N/A

>  <Target> (697)
hSGLT2

>  <Form> (697)
hydrate 

>  <CAS> (697)
1201913-82-7

>  <URL> (697)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (698)
3440

>  <Formula> (698)
C19H17N5O3

>  <MolWeight> (698)
363.36998

>  <Cat> (698)
S8581

>  <Name> (698)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (698)
N/A

>  <Target> (698)
PI3K¦Á 

>  <Form> (698)
Free base

>  <CAS> (698)
1268454-23-4

>  <URL> (698)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
HJC0152.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (699)
3444

>  <Formula> (699)
C15H14Cl3N3O4

>  <MolWeight> (699)
406.64836

>  <Cat> (699)
S8561

>  <Name> (699)
HJC0152

>  <Synonyms> (699)
N/A

>  <Target> (699)
STAT3

>  <Form> (699)
hydrochloride

>  <CAS> (699)
1420290-99-8

>  <URL> (699)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (700)
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>  <Formula> (700)
C14H11ClN6O3

>  <MolWeight> (700)
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>  <Cat> (700)
S8596

>  <Name> (700)
Autophinib

>  <Synonyms> (700)
N/A

>  <Target> (700)
autophagy

>  <Form> (700)
free base

>  <CAS> (700)
1644443-47-9

>  <URL> (700)
http://www.selleckchem.com/products/autophinib.html

$$$$
AG-881.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (701)
3449

>  <Formula> (701)
C14H13ClF6N6

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>  <Cat> (701)
S8611

>  <Name> (701)
Vorasidenib (AG-881)

>  <Synonyms> (701)
N/A

>  <Target> (701)
IDH1,IDH2 

>  <Form> (701)
free base

>  <CAS> (701)
1644545-52-7

>  <URL> (701)
http://www.selleckchem.com/products/ag-881.html

$$$$
Azoramide.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (702)
3455

>  <Formula> (702)
C15H17ClN2OS

>  <MolWeight> (702)
308.82628

>  <Cat> (702)
S8304

>  <Name> (702)
Azoramide

>  <Synonyms> (702)
N/A

>  <Target> (702)
UPR

>  <Form> (702)
free base

>  <CAS> (702)
932986-18-0

>  <URL> (702)
http://www.selleckchem.com/products/azoramide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/03032211292D

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>  <Mol_ID> (703)
3456

>  <Formula> (703)
C21H21FO5S

>  <MolWeight> (703)
404.4518432

>  <Cat> (703)
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>  <Name> (703)
Ipragliflozin (ASP1941)

>  <Synonyms> (703)
N/A

>  <Target> (703)
SGLT2 

>  <Form> (703)
free base

>  <CAS> (703)
761423-87-4

>  <URL> (703)
http://www.selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
3-TYP.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (704)
3457

>  <Formula> (704)
C7H6N4

>  <MolWeight> (704)
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>  <Cat> (704)
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>  <Name> (704)
3-TYP

>  <Synonyms> (704)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (704)
SIRT3,SIRT1,SIRT2

>  <Form> (704)
free base

>  <CAS> (704)
120241-79-4

>  <URL> (704)
http://www.selleckchem.com/products/3-typ.html

$$$$
LY3214996.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (705)
3462

>  <Formula> (705)
C22H27N7O2S

>  <MolWeight> (705)
453.56048

>  <Cat> (705)
S8534

>  <Name> (705)
LY3214996

>  <Synonyms> (705)
N/A

>  <Target> (705)
ERK1,ERK2

>  <Form> (705)
free base

>  <CAS> (705)
1951483-29-6

>  <URL> (705)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03032211292D

  6  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
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A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (706)
3466

>  <Formula> (706)
C2H6N2RS

>  <MolWeight> (706)
90.14744

>  <Cat> (706)
S3631

>  <Name> (706)
(S)-Methylisothiourea sulfate

>  <Synonyms> (706)
N/A

>  <Target> (706)
iNOS

>  <Form> (706)
sulfate

>  <CAS> (706)
867-44-7

>  <URL> (706)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (707)
3467

>  <Formula> (707)
C20H18N4O2S2

>  <MolWeight> (707)
410.51252

>  <Cat> (707)
S8588

>  <Name> (707)
ACSS2 inhibitor

>  <Synonyms> (707)
N/A

>  <Target> (707)
ACSS2

>  <Form> (707)
free base

>  <CAS> (707)
508186-14-9

>  <URL> (707)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (708)
3469

>  <Formula> (708)
C19H16ClNO3

>  <MolWeight> (708)
341.78824

>  <Cat> (708)
S8335

>  <Name> (708)
PF-06409577

>  <Synonyms> (708)
N/A

>  <Target> (708)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (708)
free base

>  <CAS> (708)
1467057-23-3

>  <URL> (708)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
LYN-1604.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (709)
3483

>  <Formula> (709)
C33H45Cl4N3O2

>  <MolWeight> (709)
657.5413

>  <Cat> (709)
S8597

>  <Name> (709)
LYN-1604

>  <Synonyms> (709)
N/A

>  <Target> (709)
ULK1

>  <Form> (709)
dihydrochloride

>  <CAS> (709)
2088939-99-3(free base)

>  <URL> (709)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (710)
3484

>  <Formula> (710)
C24H25FN6O2

>  <MolWeight> (710)
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>  <Cat> (710)
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GNF-6231

>  <Synonyms> (710)
N/A

>  <Target> (710)
Porcupine

>  <Form> (710)
free base

>  <CAS> (710)
1243245-18-2

>  <URL> (710)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (711)
3488

>  <Formula> (711)
C30H44O3

>  <MolWeight> (711)
452.66856

>  <Cat> (711)
S3715

>  <Name> (711)
Boldenone Undecylenate

>  <Synonyms> (711)
N/A

>  <Target> (711)
androgen receptor

>  <Form> (711)
free base

>  <CAS> (711)
13103-34-9

>  <URL> (711)
http://www.selleckchem.com/products/boldenone-undecylenate.html

$$$$
CA-4948.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (712)
3495

>  <Formula> (712)
C21H19N7O3

>  <MolWeight> (712)
417.42066

>  <Cat> (712)
S8562

>  <Name> (712)
CA-4948

>  <Synonyms> (712)
N/A

>  <Target> (712)
IRAK4

>  <Form> (712)
free base

>  <CAS> (712)
1801343-74-7

>  <URL> (712)
http://www.selleckchem.com/products/ca-4948.html

$$$$
iCRT3.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (713)
3500

>  <Formula> (713)
C23H26N2O2S

>  <MolWeight> (713)
394.52974

>  <Cat> (713)
S8647

>  <Name> (713)
iCRT3

>  <Synonyms> (713)
N/A

>  <Target> (713)
Wnt/¦Â-catenin

>  <Form> (713)
free base

>  <CAS> (713)
901751-47-1

>  <URL> (713)
http://www.selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (714)
3501

>  <Formula> (714)
C27H21NO5S

>  <MolWeight> (714)
471.52434

>  <Cat> (714)
S8605

>  <Name> (714)
C188-9

>  <Synonyms> (714)
N/A

>  <Target> (714)
STAT3

>  <Form> (714)
free base

>  <CAS> (714)
432001-19-9

>  <URL> (714)
http://www.selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (715)
3505

>  <Formula> (715)
C19H14N2O6

>  <MolWeight> (715)
366.32426

>  <Cat> (715)
S8627

>  <Name> (715)
OSS-128167

>  <Synonyms> (715)
SIRT6-IN-1

>  <Target> (715)
SIRT6,SIRT1,SIRT2

>  <Form> (715)
free base

>  <CAS> (715)
887686-02-4

>  <URL> (715)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3681.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (716)
3510

>  <Formula> (716)
C31H52O3

>  <MolWeight> (716)
472.74278

>  <Cat> (716)
S3681

>  <Name> (716)
Vitamin E Acetate

>  <Synonyms> (716)
Tocopherol acetate

>  <Target> (716)
Others

>  <Form> (716)
free base

>  <CAS> (716)
58-95-7

>  <URL> (716)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (717)
3512

>  <Formula> (717)
C6H14ClNO2S

>  <MolWeight> (717)
199.69886

>  <Cat> (717)
S4811

>  <Name> (717)
VitaMin U

>  <Synonyms> (717)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (717)
Others

>  <Form> (717)
chloride

>  <CAS> (717)
582174

>  <URL> (717)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
Takinib.cdx
csChFnd80/03032211292D

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>  <Mol_ID> (718)
3524

>  <Formula> (718)
C18H18N4O2

>  <MolWeight> (718)
322.36112

>  <Cat> (718)
S8663

>  <Name> (718)
Takinib

>  <Synonyms> (718)
EDHS-206

>  <Target> (718)
TAK1,IRAK4,IRAK1

>  <Form> (718)
free base

>  <CAS> (718)
1111556-37-6

>  <URL> (718)
http://www.selleckchem.com/products/takinib.html

$$$$
PF-06651600.cdx
csChFnd80/03032211292D

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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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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  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (719)
3556

>  <Formula> (719)
C15H19N5O

>  <MolWeight> (719)
285.34426

>  <Cat> (719)
S8538

>  <Name> (719)
PF-06651600

>  <Synonyms> (719)
N/A

>  <Target> (719)
JAK3 

>  <Form> (719)
free base

>  <CAS> (719)
1792180-81-4

>  <URL> (719)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/03032211292D

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  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
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  5 12  1  0  0  0  0
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  7 13  1  0  0  0  0
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 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
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 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> (720)
3563

>  <Formula> (720)
C20H30O2

>  <MolWeight> (720)
302.451

>  <Cat> (720)
S5122

>  <Name> (720)
Abietic Acid

>  <Synonyms> (720)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (720)
PPAR¦Ã,5-lipoxygenase

>  <Form> (720)
free base

>  <CAS> (720)
514-10-3

>  <URL> (720)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/03032211292D

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   13.3325    3.5042    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
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
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 28 18  1  0  0  0  0
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 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (721)
3577

>  <Formula> (721)
C25H39NO3

>  <MolWeight> (721)
401.58206

>  <Cat> (721)
S4930

>  <Name> (721)
Cetilistat

>  <Synonyms> (721)
ATL962

>  <Target> (721)
pancreatic lipase

>  <Form> (721)
free base

>  <CAS> (721)
282526-98-1

>  <URL> (721)
http://www.selleckchem.com/products/cetilistat.html

$$$$
2-D08.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (722)
3582

>  <Formula> (722)
C15H10O5

>  <MolWeight> (722)
270.2369

>  <Cat> (722)
S8696

>  <Name> (722)
2-D08
2-D08

>  <Synonyms> (722)
2',3',4'-trihydroxy flavone

>  <Target> (722)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (722)
free base

>  <CAS> (722)
144707-18-6

>  <URL> (722)
http://selleckchem.com/products/2-d08.html

$$$$
SR-18292.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (723)
3613

>  <Formula> (723)
C23H30N2O2

>  <MolWeight> (723)
366.4965

>  <Cat> (723)
S8528

>  <Name> (723)
SR-18292

>  <Synonyms> (723)
N/A

>  <Target> (723)
Others

>  <Form> (723)
free base

>  <CAS> (723)
2095432-55-4

>  <URL> (723)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (724)
3614

>  <Formula> (724)
C26H20N6O

>  <MolWeight> (724)
432.4766

>  <Cat> (724)
S8645

>  <Name> (724)
IWP-O1

>  <Synonyms> (724)
N/A

>  <Target> (724)
Wnt/beta-catenin

>  <Form> (724)
free base

>  <CAS> (724)
2074607-48-8

>  <URL> (724)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/03032211292D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (725)
3624

>  <Formula> (725)
C21H17ClF4N4O4

>  <MolWeight> (725)
500.8306928

>  <Cat> (725)
S5077

>  <Name> (725)
Regorafenib Monohydrate

>  <Synonyms> (725)
N/A

>  <Target> (725)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (725)
monohydrate

>  <CAS> (725)
1019206-88-2

>  <URL> (725)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (726)
3625

>  <Formula> (726)
C16H15F6N5O

>  <MolWeight> (726)
407.3136192

>  <Cat> (726)
S5079

>  <Name> (726)
Sitagliptin

>  <Synonyms> (726)
MK-0431

>  <Target> (726)
DPP-4

>  <Form> (726)
free base

>  <CAS> (726)
486460-32-6

>  <URL> (726)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (727)
3631

>  <Formula> (727)
C22H42N4O8S2

>  <MolWeight> (727)
554.72088

>  <Cat> (727)
S5220

>  <Name> (727)
D-Pantethine

>  <Synonyms> (727)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (727)
Vitamin

>  <Form> (727)
free base

>  <CAS> (727)
16816-67-4

>  <URL> (727)
http://selleckchem.com/products/d-pantethine.html

$$$$
kira6.cdx
csChFnd80/03032211292D

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>  <Target> (731)
Raf

>  <Form> (731)
free base

>  <CAS> (731)
1628838-42-5

>  <URL> (731)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/03032211292D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   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
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    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
    0.0000    2.0999    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
    2.4247    2.0999    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
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    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  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  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  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (732)
3676

>  <Formula> (732)
C31H40O2

>  <MolWeight> (732)
444.6481

>  <Cat> (732)
S5082

>  <Name> (732)
 Vitamin K2

>  <Synonyms> (732)
menaquinone

>  <Target> (732)
Vitamin

>  <Form> (732)
free base

>  <CAS> (732)
863-61-6

>  <URL> (732)
http://selleckchem.com/products/vitamin-k2.html

$$$$
Cu-CPT22.cdx
csChFnd80/03032211292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8355    7.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    5.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017    6.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    9.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570    8.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    9.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    4.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9690    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.2308    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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  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
 14 19  1  0  0  0  0
 14 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
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (733)
3687

>  <Formula> (733)
C19H22O7

>  <MolWeight> (733)
362.37378

>  <Cat> (733)
S8677

>  <Name> (733)
Cu-CPT22

>  <Synonyms> (733)
N/A

>  <Target> (733)
TLR

>  <Form> (733)
free base

>  <CAS> (733)
1416324-85-0

>  <URL> (733)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S5273 Canrenone.cdx
csChFnd80/03032211292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (734)
3709

>  <Formula> (734)
C22H28O3

>  <MolWeight> (734)
340.45592

>  <Cat> (734)
S5273

>  <Name> (734)
Canrenone

>  <Synonyms> (734)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (734)
Others

>  <Form> (734)
free base

>  <CAS> (734)
976-71-6

>  <URL> (734)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/03032211292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    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
 13 18  1  6  0  0  0
 17 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  2  0  0  0  0
M  END
>  <Mol_ID> (735)
3714

>  <Formula> (735)
C10H16N5O8P

>  <MolWeight> (735)
365.236501

>  <Cat> (735)
S5284

>  <Name> (735)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (735)
5'-Adenylic acid, 5'-AMP

>  <Target> (735)
AMPK

>  <Form> (735)
hydrate 

>  <CAS> (735)
18422-05-4

>  <URL> (735)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/03032211292D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   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
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   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
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (736)
3725

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C26H26N4O4S

>  <MolWeight> (736)
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S5474

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Dibenzoyl Thiamine

>  <Synonyms> (736)
Bentiamine|O,S-Dibenzoylthiamine

>  <Target> (736)
Vitamin

>  <Form> (736)
free base

>  <CAS> (736)
299-88-7

>  <URL> (736)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5313 SC66.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (737)
3735

>  <Formula> (737)
C18H16N2O

>  <MolWeight> (737)
276.33244

>  <Cat> (737)
S5313

>  <Name> (737)
SC66

>  <Synonyms> (737)
N/A

>  <Target> (737)
Akt

>  <Form> (737)
free base

>  <CAS> (737)
871361-88-5

>  <URL> (737)
http://selleckchem.com/products/sc66.html

$$$$
GSK'963.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (738)
3792

>  <Formula> (738)
C14H18N2O

>  <MolWeight> (738)
230.30552

>  <Cat> (738)
S8642

>  <Name> (738)
GSK'963

>  <Synonyms> (738)
N/A

>  <Target> (738)
NF-¦ÊB,TNF-alpha

>  <Form> (738)
free base

>  <CAS> (738)
2049868-46-2

>  <URL> (738)
http://selleckchem.com/products/gsk963.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/03032211292D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (739)
3795

>  <Formula> (739)
C23H24Cl2FN3O3

>  <MolWeight> (739)
480.3593632

>  <Cat> (739)
S8726

>  <Name> (739)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (739)
N/A

>  <Target> (739)
VEGFR

>  <Form> (739)
dihydrochloride 

>  <CAS> (739)
1360460-82-7

>  <URL> (739)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/03032211292D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (740)
3801

>  <Formula> (740)
C21H28O2

>  <MolWeight> (740)
312.44582

>  <Cat> (740)
S3792

>  <Name> (740)
Guggulsterone E&Z

>  <Synonyms> (740)
N/A

>  <Target> (740)
FXR

>  <Form> (740)
free base

>  <CAS> (740)
95975-55-6

>  <URL> (740)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/03032211292D

 40 42  0  0  0  0  0  0  0  0999 V2000
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   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    3.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    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
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  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (741)
3815

>  <Formula> (741)
C24H24F3N5O5S3

>  <MolWeight> (741)
615.6680696

>  <Cat> (741)
S5069

>  <Name> (741)
Dabrafenib Mesylate

>  <Synonyms> (741)
GSK2118436 Mesylate

>  <Target> (741)
Raf

>  <Form> (741)
mesylate

>  <CAS> (741)
1195768-06-9

>  <URL> (741)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/03032211292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   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
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    4.8497    1.4000    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (742)
3818

>  <Formula> (742)
C3H8NO6P

>  <MolWeight> (742)
185.072481

>  <Cat> (742)
S5137

>  <Name> (742)
O-Phospho-L-serine

>  <Synonyms> (742)
Dexfosfoserine

>  <Target> (742)
GluR

>  <Form> (742)
free base

>  <CAS> (742)
407-41-0

>  <URL> (742)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    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
    2.1000    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
    4.2000    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    4.8497    0.0000 N   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
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    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    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
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    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 16  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (743)
3824

>  <Formula> (743)
C15H11ClFN3O2

>  <MolWeight> (743)
319.7181432

>  <Cat> (743)
S5329

>  <Name> (743)
FAAH-IN-2

>  <Synonyms> (743)
N/A

>  <Target> (743)
FAAH

>  <Form> (743)
free base

>  <CAS> (743)
184475-71-6

>  <URL> (743)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/03032211292D

 46 49  0  0  0  0  0  0  0  0999 V2000
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    7.3937    3.9326    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
    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
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  3  1  0  0  0  0
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  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
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 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
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 33 34  1  0  0  0  0
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 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> (744)
3832

>  <Formula> (744)
C33H39N5O7S

>  <MolWeight> (744)
649.75706

>  <Cat> (744)
S5234

>  <Name> (744)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (744)
Intedanib, BIBF 1120

>  <Target> (744)
VEGFR,FGFR,PDGFR

>  <Form> (744)
ethanesulfonate 

>  <CAS> (744)
656247-18-6

>  <URL> (744)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/03032211292D

 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
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   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> (745)
3834

>  <Formula> (745)
C29H31FN4O7

>  <MolWeight> (745)
566.5774432

>  <Cat> (745)
S5242

>  <Name> (745)
Cediranib Maleate

>  <Synonyms> (745)
AZD-2171 maleate

>  <Target> (745)
VEGFR

>  <Form> (745)
maleate

>  <CAS> (745)
 857036-77-2

>  <URL> (745)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/03032211292D

 18 20  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 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
    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  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    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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (746)
3855

>  <Formula> (746)
C15H10O3

>  <MolWeight> (746)
238.2381

>  <Cat> (746)
S5380

>  <Name> (746)
7-Hydroxyflavone

>  <Synonyms> (746)
N/A

>  <Form> (746)
free base

>  <CAS> (746)
6665-86-7 

>  <URL> (746)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/03032211292D

 19 19  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 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
    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 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 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
   10.9119    2.8000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   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
   14.5492    0.7000    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
    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
  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (747)
3872

>  <Formula> (747)
C15H25NO3

>  <MolWeight> (747)
267.3639

>  <Cat> (747)
S5430

>  <Name> (747)
Metoprolol

>  <Synonyms> (747)
N/A

>  <Target> (747)
Adrenergic Receptor

>  <Form> (747)
free base

>  <CAS> (747)
51384-51-1

>  <URL> (747)
http://selleckchem.com/products/metoprolol.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/03032211292D

 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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    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
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    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  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 16 20  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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (748)
3898

>  <Formula> (748)
C20H16O5

>  <MolWeight> (748)
336.33804

>  <Cat> (748)
S5464

>  <Name> (748)
Psoralidin

>  <Synonyms> (748)
N/A

>  <Target> (748)
Estrogen/progestogen Receptor

>  <Form> (748)
free base

>  <CAS> (748)
18642-23-4

>  <URL> (748)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/03032211292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    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
    4.8497    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
    4.8497    7.7000    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
    8.4870    5.6000    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
    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
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  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
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  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
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    2.4249   11.9000    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
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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 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
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  4 10  1  6  0  0  0
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 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
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 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (749)
3899

>  <Formula> (749)
C17H26O11

>  <MolWeight> (749)
406.38174

>  <Cat> (749)
S5465

>  <Name> (749)
Morroniside

>  <Synonyms> (749)
N/A

>  <Target> (749)
Others

>  <Form> (749)
free base

>  <CAS> (749)
25406-64-8

>  <URL> (749)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/03032211292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9213   10.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5519    4.1950    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  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
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 22 21  1  1  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 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
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 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
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 36 37  1  0  0  0  0
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 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> (750)
3901

>  <Formula> (750)
C27H30O15

>  <MolWeight> (750)
594.5181

>  <Cat> (750)
S5468

>  <Name> (750)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (750)
Kaempferol 3-neohesperidoside

>  <Target> (750)
Others

>  <Form> (750)
salt

>  <CAS> (750)
40437-72-7

>  <URL> (750)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/03032211292D

 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
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    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 14 15  1  0  0  0  0
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 27 17  1  0  0  0  0
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M  END
>  <Mol_ID> (751)
3908

>  <Formula> (751)
C22H29FO4

>  <MolWeight> (751)
376.4616632

>  <Cat> (751)
S5486

>  <Name> (751)
Fluorometholone

>  <Synonyms> (751)
Oxylone

>  <Target> (751)
Glucocorticoid Receptor

>  <Form> (751)
free base

>  <CAS> (751)
426-13-1

>  <URL> (751)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5529 Galangin.cdx
csChFnd80/03032211292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5117    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
  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 13  1  0  0  0  0
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 11 14  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (752)
3925

>  <Formula> (752)
C15H10O5

>  <MolWeight> (752)
270.2369

>  <Cat> (752)
S5529

>  <Name> (752)
Galangin

>  <Synonyms> (752)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (752)
P450 (e.g. CYP17)

>  <Form> (752)
free base

>  <CAS> (752)
548-83-4

>  <URL> (752)
http://selleckchem.com/products/galangin.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/03032211292D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  6  0  0  0
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  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
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 22 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  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
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  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  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (753)
3944

>  <Formula> (753)
C24H35ClO9

>  <MolWeight> (753)
502.9823

>  <Cat> (753)
S5566

>  <Name> (753)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (753)
N/A

>  <Target> (753)
SGLT

>  <Form> (753)
monohydrate

>  <CAS> (753)
960404-48-2

>  <URL> (753)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
UM-164.cdx
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free base

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903564-48-7

>  <URL> (754)
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S3934 Acetyl Resveratrol.cdx
csChFnd80/03032211292D

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>  <Cat> (755)
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>  <Name> (755)
Acetyl Resveratrol

>  <Synonyms> (755)
N/A

>  <Target> (755)
Sirt12

>  <Form> (755)
free base

>  <CAS> (755)
42206-94-0

>  <URL> (755)
http://selleckchem.com/products/.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/03032211292D

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>  <Formula> (756)
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>  <MolWeight> (756)
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>  <Cat> (756)
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>  <Name> (756)
lenvatinib Mesylate

>  <Synonyms> (756)
N/A

>  <Target> (756)
VEGFR

>  <Form> (756)
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>  <CAS> (756)
 857890-39-2

>  <URL> (756)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
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  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> (757)
4002

>  <Formula> (757)
C22H28F2O5

>  <MolWeight> (757)
410.4515264

>  <Cat> (757)
S5360

>  <Name> (757)
Diflorasone

>  <Synonyms> (757)
N/A

>  <Target> (757)
Glucocorticoid receptor

>  <Form> (757)
free base

>  <CAS> (757)
2557-49-5

>  <URL> (757)
http://selleckchem.com/products/.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03032211292D

 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> (758)
4005

>  <Formula> (758)
C23H28O8

>  <MolWeight> (758)
432.46362

>  <Cat> (758)
S5373

>  <Name> (758)
Pseudolaric Acid B

>  <Synonyms> (758)
N/A

>  <Target> (758)
p38

>  <Form> (758)
S5369

>  <CAS> (758)
82508-31-4 

>  <URL> (758)
http://selleckchem.com/products/.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/03032211292D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    4.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8535    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702    1.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8704    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    5.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    4.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    4.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6632    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    0.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1012    2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3138    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9474    0.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    5.3382    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
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 13  1  1  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
 15 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  6  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (759)
4012

>  <Formula> (759)
C22H25ClO7

>  <MolWeight> (759)
436.8827

>  <Cat> (759)
S5413

>  <Name> (759)
Ertugliflozin

>  <Synonyms> (759)
PF-04971729?

>  <Target> (759)
SGLT2

>  <Form> (759)
free base

>  <CAS> (759)
1210344-57-2

>  <URL> (759)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/03032211292D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6276    4.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
  6  9  1  1  0  0  0
  2  7  1  0  0  0  0
 14 19  1  0  0  0  0
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 32 36  1  0  0  0  0
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 20 21  1  0  0  0  0
  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
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 39 40  1  0  0  0  0
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  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
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 21 22  1  0  0  0  0
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 42 14  1  0  0  0  0
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  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
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 40 51  1  0  0  0  0
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 44 45  1  0  0  0  0
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 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
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 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (760)
4017

>  <Formula> (760)
C42H68O13

>  <MolWeight> (760)
780.98152

>  <Cat> (760)
S5466

>  <Name> (760)
Saikosaponin A

>  <Synonyms> (760)
N/A

>  <Target> (760)
NF-¦ÊB

>  <Form> (760)
free base

>  <CAS> (760)
20736-09-8

>  <URL> (760)
http://selleckchem.com/products/.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/03032211292D

 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
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    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
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   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
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 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 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> (761)
4029

>  <Formula> (761)
C23H32O6

>  <MolWeight> (761)
404.49658

>  <Cat> (761)
S5501

>  <Name> (761)
Hydrocortisone acetate

>  <Synonyms> (761)
Hydrocortisone 21-acetate

>  <Target> (761)
Glucocorticoid receptor

>  <Form> (761)
free base

>  <CAS> (761)
18325

>  <URL> (761)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/03032211292D

 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
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    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  1  0  0  0  0
  4  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  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> (762)
4048

>  <Formula> (762)
C9H10O5

>  <MolWeight> (762)
198.1727

>  <Cat> (762)
S5550

>  <Name> (762)
Ethyl gallate

>  <Synonyms> (762)
N/A

>  <Target> (762)
NF-¦ÊB

>  <CAS> (762)
831-61-8

>  <URL> (762)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/03032211292D

 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
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  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 12  1  0  0  0  0
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 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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> (763)
4064

>  <Formula> (763)
C22H24N2O7S

>  <MolWeight> (763)
460.50016

>  <Cat> (763)
S8034

>  <Name> (763)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (763)
N/A

>  <Target> (763)
PDE

>  <Form> (763)
Free Base

>  <CAS> (763)
608141-41-9

>  <URL> (763)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/03032211292D

 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
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   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
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 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> (764)
4083

>  <Formula> (764)
C10H14N5O7P

>  <MolWeight> (764)
347.221221

>  <Cat> (764)
S9366

>  <Name> (764)
5'-Adenylic acid

>  <Form> (764)
free base

>  <CAS> (764)
61-19-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03032211292D

 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
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    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
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    0.0000    0.6931    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
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  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> (765)
4089

>  <Formula> (765)
C15H24N2O2

>  <MolWeight> (765)
264.36326

>  <Cat> (765)
S9384

>  <Name> (765)
Sophocarpine Monohydrate

>  <Form> (765)
free base

>  <CAS> (765)
 145572-44-7

$$$$
S9404 Pristimerin.cdx
csChFnd80/03032211292D

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free base

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1258-84-0

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/03032211292D

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free base

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73692-50-9

$$$$

csChFnd80/03032211292D

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4156

>  <Formula> (768)
C30H40O

>  <MolWeight> (768)
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>  <Cat> (768)
S5846

>  <Name> (768)
Apocarotenal

>  <Synonyms> (768)
N/A

>  <Target> (768)
Vitamin

>  <Form> (768)
Free Base

>  <CAS> (768)
1107-26-2

>  <URL> (768)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

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M  END
>  <Mol_ID> (769)
4172

>  <Formula> (769)
C48H52F2O11S2

>  <MolWeight> (769)
907.0466864

>  <Cat> (769)
S5901

>  <Name> (769)
Canagliflozin hemihydrate

>  <Synonyms> (769)
N/A

>  <Target> (769)
SGLT

>  <Form> (769)
hemihydrate

>  <CAS> (769)
928672-86-0

>  <URL> (769)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/03032211292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    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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M  END
>  <Mol_ID> (770)
4173

>  <Formula> (770)
C6H6Br6

>  <MolWeight> (770)
557.53584

>  <Cat> (770)
S5902

>  <Name> (770)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (770)
NSC7908

>  <Target> (770)
JAK

>  <Form> (770)
Free Base

>  <CAS> (770)
1837-91-8

>  <URL> (770)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/03032211292D

 22 24  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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M  END
>  <Mol_ID> (771)
4174

>  <Formula> (771)
C16H15N3O3

>  <MolWeight> (771)
297.3086

>  <Cat> (771)
S5903

>  <Name> (771)
JANEX-1

>  <Synonyms> (771)
WHI-P131

>  <Target> (771)
JAK

>  <Form> (771)
Free Base

>  <CAS> (771)
202475-60-3

>  <URL> (771)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/03032211292D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (772)
4175

>  <Formula> (772)
C16H13Br2N3O3

>  <MolWeight> (772)
455.10072

>  <Cat> (772)
S5904

>  <Name> (772)
WHI-P97

>  <Synonyms> (772)
N/A

>  <Target> (772)
JAK

>  <Form> (772)
Free Base

>  <CAS> (772)
211555-05-4

>  <URL> (772)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/03032211292D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
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 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (773)
4182

>  <Formula> (773)
C21H16N2O2S

>  <MolWeight> (773)
360.42894

>  <Cat> (773)
S5913

>  <Name> (773)
Cambinol

>  <Synonyms> (773)
N/A

>  <Target> (773)
TNF-alpha

>  <Form> (773)
Free Base

>  <CAS> (773)
14513-15-6

>  <URL> (773)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/03032211292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  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
 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
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (774)
4183

>  <Formula> (774)
C19H21BrN2O3S

>  <MolWeight> (774)
437.35064

>  <Cat> (774)
S5914

>  <Name> (774)
AK 7

>  <Synonyms> (774)
N/A

>  <Target> (774)
Sirtuin

>  <Form> (774)
Free Base

>  <CAS> (774)
420831-40-9

>  <URL> (774)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/03032211292D

 29 33  0  0  0  0  0  0  0  0999 V2000
    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
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   16.0373    4.5682    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  3  1  0  0  0  0
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  4  6  1  0  0  0  0
  1  4  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  1  0  0  0  0
 13 14  2  0  0  0  0
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 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
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 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (775)
4186

>  <Formula> (775)
C22H23N5O2

>  <MolWeight> (775)
389.45032

>  <Cat> (775)
S5917

>  <Name> (775)
Solcitinib

>  <Synonyms> (775)
GLPG0778, GSK2586184

>  <Target> (775)
JAK

>  <Form> (775)
Free Base

>  <CAS> (775)
1206163-45-2

>  <URL> (775)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/03032211292D

 30 34  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  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
  9 13  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (776)
4187

>  <Formula> (776)
C22H15FN4O2S

>  <MolWeight> (776)
418.4435032

>  <Cat> (776)
S5918

>  <Name> (776)
CAY10602

>  <Synonyms> (776)
N/A

>  <Target> (776)
Sirtuin

>  <Form> (776)
Free Base

>  <CAS> (776)
374922-43-7

>  <URL> (776)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/03032211292D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
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  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (777)
4197

>  <Formula> (777)
C14H18Cl2N2O

>  <MolWeight> (777)
301.21152

>  <Cat> (777)
S5930

>  <Name> (777)
PNU 282987

>  <Synonyms> (777)
N/A

>  <Target> (777)
AChR

>  <Form> (777)
Free Base

>  <CAS> (777)
123464-89-1

>  <URL> (777)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/03032211292D

 38 43  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 13  8  1  0  0  0  0
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 29  7  1  0  0  0  0
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 37 31  1  0  0  0  0
 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (778)
4206

>  <Formula> (778)
C25H21F3N6O3S

>  <MolWeight> (778)
542.5328496

>  <Cat> (778)
S7965

>  <Name> (778)
PLX8394

>  <Synonyms> (778)
N/A

>  <Target> (778)
Raf

>  <Form> (778)
Free Base

>  <CAS> (778)
1393466-87-9

>  <URL> (778)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/03032211292D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    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
    2.4249    5.6000    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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    9.6995    4.2000    0.0000 N   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
   12.1244    4.2000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  3  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    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
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  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
 20 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
 12 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 12  1  0  0  0  0
 30 34  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> (779)
4211

>  <Formula> (779)
C23H14ClF3N6O

>  <MolWeight> (779)
482.8450696

>  <Cat> (779)
S8560

>  <Name> (779)
Seletalisib (UCB-5857)

>  <Synonyms> (779)
N/A

>  <Target> (779)
PI3K

>  <Form> (779)
Free Base

>  <CAS> (779)
1362850-20-1

>  <URL> (779)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/03032211292D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 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
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (780)
4214

>  <Formula> (780)
C13H12ClN3O2

>  <MolWeight> (780)
277.70628

>  <Cat> (780)
S8641

>  <Name> (780)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (780)
Necrostatin-1 stable

>  <Target> (780)
TNF-alpha

>  <Form> (780)
Free Base

>  <CAS> (780)
852391-15-2

>  <URL> (780)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/03032211292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 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 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  2  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  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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (781)
4215

>  <Formula> (781)
C24H18ClN3O3

>  <MolWeight> (781)
431.87102

>  <Cat> (781)
S8654

>  <Name> (781)
ex229 (compound 991)

>  <Synonyms> (781)
N/A

>  <Target> (781)
AMPK

>  <Form> (781)
Free Base

>  <CAS> (781)
1219739-36-2

>  <URL> (781)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/03032211292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 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
  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
 19  7  1  0  0  0  0
  8 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  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (782)
4225

>  <Formula> (782)
C17H20F3N7O2

>  <MolWeight> (782)
411.3816096

>  <Cat> (782)
S8738

>  <Name> (782)
Bimiralisib (PQR309)

>  <Synonyms> (782)
N/A

>  <Target> (782)
PI3K

>  <Form> (782)
Free Base

>  <CAS> (782)
1225037-39-7

>  <URL> (782)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/03032211292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (783)
4228

>  <Formula> (783)
C25H25F3N4O4

>  <MolWeight> (783)
502.4856096

>  <Cat> (783)
S8745

>  <Name> (783)
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>  <Synonyms> (783)
N/A

>  <Target> (783)
Raf

>  <Form> (783)
Free Base

>  <CAS> (783)
1800398-38-2

>  <URL> (783)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/03032211292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (784)
4231

>  <Formula> (784)
C21H25F3N6O2

>  <MolWeight> (784)
450.4574096

>  <Cat> (784)
S8752

>  <Name> (784)
leniolisib(CDZ 173)

>  <Synonyms> (784)
N/A

>  <Target> (784)
PI3K

>  <Form> (784)
Free Base

>  <CAS> (784)
1354690-24-6

>  <URL> (784)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/03032211292D

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M  END
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4236

>  <Formula> (785)
C29H24FN7O

>  <MolWeight> (785)
505.5455632

>  <Cat> (785)
S8761

>  <Name> (785)
Adavivint (SM04690)

>  <Synonyms> (785)
N/A

>  <Target> (785)
Wnt/beta-catenin

>  <Form> (785)
Free Base

>  <CAS> (785)
1467093-03-3

>  <URL> (785)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/03032211292D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (786)
4239

>  <Formula> (786)
C19H15ClN2O4S2

>  <MolWeight> (786)
434.9164

>  <Cat> (786)
S8770

>  <Name> (786)
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>  <Synonyms> (786)
N/A

>  <Target> (786)
PPAR

>  <Form> (786)
Free Base

>  <CAS> (786)
927961-18-0

>  <URL> (786)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/03032211292D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.7204    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  8  1  1  0  0  0
  3  9  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
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 29 32  1  0  0  0  0
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 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (787)
4246

>  <Formula> (787)
C29H39NO9

>  <MolWeight> (787)
545.62126

>  <Cat> (787)
S9015

>  <Name> (787)
Homoharringtonine

>  <CAS> (787)
26833-87-4

$$$$

csChFnd80/03032211292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  8  1  0  0  0  0
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 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (788)
4253

>  <Formula> (788)
C22H36O3

>  <MolWeight> (788)
348.51944

>  <Cat> (788)
S9033

>  <Name> (788)
Incensole acetate

>  <Form> (788)
free base

>  <CAS> (788)
34701-53-6

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/03032211292D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  1  0  0  0
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  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (789)
4272

>  <Formula> (789)
C6H13NO3

>  <MolWeight> (789)
147.17232

>  <Cat> (789)
S9062

>  <Name> (789)
4-Hydroxyisoleucine

>  <Form> (789)
free base

>  <CAS> (789)
781658-23-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/03032211292D

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39432-56-9

$$$$
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    4.8800    6.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8616    3.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6416    4.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6233    8.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   10.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9807    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1925    4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4925   11.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680    6.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5930    7.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    8.7784    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
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  2 53  1  6  0  0  0
  3  8  1  0  0  0  0
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  3 54  1  6  0  0  0
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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 19  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  1  0  0  0
 23 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
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 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
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 40 44  1  0  0  0  0
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 42 46  1  0  0  0  0
 42 47  1  6  0  0  0
 45 48  1  0  0  0  0
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 46 50  1  1  0  0  0
 46 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (793)
4314

>  <Formula> (793)
C39H64O13

>  <MolWeight> (793)
740.91766

>  <Cat> (793)
S9108

>  <Name> (793)
Timosaponin A3

>  <Form> (793)
free base

>  <CAS> (793)
41059-79-4

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/03032211292D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    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  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  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  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (794)
4318

>  <Formula> (794)
C27H30O14

>  <MolWeight> (794)
578.5187

>  <Cat> (794)
S9112

>  <Name> (794)
Kaempferitrin

>  <Form> (794)
free base

>  <CAS> (794)
482-38-2

$$$$
S9121 Irigenin.cdx
csChFnd80/03032211292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    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    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  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
    1.2125    4.2000    0.0000 O   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
    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    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  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
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  8 12  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
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 17 22  1  0  0  0  0
 16 24  1  0  0  0  0
  2 14  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (795)
4325

>  <Formula> (795)
C18H16O8

>  <MolWeight> (795)
360.31484

>  <Cat> (795)
S9121

>  <Name> (795)
Irigenin

>  <Form> (795)
free base

>  <CAS> (795)
548-76-5

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03032211292D

 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
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
    8.4871    2.8000    0.0000 O   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
   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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4334

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>  <Name> (796)
Chicoric acid

>  <Form> (796)
free base

>  <CAS> (796)
70831-56-0

$$$$
S9234 Schaftoside.cdx
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>  <Mol_ID> (797)
4409

>  <Formula> (797)
C26H28O14

>  <MolWeight> (797)
564.49212

>  <Cat> (797)
S9234

>  <Name> (797)
Schaftoside

>  <CAS> (797)
51938-32-0

$$$$
S9246 Tiliroside.cdx
csChFnd80/03032211292D

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4418

>  <Formula> (798)
C30H26O13

>  <MolWeight> (798)
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>  <Cat> (798)
S9246

>  <Name> (798)
Tiliroside

>  <Form> (798)
free base

>  <CAS> (798)
20316-62-5

$$$$
S9288 Casticin.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (799)
4451

>  <Formula> (799)
C19H18O8

>  <MolWeight> (799)
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>  <Cat> (799)
S9288

>  <Name> (799)
Casticin

>  <Form> (799)
free base

>  <CAS> (799)
479-91-4

$$$$
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csChFnd80/03032211292D

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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  1  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 18 26  1  1  0  0  0
M  END
>  <Mol_ID> (800)
4458

>  <Formula> (800)
C20H34O4

>  <MolWeight> (800)
338.48156

>  <Cat> (800)
S9297

>  <Name> (800)
Kirenol

>  <Form> (800)
free base

>  <CAS> (800)
52659-56-0

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/03032211292D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    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
    4.8498    2.1000    0.0000 C   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
    4.8498    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
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    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
  3  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  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (801)
4464

>  <Formula> (801)
C17H26O11

>  <MolWeight> (801)
406.38174

>  <Cat> (801)
S9307

>  <Name> (801)
Shanzhiside methyl ester

>  <Form> (801)
free base

>  <CAS> (801)
64421-28-9

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/03032211292D

 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
    6.0622    8.4000    0.0000 O   0  3  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
    6.0622    5.6000    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    7.7000    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
    3.6373    4.2000    0.0000 C   0  0  3  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
    2.4249   10.5000    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
    8.4870    8.4000    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
    8.4870    5.6000    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
    2.4249   11.9000    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
    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
    9.6995    6.3000    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   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    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  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
  6 11  2  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
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 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> (802)
4468

>  <Formula> (802)
C21H21ClO11

>  <MolWeight> (802)
484.83784

>  <Cat> (802)
S9312

>  <Name> (802)
Cyanidin-3-O-glucoside chloride

>  <Form> (802)
free base

>  <CAS> (802)
7084-24-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/03032211292D

 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
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   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
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (803)
4470

>  <Formula> (803)
C15H20O2

>  <MolWeight> (803)
232.3181

>  <Cat> (803)
S9314

>  <Name> (803)
Atractylenolide II

>  <Form> (803)
free base

>  <CAS> (803)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/03032211292D

 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
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    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  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  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  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
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (804)
4471

>  <Formula> (804)
C21H22O7

>  <MolWeight> (804)
386.39518

>  <Cat> (804)
S9315

>  <Name> (804)
Praeruptorin A

>  <Form> (804)
free base

>  <CAS> (804)
73069-25-7

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/03032211292D

 22 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
    4.8498    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
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    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
    4.8498    2.1000    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
    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
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    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
    2.4248    0.7000    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    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
    1.2125    2.8000    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
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    0.5952    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
  4  5  1  0  0  0  0
  4  6  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
  8 13  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (805)
4485

>  <Formula> (805)
C18H19Cl2NS

>  <MolWeight> (805)
352.32116

>  <Cat> (805)
S5399

>  <Name> (805)
Chlorprothixene hydrochloride

>  <Target> (805)
AmpC Beta-Lactamase

>  <Form> (805)
free base

>  <CAS> (805)
6469-93-8

>  <URL> (805)
http://selleckchem.com/products/.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/03032211292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0004    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    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
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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
  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
  6 12  2  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
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  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
 23 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
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 27 31  2  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
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (806)
4490

>  <Formula> (806)
C24H26N6O3

>  <MolWeight> (806)
446.50164

>  <Cat> (806)
S5581

>  <Name> (806)
Olmesartan

>  <Target> (806)
Angiotensin Receptor

>  <Form> (806)
free base

>  <CAS> (806)
144689-24-7

>  <URL> (806)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/03032211292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (807)
4532

>  <Formula> (807)
C14H14N2O

>  <MolWeight> (807)
226.27376

>  <Cat> (807)
S5416

>  <Name> (807)
Metyrapone

>  <Target> (807)
"Cytochrome P450
Autophagy"

>  <Form> (807)
free base

>  <CAS> (807)
54-36-4

>  <URL> (807)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/03032211292D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6434    9.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    8.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    4.7322    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
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 14 15  1  0  0  0  0
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 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 25 26  1  1  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (808)
4535

>  <Formula> (808)
C25H26N9NaO8S2

>  <MolWeight> (808)
667.64921

>  <Cat> (808)
S5487

>  <Name> (808)
Cefoperazone sodium

>  <Target> (808)
PPARd

>  <Form> (808)
free base

>  <CAS> (808)
62893-20-3

>  <URL> (808)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/03032211292D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2927    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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M  END
>  <Mol_ID> (809)
4541

>  <Formula> (809)
C20H28FN3O6

>  <MolWeight> (809)
425.4512232

>  <Cat> (809)
S5601

>  <Name> (809)
Balofloxacin Dihydrate

>  <Target> (809)
PPARD

>  <Form> (809)
free base

>  <CAS> (809)
151060-21-8

>  <URL> (809)
http://selleckchem.com/products/.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/03032211292D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (810)
4559

>  <Formula> (810)
C14H22ClN3O5

>  <MolWeight> (810)
347.79458

>  <Cat> (810)
S9047

>  <Name> (810)
Leonurine Hydrochloride

>  <Form> (810)
free base

>  <CAS> (810)
24735-18-0

$$$$
S9042 Wedelolactone.cdx
csChFnd80/03032211292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
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 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (811)
4570

>  <Formula> (811)
C16H10O7

>  <MolWeight> (811)
314.2464

>  <Cat> (811)
S9042

>  <Name> (811)
Wedelolactone

>  <Form> (811)
free base

>  <CAS> (811)
524-12-9

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/03032211292D

 59 64  0  0  0  0  0  0  0  0999 V2000
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 13  4  1  1  0  0  0
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M  END
>  <Mol_ID> (812)
4579

>  <Formula> (812)
C42H72O13

>  <MolWeight> (812)
785.01328

>  <Cat> (812)
S9021

>  <Name> (812)
(20R)Ginsenoside Rg3

>  <Form> (812)
free base

>  <CAS> (812)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/03032211292D

 59 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (813)
4580

>  <Formula> (813)
C42H72O13

>  <MolWeight> (813)
785.01328

>  <Cat> (813)
S9022

>  <Name> (813)
20S-Ginsenoside Rg3

>  <Form> (813)
free base

>  <CAS> (813)
14197-60-5

$$$$
S5733 Stearic acid.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (814)
4595

>  <Formula> (814)
C18H36O2

>  <MolWeight> (814)
284.47724

>  <Cat> (814)
S5733

>  <Name> (814)
Stearic acid

>  <Target> (814)
NF-kB

>  <Form> (814)
free base

>  <CAS> (814)
21128

>  <URL> (814)
http://selleckchem.com/products/.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (815)
4613

>  <Formula> (815)
C7H7O6P

>  <MolWeight> (815)
218.100641

>  <Cat> (815)
S5729

>  <Name> (815)
Fosfosal

>  <Target> (815)
GLI3

>  <Form> (815)
free base

>  <CAS> (815)
6064-83-1

>  <URL> (815)
http://selleckchem.com/products/.html

$$$$
S5067 Losartan.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (816)
4624

>  <Formula> (816)
C22H23ClN6O

>  <MolWeight> (816)
422.91062

>  <Cat> (816)
S5067

>  <Name> (816)
Losartan

>  <Target> (816)
Angiotensin Receptor

>  <Form> (816)
free base

>  <CAS> (816)
114798-26-4

>  <URL> (816)
http://selleckchem.com/products/.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (817)
4645

>  <Formula> (817)
C15H20N2O4S

>  <MolWeight> (817)
324.3953

>  <Cat> (817)
S5717

>  <Name> (817)
Acetohexamide

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
free base

>  <CAS> (817)
968-81-0

>  <URL> (817)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/03032211292D

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M  END
>  <Mol_ID> (818)
4651

>  <Formula> (818)
C21H19N3O5

>  <MolWeight> (818)
393.39266

>  <Cat> (818)
S5667

>  <Name> (818)
Fruquintinib

>  <Target> (818)
VEGFRs

>  <CAS> (818)
1194506-26-7

>  <URL> (818)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/03032211292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (819)
4715

>  <Formula> (819)
C22H29FO4

>  <MolWeight> (819)
376.4616632

>  <Cat> (819)
S5685

>  <Name> (819)
Desoximetasone

>  <Synonyms> (819)
Desoxymethasone, Desoximetasonum

>  <Target> (819)
Glucocorticoid Recep

>  <Form> (819)
Free Base

>  <CAS> (819)
382-67-2

>  <URL> (819)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/03032211292D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (820)
4727

>  <Formula> (820)
C23H36O7

>  <MolWeight> (820)
424.52774

>  <Cat> (820)
S5713

>  <Name> (820)
Pravastatin

>  <Synonyms> (820)
N/A

>  <Target> (820)
HMG-CoA Reductase

>  <Form> (820)
Free Base

>  <CAS> (820)
81093-37-0

>  <URL> (820)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/03032211292D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (821)
4728

>  <Formula> (821)
C33H35FN2O5

>  <MolWeight> (821)
558.6398032

>  <Cat> (821)
S5715

>  <Name> (821)
atorvastatin

>  <Synonyms> (821)
N/A

>  <Target> (821)
HMG-CoA Reductase

>  <Form> (821)
Free Base

>  <CAS> (821)
110862-48-1

>  <URL> (821)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/03032211292D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (822)
4736

>  <Formula> (822)
C12H19ClN2O4

>  <MolWeight> (822)
290.74326

>  <Cat> (822)
S5734

>  <Name> (822)
Midodrine hydrochloride

>  <Synonyms> (822)
N/A

>  <Target> (822)
Adrenergic Receptor

>  <Form> (822)
Hydrochloride

>  <CAS> (822)
43218-56-0

>  <URL> (822)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/03032211292D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    6.3024    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (823)
4737

>  <Formula> (823)
C12H18N2O4

>  <MolWeight> (823)
254.28232

>  <Cat> (823)
S5735

>  <Name> (823)
Midodrine

>  <Synonyms> (823)
N/A

>  <Target> (823)
Adrenergic Receptor

>  <Form> (823)
Free Base

>  <CAS> (823)
42794-76-3

>  <URL> (823)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4209    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1028    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3186    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    4.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1723    3.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (824)
4740

>  <Formula> (824)
C22H25F2NO4

>  <MolWeight> (824)
405.4350064

>  <Cat> (824)
S5739

>  <Name> (824)
Nebivolol

>  <Synonyms> (824)
Bystolic

>  <Target> (824)
Adrenergic Receptor

>  <Form> (824)
Free Base

>  <CAS> (824)
118457-14-0

>  <URL> (824)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/03032211292D

 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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  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
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  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
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 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> (825)
4764

>  <Formula> (825)
C22H21N3O2

>  <MolWeight> (825)
359.42104

>  <Cat> (825)
S5764

>  <Name> (825)
YM 90709

>  <Synonyms> (825)
N/A

>  <Target> (825)
IL Receptor

>  <Form> (825)
Free Base

>  <CAS> (825)
163769-88-8

>  <URL> (825)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/03032211292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.5573    7.6713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8420    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5550    1.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    0.7130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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  9 10  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (826)
4772

>  <Formula> (826)
C19H12F3NO3S2

>  <MolWeight> (826)
423.4286896

>  <Cat> (826)
S5774

>  <Name> (826)
CY-09

>  <Synonyms> (826)
N/A

>  <Target> (826)
Immunology & Inflamm

>  <Form> (826)
Free Base

>  <CAS> (826)
1073612-91-5

>  <URL> (826)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/03032211292D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
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 25 27  1  0  0  0  0
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 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <Mol_ID> (827)
4779

>  <Formula> (827)
C23H25N5O5

>  <MolWeight> (827)
451.4751

>  <Cat> (827)
S5782

>  <Name> (827)
Doxazosin

>  <Synonyms> (827)
N/A

>  <Target> (827)
Adrenergic Receptor

>  <Form> (827)
Free Base

>  <CAS> (827)
74191-85-8

>  <URL> (827)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/03032211292D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
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 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
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M  END
>  <Mol_ID> (828)
4785

>  <Formula> (828)
C22H23N5O

>  <MolWeight> (828)
373.45092

>  <Cat> (828)
S5793

>  <Name> (828)
Motesanib (AMG-706)

>  <Synonyms> (828)
N/A

>  <Target> (828)
VEGFR

>  <Form> (828)
Free Base

>  <CAS> (828)
453562-69-1

>  <URL> (828)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/03032211292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 21  2  0  0  0  0
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (829)
4788

>  <Formula> (829)
C15H11Cl2NO3

>  <MolWeight> (829)
324.15874

>  <Cat> (829)
S5800

>  <Name> (829)
Alda 1

>  <Synonyms> (829)
N/A

>  <Target> (829)
Dehydrogenase

>  <Form> (829)
Free Base

>  <CAS> (829)
349438-38-6

>  <URL> (829)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03032211292D

 19 18  0  0  0  0  0  0  0  0999 V2000
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 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (830)
4790

>  <Formula> (830)
C15H24ClNO2

>  <MolWeight> (830)
285.80956

>  <Cat> (830)
S5802

>  <Name> (830)
Alprenolol hydrochloride

>  <Synonyms> (830)
N/A

>  <Target> (830)
Adrenergic Receptor

>  <Form> (830)
Hydrochloride

>  <CAS> (830)
13707-88-5

>  <URL> (830)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/03032211292D

 29 29  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (831)
C22H28ClNO5

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>  <Cat> (831)
S5812

>  <Name> (831)
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>  <Synonyms> (831)
N/A

>  <Target> (831)
PPAR

>  <Form> (831)
Free Base

>  <CAS> (831)
856676-23-8

>  <URL> (831)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

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>  <Mol_ID> (832)
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>  <Formula> (832)
C18H19F3N2O4S2

>  <MolWeight> (832)
448.4796696

>  <Cat> (832)
S5815

>  <Name> (832)
WAY-316606

>  <Synonyms> (832)
N/A

>  <Target> (832)
Wnt/beta-catenin

>  <Form> (832)
Free Base

>  <CAS> (832)
915759-45-4

>  <URL> (832)
http://www.selleckchem.com/products/way-316606.html

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csChFnd80/03032211292D

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>  <Mol_ID> (833)
4803

>  <Formula> (833)
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>  <MolWeight> (833)
418.48662

>  <Cat> (833)
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>  <Name> (833)
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>  <Synonyms> (833)
N/A

>  <Target> (833)
PPAR

>  <Form> (833)
Free Base

>  <CAS> (833)
1014691-61-2

>  <URL> (833)
http://www.selleckchem.com/products/gsk0660.html

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>  <Mol_ID> (834)
4804

>  <Formula> (834)
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>  <MolWeight> (834)
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>  <Cat> (834)
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>  <Name> (834)
acalisib (GS-9820)

>  <Synonyms> (834)
CAL-120

>  <Target> (834)
PI3K

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Free Base

>  <CAS> (834)
870281-34-8

>  <URL> (834)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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>  <Synonyms> (835)
N/A

>  <Target> (835)
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>  <Form> (835)
Free Base

>  <CAS> (835)
1898283-02-7

>  <URL> (835)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/03032211292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (836)
4825

>  <Formula> (836)
C22H21F3N6O2

>  <MolWeight> (836)
458.4363496

>  <Cat> (836)
S8801

>  <Name> (836)
CC-90003

>  <Synonyms> (836)
N/A

>  <Target> (836)
ERK

>  <Form> (836)
Free Base

>  <CAS> (836)
1621999-82-3

>  <URL> (836)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/03032211292D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (837)
4826

>  <Formula> (837)
C27H19ClN2O3

>  <MolWeight> (837)
454.90436

>  <Cat> (837)
S8803

>  <Name> (837)
MK-3903

>  <Synonyms> (837)
N/A

>  <Target> (837)
AMPK

>  <Form> (837)
Free Base

>  <CAS> (837)
1219737-12-8

>  <URL> (837)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/03032211292D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (838)
4839

>  <Formula> (838)
C11H22O2

>  <MolWeight> (838)
186.29118

>  <Cat> (838)
S9454

>  <Name> (838)
Undecanoic acid

>  <Synonyms> (838)
Undecylic acid

>  <Target> (838)
Others

>  <Form> (838)
Free Base

>  <CAS> (838)
112-37-8

>  <URL> (838)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/03032211292D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 32 15  1  0  0  0  0
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M  END
>  <Mol_ID> (839)
4868

>  <Formula> (839)
C30H48O6

>  <MolWeight> (839)
504.69852

>  <Cat> (839)
S9502

>  <Name> (839)
Madecassic acid

>  <Synonyms> (839)
Brahmic acid

>  <Target> (839)
Immunology & Inflamm

>  <Form> (839)
Free Base

>  <CAS> (839)
2438-80-4

>  <URL> (839)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/03032211292D

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    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> (840)
4871

>  <Formula> (840)
C8H11NO3

>  <MolWeight> (840)
169.17784

>  <Cat> (840)
S9507

>  <Name> (840)
(?)-Norepinephrine

>  <Synonyms> (840)
Arterenol, Levarterenol

>  <Target> (840)
Adrenergic Receptor

>  <Form> (840)
Free Base

>  <CAS> (840)
51-41-2

>  <URL> (840)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/03032211292D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    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> (841)
4889

>  <Formula> (841)
C10H8O5

>  <MolWeight> (841)
208.16752

>  <Cat> (841)
S9503

>  <Name> (841)
Fraxetin

>  <Synonyms> (841)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (841)
Others

>  <Form> (841)
free base

>  <CAS> (841)
574-84-5

>  <URL> (841)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03032211292D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    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 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 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
 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
 24 25  1  0  0  0  0
 24 26  1  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (842)
5004

>  <Formula> (842)
C29H50O2

>  <MolWeight> (842)
430.7061

>  <Cat> (842)
S6104

>  <Name> (842)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (842)
N/A

>  <Target> (842)
Vitamin

>  <Form> (842)
free base

>  <CAS> (842)
10191-41-0

>  <URL> (842)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/03032211292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0283    2.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8331    3.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2463    3.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0210    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.6115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    4.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    4.6966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5842    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    1.2315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4017    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    6.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    1.2037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    3.8854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    2.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    2.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.0000    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  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  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
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  6  0  0  0
 11 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
M  END
>  <Mol_ID> (843)
5118

>  <Formula> (843)
C19H30O2

>  <MolWeight> (843)
290.4403

>  <Cat> (843)
S6352

>  <Name> (843)
Androsterone

>  <Synonyms> (843)
5alpha-Androsterone

>  <Target> (843)
Androgen Receptor

>  <Form> (843)
free base

>  <CAS> (843)
53-41-8

>  <URL> (843)
http://www.selleck.cn/products/androsterone.html

$$$$

csChFnd80/03032211292D

 22 24  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
    4.5792    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
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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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    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  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 12  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (844)
5128

>  <Formula> (844)
C14H21N5O2S

>  <MolWeight> (844)
323.41384

>  <Cat> (844)
S8765

>  <Name> (844)
PF-04965842

>  <Synonyms> (844)
N/A

>  <Target> (844)
JAK

>  <Form> (844)
free base

>  <CAS> (844)
1622902-68-4

>  <URL> (844)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/03032211292D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

>  <Target> (845)
Glutaminase

>  <Form> (845)
free base

>  <CAS> (845)
1890169-95-5

>  <URL> (845)
http://www.selleck.cn/products/upgl00004.html

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M  END
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5165

>  <Formula> (846)
C5H9NO4

>  <MolWeight> (846)
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>  <Cat> (846)
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>  <Name> (846)
(S)-Glutamic acid

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L-Glutamic acid

>  <Target> (846)
GluR

>  <Form> (846)
free base

>  <CAS> (846)
56-86-0

>  <URL> (846)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/03032211292D

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M  END
>  <Mol_ID> (847)
5185

>  <Formula> (847)
C18H21F2N7O

>  <MolWeight> (847)
389.4024464

>  <Cat> (847)
S8804

>  <Name> (847)
PF-06700841

>  <Synonyms> (847)
PF-841

>  <Target> (847)
JAK

>  <Form> (847)
Free Base

>  <CAS> (847)
1883299-62-4

>  <URL> (847)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/03032211292D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (848)
5189

>  <Formula> (848)
C20H22F9N3O2

>  <MolWeight> (848)
507.3932088

>  <Cat> (848)
S8823

>  <Name> (848)
ABX-1431

>  <Synonyms> (848)
N/A

>  <Target> (848)
Lipase

>  <Form> (848)
Free Base

>  <CAS> (848)
1446817-84-0

>  <URL> (848)
http://www.selleck.cn/products/abx-1431.html

$$$$

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 32 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (849)
5196

>  <Formula> (849)
C26H33NO2

>  <MolWeight> (849)
391.54572

>  <Cat> (849)
S2246

>  <Name> (849)
Abiraterone Acetate

>  <Synonyms> (849)
CB7630

>  <Target> (849)
P450 (e.g. CYP17)

>  <Form> (849)
Acetate

>  <CAS> (849)
154229-18-2

>  <URL> (849)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/03032211292D

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    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    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
  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  9  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 11  1  0  0  0  0
 15 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
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (850)
5197

>  <Formula> (850)
C19H17N3O

>  <MolWeight> (850)
303.35778

>  <Cat> (850)
S2382

>  <Name> (850)
Evodiamine

>  <Synonyms> (850)
Isoevodiamine

>  <Target> (850)
NF-¦ÊB

>  <Form> (850)
Free Base

>  <CAS> (850)
518-17-2

>  <URL> (850)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/03032211292D

 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
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    3.6331    0.7000    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 N   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
    8.4744    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
    9.6869    4.2000    0.0000 C   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
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (851)
5204

>  <Formula> (851)
C13H8Cl2N2O4

>  <MolWeight> (851)
327.11962

>  <Cat> (851)
S3030

>  <Name> (851)
Niclosamide

>  <Synonyms> (851)
Niclocide

>  <Target> (851)
STAT

>  <Form> (851)
Free Base

>  <CAS> (851)
50-65-7

>  <URL> (851)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/03032211292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3180    5.9809    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
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5817    5.1117    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  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
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  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
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (852)
5224

>  <Formula> (852)
C16H20N4O2

>  <MolWeight> (852)
300.3556

>  <Cat> (852)
S5932

>  <Name> (852)
BIA 10-2474

>  <Synonyms> (852)
N/A

>  <Target> (852)
FAAH

>  <Form> (852)
Free Base

>  <CAS> (852)
1233855-46-3

>  <URL> (852)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/03032211292D

 37 40  0  0  0  0  0  0  0  0999 V2000
   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
    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    5.6000    0.0000 N   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
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    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
   15.7617    4.2000    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
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  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
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  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
 22 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 30 25  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
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (853)
5245

>  <Formula> (853)
C32H36N2O3

>  <MolWeight> (853)
496.63984

>  <Cat> (853)
S6413

>  <Name> (853)
fexaramine

>  <Synonyms> (853)
N/A

>  <Target> (853)
FXR

>  <Form> (853)
Free Base

>  <CAS> (853)
574013-66-4

>  <URL> (853)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
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5246

>  <Formula> (854)
C23H26N6O2

>  <MolWeight> (854)
418.49154

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S6414

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Apilimod

>  <Synonyms> (854)
STA-5326

>  <Target> (854)
PI3K

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Free Base

>  <CAS> (854)
541550-19-0

>  <URL> (854)
http://www.selleck.cn/products/apilimod.html

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csChFnd80/03032211292D

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M  END
>  <Mol_ID> (855)
5249

>  <Formula> (855)
C21H20N4O

>  <MolWeight> (855)
344.4097

>  <Cat> (855)
S6417

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GK921

>  <Synonyms> (855)
N/A

>  <Target> (855)
Glutaminase

>  <Form> (855)
Free Base

>  <CAS> (855)
1025015-40-0

>  <URL> (855)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/03032211292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
  4  7  1  0  0  0  0
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 28 29  1  0  0  0  0
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>  <Mol_ID> (856)
5259

>  <Formula> (856)
C24H29N3O3S

>  <MolWeight> (856)
439.57036

>  <Cat> (856)
S6427

>  <Name> (856)
AZ876

>  <Form> (856)
Free Base

>  <CAS> (856)
898800-26-5

$$$$

csChFnd80/03032211292D

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5271

>  <Formula> (857)
C18H12CrN3O6

>  <MolWeight> (857)
418.30048

>  <Cat> (857)
S6443

>  <Name> (857)
Chromium picolinate

>  <Synonyms> (857)
N/A

>  <Target> (857)
Others

>  <Form> (857)
Free Base

>  <CAS> (857)
14639-25-9

>  <URL> (857)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/03032211292D

  8  7  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (858)
5305

>  <Formula> (858)
C2H8NO4P

>  <MolWeight> (858)
141.062981

>  <Cat> (858)
S6483

>  <Name> (858)
O-Phosphoethanolamine

>  <Synonyms> (858)
N/A

>  <Target> (858)
Others

>  <Form> (858)
Free Base

>  <CAS> (858)
1071-23-4

>  <URL> (858)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/03032211292D

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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
 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
  7 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  7  1  0  0  0  0
 20 24  1  0  0  0  0
 10 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
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 17 34  1  0  0  0  0
 10 35  2  0  0  0  0
 10 36  2  0  0  0  0
 24 37  2  0  0  0  0
 24 38  2  0  0  0  0
 24 39  1  0  0  0  0
M  END
>  <Mol_ID> (859)
5308

>  <Formula> (859)
C31H32BrNO4S2

>  <MolWeight> (859)
626.62408

>  <Cat> (859)
S7934

>  <Name> (859)
SR9243

>  <Synonyms> (859)
N/A

>  <Target> (859)
Liver X Receptor

>  <Form> (859)
Free Base

>  <CAS> (859)
1613028-81-1

>  <URL> (859)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/03032211292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    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
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    4.8497    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 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
  4 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
 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> (860)
5310

>  <Formula> (860)
C19H18N4O3

>  <MolWeight> (860)
350.37122

>  <Cat> (860)
S8684

>  <Name> (860)
Selective JAK3 inhibitor 1

>  <Synonyms> (860)
N/A

>  <Target> (860)
JAK

>  <Form> (860)
Free Base

>  <CAS> (860)
1443235-95-7

>  <URL> (860)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/03032211292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  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  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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 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  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 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
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (861)
5311

>  <Formula> (861)
C23H20FN7O

>  <MolWeight> (861)
429.4496032

>  <Cat> (861)
S8693

>  <Name> (861)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (861)
N/A

>  <Target> (861)
PI3K

>  <Form> (861)
Free Base

>  <CAS> (861)
2088525-31-7

>  <URL> (861)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/03032211292D

 50 56  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 13  7  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 34  1  0  0  0  0
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 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (862)
5312

>  <Formula> (862)
C37H41N9O3S

>  <MolWeight> (862)
691.84494

>  <Cat> (862)
S8701

>  <Name> (862)
MK-8353 (SCH900353)

>  <Synonyms> (862)
N/A

>  <Target> (862)
ERK

>  <Form> (862)
Free Base

>  <CAS> (862)
1184173-73-6

>  <URL> (862)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/03032211292D

 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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JAK

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free base

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21561-09-1

>  <URL> (868)
http://www.selleck.cn/products/whi-p258.html

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6609

>  <Formula> (869)
C23H24N2O

>  <MolWeight> (869)
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>  <Cat> (869)
S6524

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>  <Synonyms> (869)
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>  <Target> (869)
JAK

>  <Form> (869)
free base

>  <CAS> (869)
195371-52-9

>  <URL> (869)
http://www.selleck.cn/products/nsc-42834.html

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csChFnd80/03032211292D

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6618

>  <Formula> (870)
C29H24F3N5O

>  <MolWeight> (870)
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>  <Cat> (870)
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>  <Synonyms> (870)
N/A

>  <Target> (870)
Raf

>  <Form> (870)
free base

>  <CAS> (870)
950736-05-7

>  <URL> (870)
http://www.selleck.cn/products/b-rafin-1.html

$$$$

csChFnd80/03032211292D

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>  <Cat> (871)
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>  <Synonyms> (871)
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VEGFR

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free base

>  <CAS> (871)
413599-62-9

>  <URL> (871)
http://www.selleck.cn/products/zd-4190.html

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N/A

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Lipase

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free base

>  <CAS> (872)
565460-15-3

>  <URL> (872)
http://www.selleck.cn/products/urb602.html

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>  <Formula> (873)
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>  <MolWeight> (873)
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>  <Cat> (873)
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>  <Synonyms> (873)
N/A

>  <Target> (873)
Hedgehog/Smoothened

>  <Form> (873)
free base

>  <CAS> (873)
315703-52-7

>  <URL> (873)
http://www.selleck.cn/products/jk184.html

$$$$

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6647

>  <Formula> (874)
C23H24ClN3O2

>  <MolWeight> (874)
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>  <Cat> (874)
S6608

>  <Name> (874)
AL082D06

>  <Synonyms> (874)
N/A

>  <Target> (874)
Glucocorticoid Recep

>  <Form> (874)
free base

>  <CAS> (874)
256925-03-8

>  <URL> (874)
http://www.selleck.cn/products/al082D06.html

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csChFnd80/03032211292D

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6648

>  <Formula> (875)
C24H23N3O5

>  <MolWeight> (875)
433.45652

>  <Cat> (875)
S6609

>  <Name> (875)
JZL195

>  <Synonyms> (875)
N/A

>  <Target> (875)
FAAH

>  <Form> (875)
free base

>  <CAS> (875)
1210004-12-8

>  <URL> (875)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/03032211292D

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>  <Synonyms> (876)
N/A

>  <Target> (876)
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>  <Form> (876)
free base

>  <CAS> (876)
677331-12-3

>  <URL> (876)
http://www.selleck.cn/products/icrt14.html

$$$$
