ABT-888(Veliparib).cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (1)
3

>  <Formula> (1)
C13H16N4O

>  <MolWeight> (1)
244.29234

>  <Cat> (1)
S1004

>  <Name> (1)
Veliparib (ABT-888)

>  <Synonyms> (1)
NSC 737664

>  <Target> (1)
Apoptosis related,Autophagy,PARP

>  <Form> (1)
free base

>  <CAS> (1)
912444-00-9

>  <URL> (1)
http://selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 28 29  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> (2)
8

>  <Formula> (2)
C19H25BN4O4

>  <MolWeight> (2)
384.2372

>  <Cat> (2)
S1013

>  <Name> (2)
Bortezomib (PS-341)

>  <Synonyms> (2)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (2)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (2)
Free Base

>  <CAS> (2)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/04072414082D

 26 28  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
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3)
19

>  <Formula> (3)
C21H23N3O2

>  <MolWeight> (3)
349.42622

>  <Cat> (3)
S1030

>  <Name> (3)
Panobinostat (LBH589)

>  <Synonyms> (3)
NVP-LBH589

>  <Target> (3)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (3)
Free Base

>  <CAS> (3)
404950-80-7

>  <URL> (3)
http://selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
25

>  <Formula> (4)
C18H20N2O3

>  <MolWeight> (4)
312.363

>  <Cat> (4)
S2244

>  <Name> (4)
AR-42

>  <Synonyms> (4)
HDAC-42

>  <Target> (4)
HDAC

>  <Form> (4)
free base

>  <CAS> (4)
935881-37-1

>  <URL> (4)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/04072414082D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (5)
26

>  <Formula> (5)
C19H16N4O3

>  <MolWeight> (5)
348.35534

>  <Cat> (5)
S1038

>  <Name> (5)
PI-103

>  <Synonyms> (5)
N/A

>  <Target> (5)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (5)
free base

>  <CAS> (5)
371935-74-9

>  <URL> (5)
http://selleckchem.com/products/PI-103.html

$$$$
vorinostat.cdx
csChFnd80/04072414082D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (6)
31

>  <Formula> (6)
C14H20N2O3

>  <MolWeight> (6)
264.3202

>  <Cat> (6)
S1047

>  <Name> (6)
Vorinostat (SAHA)

>  <Synonyms> (6)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (6)
Autophagy,HDAC,HPV

>  <Form> (6)
free base

>  <CAS> (6)
149647-78-9

>  <URL> (6)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (7)
32

>  <Formula> (7)
C23H28N8OS

>  <MolWeight> (7)
464.58642

>  <Cat> (7)
S1048

>  <Name> (7)
Tozasertib

>  <Synonyms> (7)
VX-680, MK-0457

>  <Target> (7)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (7)
free base

>  <CAS> (7)
639089-54-6

>  <URL> (7)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (8)
33

>  <Formula> (8)
C14H23Cl2N3O

>  <MolWeight> (8)
320.25792

>  <Cat> (8)
S1049

>  <Name> (8)
Y-27632 2HCl

>  <Synonyms> (8)
N/A

>  <Target> (8)
Autophagy,ROCK

>  <Form> (8)
Dihydrochloride

>  <CAS> (8)
129830-38-2

>  <URL> (8)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
35

>  <Formula> (9)
C21H20N4O3

>  <MolWeight> (9)
376.4085

>  <Cat> (9)
S1053

>  <Name> (9)
Entinostat (MS-275)

>  <Synonyms> (9)
SNDX-275

>  <Target> (9)
Apoptosis related,Autophagy,HDAC

>  <Form> (9)
free base

>  <CAS> (9)
209783-80-2

>  <URL> (9)
http://selleckchem.com/products/MS-275.html

$$$$
AZD2281.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (10)
38

>  <Formula> (10)
C24H23FN4O3

>  <MolWeight> (10)
434.4628232

>  <Cat> (10)
S1060

>  <Name> (10)
Olaparib (AZD2281)

>  <Synonyms> (10)
Ku-0059436

>  <Target> (10)
Autophagy,Mitophagy,PARP

>  <Form> (10)
free base

>  <CAS> (10)
763113-22-0

>  <URL> (10)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
NVP-AUY922 .cdx
csChFnd80/04072414082D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (11)
43

>  <Formula> (11)
C26H31N3O5

>  <MolWeight> (11)
465.54144

>  <Cat> (11)
S1069

>  <Name> (11)
Luminespib (NVP-AUY922)

>  <Synonyms> (11)
AUY-922, VER-52296

>  <Target> (11)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (11)
free base

>  <CAS> (11)
747412-49-3

>  <URL> (11)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
untitled.cdx
csChFnd80/04072414082D

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   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (12)
52

>  <Formula> (12)
C15H14N2O4S

>  <MolWeight> (12)
318.34766

>  <Cat> (12)
S1085

>  <Name> (12)
Belinostat (PXD101)

>  <Synonyms> (12)
PXD101,NSC726630, PX-105684

>  <Target> (12)
Autophagy,HDAC

>  <Form> (12)
free base

>  <CAS> (12)
866323-14-0

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

$$$$
BSI-201.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (13)
53

>  <Formula> (13)
C7H5IN2O3

>  <MolWeight> (13)
292.03067

>  <Cat> (13)
S1087

>  <Name> (13)
Iniparib (BSI-201)

>  <Synonyms> (13)
NSC-746045, IND-71677

>  <Target> (13)
PARP

>  <Form> (13)
free base

>  <CAS> (13)
160003-66-7

>  <URL> (13)
http://selleckchem.com/products/BSI-201.html

$$$$
untitled.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (14)
55

>  <Formula> (14)
C21H23N3O5

>  <MolWeight> (14)
397.42442

>  <Cat> (14)
S1090

>  <Name> (14)
Abexinostat (PCI-24781)

>  <Synonyms> (14)
CRA-024781

>  <Target> (14)
HDAC

>  <Form> (14)
free base

>  <CAS> (14)
783355-60-2

>  <URL> (14)
http://selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
56

>  <Formula> (15)
C21H17NO3S2

>  <MolWeight> (15)
395.49458

>  <Cat> (15)
S1092

>  <Name> (15)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (15)
N/A

>  <Target> (15)
ATM/ATR,Autophagy,ULK

>  <Form> (15)
free base

>  <CAS> (15)
587871-26-9

>  <URL> (15)
http://selleckchem.com/products/KU-55933.html

$$$$
LAQ824.cdx
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 23 24  2  0  0  0  0
 24 14  1  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 24  1  0  0  0  0
M  END
>  <Mol_ID> (16)
59

>  <Formula> (16)
C22H25N3O3

>  <MolWeight> (16)
379.4522

>  <Cat> (16)
S1095

>  <Name> (16)
Dacinostat (LAQ824)

>  <Synonyms> (16)
NVP-LAQ824

>  <Target> (16)
HDAC,p21

>  <Form> (16)
free base

>  <CAS> (16)
404951-53-7

>  <URL> (16)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 14  1  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (17)
60

>  <Formula> (17)
C19H21FN3O5P

>  <MolWeight> (17)
421.3593042

>  <Cat> (17)
S1098

>  <Name> (17)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (17)
PF-01367338

>  <Target> (17)
PARP

>  <Form> (17)
Phosphate

>  <CAS> (17)
459868-92-9

>  <URL> (17)
http://selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/04072414082D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (18)
61

>  <Formula> (18)
C25H15ClF2N4O2

>  <MolWeight> (18)
476.8620064

>  <Cat> (18)
S1100

>  <Name> (18)
MLN8054

>  <Synonyms> (18)
N/A

>  <Target> (18)
Aurora Kinase

>  <Form> (18)
free base

>  <CAS> (18)
869363-13-3

>  <URL> (18)
http://selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
66

>  <Formula> (19)
C19H17NO3

>  <MolWeight> (19)
307.34318

>  <Cat> (19)
S1105

>  <Name> (19)
LY294002

>  <Synonyms> (19)
SF 1101, NSC 697286

>  <Target> (19)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (19)
free base

>  <CAS> (19)
154447-36-6

>  <URL> (19)
http://selleckchem.com/products/LY294002.html

$$$$
untitled.cdx
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>  <Mol_ID> (20)
69

>  <Formula> (20)
C26H30N6O3

>  <MolWeight> (20)
474.5548

>  <Cat> (20)
S1107

>  <Name> (20)
Danusertib (PHA-739358)

>  <Synonyms> (20)
N/A

>  <Target> (20)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (20)
free base

>  <CAS> (20)
827318-97-8

>  <URL> (20)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (21)
70

>  <Formula> (21)
C28H39N7O3

>  <MolWeight> (21)
521.65436

>  <Cat> (21)
S1109

>  <Name> (21)
BI 2536

>  <Synonyms> (21)
N/A

>  <Target> (21)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (21)
free base

>  <CAS> (21)
755038-02-9

>  <URL> (21)
http://selleckchem.com/products/BI-2536.html

$$$$
726169-73-9.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (22)
76

>  <Formula> (22)
C23H20N6O

>  <MolWeight> (22)
396.4445

>  <Cat> (22)
S1122

>  <Name> (22)
Mocetinostat (MGCD0103)

>  <Synonyms> (22)
MG0103

>  <Target> (22)
Apoptosis related,Autophagy,HDAC

>  <Form> (22)
free base

>  <CAS> (22)
726169-73-9

>  <URL> (22)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (23)
77

>  <Formula> (23)
C25H24ClN7OS

>  <MolWeight> (23)
506.02236

>  <Cat> (23)
S1129

>  <Name> (23)
SRT1720 HCl

>  <Synonyms> (23)
N/A

>  <Target> (23)
Autophagy,Sirtuin

>  <Form> (23)
Hydrochloride

>  <CAS> (23)
1001645-58-4

>  <URL> (23)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (24)
78

>  <Formula> (24)
C7H8N2O

>  <MolWeight> (24)
136.15122

>  <Cat> (24)
S1132

>  <Name> (24)
3-Aminobenzamide

>  <Synonyms> (24)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (24)
Apoptosis related,PARP

>  <Form> (24)
free base

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

>  <URL> (24)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/04072414082D

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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (25)
79

>  <Formula> (25)
C27H20ClFN4O4

>  <MolWeight> (25)
518.9235032

>  <Cat> (25)
S1133

>  <Name> (25)
Alisertib (MLN8237)

>  <Synonyms> (25)
N/A

>  <Target> (25)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (25)
free base

>  <CAS> (25)
1028486-01-2

>  <URL> (25)
http://selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (26)
81

>  <Formula> (26)
C19H23N7O2

>  <MolWeight> (26)
381.43162

>  <Cat> (26)
S1134

>  <Name> (26)
AT9283

>  <Synonyms> (26)
N/A

>  <Target> (26)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (26)
free base

>  <CAS> (26)
896466-04-9

>  <URL> (26)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
88

>  <Formula> (27)
C17H24N4O2S2

>  <MolWeight> (27)
380.52806

>  <Cat> (27)
S1145

>  <Name> (27)
SNS-032 (BMS-387032)

>  <Synonyms> (27)
N/A

>  <Target> (27)
Apoptosis related,CDK

>  <Form> (27)
free base

>  <CAS> (27)
345627-80-7

>  <URL> (27)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (28)
89

>  <Formula> (28)
C26H30FN7O3

>  <MolWeight> (28)
507.5599032

>  <Cat> (28)
S1147

>  <Name> (28)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (28)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (28)
Aurora Kinase

>  <Form> (28)
free base

>  <CAS> (28)
722544-51-6

>  <URL> (28)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (29)
90

>  <Formula> (29)
C43H53NO14

>  <MolWeight> (29)
807.87922

>  <Cat> (29)
S1148

>  <Name> (29)
Docetaxel (RP56976)

>  <Synonyms> (29)
NSC 628503,RP56976

>  <Target> (29)
Microtubule Associated

>  <Form> (29)
Free Base

>  <CAS> (29)
114977-28-5

>  <URL> (29)
http://selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (30)
91

>  <Formula> (30)
C47H51NO14

>  <MolWeight> (30)
853.90614

>  <Cat> (30)
S1150

>  <Name> (30)
Paclitaxel (NSC 125973)

>  <Synonyms> (30)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (30)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (30)
free base

>  <CAS> (30)
33069-62-4

>  <URL> (30)
http://selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
untitled.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (31)
93

>  <Formula> (31)
C19H26N6O

>  <MolWeight> (31)
354.44934

>  <Cat> (31)
S1153

>  <Name> (31)
Roscovitine (CYC202)

>  <Synonyms> (31)
Seliciclib, R-roscovitine

>  <Target> (31)
CDK

>  <Form> (31)
free base

>  <CAS> (31)
186692-46-6

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

$$$$
Capecitabine.cdx
csChFnd80/04072414082D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
95

>  <Formula> (32)
C15H22FN3O6

>  <MolWeight> (32)
359.3500832

>  <Cat> (32)
S1156

>  <Name> (32)
Capecitabine?(RO 09-1978)

>  <Synonyms> (32)
RO 09-1978

>  <Target> (32)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (32)
free base

>  <CAS> (32)
154361-50-9

>  <URL> (32)
http://selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (33)
96

>  <Formula> (33)
C18H17N3O4S

>  <MolWeight> (33)
371.41028

>  <Cat> (33)
S1165

>  <Name> (33)
ABT-751 (E7010)

>  <Synonyms> (33)
N/A

>  <Target> (33)
Microtubule Associated

>  <Form> (33)
free base

>  <CAS> (33)
141430-65-1

>  <URL> (33)
http://selleckchem.com/products/ABT-751.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (34)
103

>  <Formula> (34)
C14H15ClN6O

>  <MolWeight> (34)
318.7615

>  <Cat> (34)
S1175

>  <Name> (34)
BIIB021

>  <Synonyms> (34)
CNF2024

>  <Target> (34)
HSP (HSP90)

>  <Form> (34)
free base

>  <CAS> (34)
848695-25-0

>  <URL> (34)
http://selleckchem.com/products/BIIB021.html

$$$$
XAV-939.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (35)
108

>  <Formula> (35)
C14H11F3N2OS

>  <MolWeight> (35)
312.3101496

>  <Cat> (35)
S1180

>  <Name> (35)
XAV-939

>  <Synonyms> (35)
NVP-XAV939

>  <Target> (35)
PARP,Wnt/beta-catenin

>  <Form> (35)
free base

>  <CAS> (35)
284028-89-3

>  <URL> (35)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (36)
109

>  <Formula> (36)
C21H25N7

>  <MolWeight> (36)
375.4701

>  <Cat> (36)
S1181

>  <Name> (36)
ENMD-2076

>  <Synonyms> (36)
N/A

>  <Target> (36)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (36)
Tartaric Acid

>  <CAS> (36)
934353-76-1

>  <URL> (36)
http://selleckchem.com/products/enmd-2076.html

$$$$
BIBR1532.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (37)
112

>  <Formula> (37)
C21H17NO3

>  <MolWeight> (37)
331.36458

>  <Cat> (37)
S1186

>  <Name> (37)
BIBR 1532

>  <Synonyms> (37)
N/A

>  <Target> (37)
Apoptosis related,Telomerase

>  <Form> (37)
free base

>  <CAS> (37)
321674-73-1

>  <URL> (37)
http://selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/04072414082D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (38)
117

>  <Formula> (38)
C21H22N4O6S

>  <MolWeight> (38)
458.48758

>  <Cat> (38)
S1192

>  <Name> (38)
Raltitrexed

>  <Synonyms> (38)
ZD-1694, ICI-D1694, D1694

>  <Target> (38)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (38)
free base

>  <CAS> (38)
112887-68-0

>  <URL> (38)
http://selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/04072414082D

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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (39)
118

>  <Formula> (39)
C24H26N4O4

>  <MolWeight> (39)
434.48764

>  <Cat> (39)
S1194

>  <Name> (39)
CUDC-101

>  <Synonyms> (39)
N/A

>  <Target> (39)
EGFR,HDAC,HER2

>  <Form> (39)
free base

>  <CAS> (39)
1012054-59-9

>  <URL> (39)
http://selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (40)
120

>  <Formula> (40)
C10H12ClN5O3

>  <MolWeight> (40)
285.68698

>  <Cat> (40)
S1199

>  <Name> (40)
Cladribine (RWJ 26251)

>  <Synonyms> (40)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (40)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (40)
free base

>  <CAS> (40)
4291-63-8

>  <URL> (40)
http://selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (41)
121

>  <Formula> (41)
C8H12N4O4

>  <MolWeight> (41)
228.20528

>  <Cat> (41)
S1200

>  <Name> (41)
Decitabine (NSC 127716)

>  <Synonyms> (41)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (41)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (41)
free base

>  <CAS> (41)
2353-33-5

>  <URL> (41)
http://selleckchem.com/products/Decitabine.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04072414082D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  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  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (42)
124

>  <Formula> (42)
C27H30ClNO11

>  <MolWeight> (42)
579.9802

>  <Cat> (42)
S1208

>  <Name> (42)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (42)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (42)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (42)
Hydrochloride

>  <CAS> (42)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   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
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (43)
125

>  <Formula> (43)
C4H3FN2O2

>  <MolWeight> (43)
130.0772232

>  <Cat> (43)
S1209

>  <Name> (43)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (43)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (43)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (43)
free base

>  <CAS> (43)
51-21-8

>  <URL> (43)
http://selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04072414082D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   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
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9994    7.0122    0.0000 O   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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (44)
126

>  <Formula> (44)
C20H22N8O5

>  <MolWeight> (44)
454.43928

>  <Cat> (44)
S1210

>  <Name> (44)
Methotrexate (CL-14377)

>  <Synonyms> (44)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (44)
ADC Cytotoxin,DHFR

>  <Form> (44)
free base

>  <CAS> (44)
59-05-2

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04072414082D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (45)
127

>  <Formula> (45)
C16H22Cl3N3O2

>  <MolWeight> (45)
394.72378

>  <Cat> (45)
S1212

>  <Name> (45)
Bendamustine (SDX105) HCl

>  <Synonyms> (45)
Cytostasane HCl

>  <Target> (45)
DNA/RNA Synthesis

>  <Form> (45)
Hydrochloride

>  <CAS> (45)
3543-75-7

>  <URL> (45)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    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  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
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (46)
128

>  <Formula> (46)
C11H15N5O5

>  <MolWeight> (46)
297.2673

>  <Cat> (46)
S1213

>  <Name> (46)
Nelarabine

>  <Synonyms> (46)
506U78,Arranon

>  <Target> (46)
DNA/RNA Synthesis

>  <Form> (46)
free base

>  <CAS> (46)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (47)
129

>  <Formula> (47)
C10H11ClFN5O3

>  <MolWeight> (47)
303.6774432

>  <Cat> (47)
S1218

>  <Name> (47)
Clofarabine

>  <Synonyms> (47)
Clolar

>  <Target> (47)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (47)
free base

>  <CAS> (47)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04072414082D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (48)
131

>  <Formula> (48)
C11H17ClN4O4

>  <MolWeight> (48)
304.73008

>  <Cat> (48)
S1222

>  <Name> (48)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (48)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (48)
Topoisomerase

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
149003-01-0

>  <URL> (48)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04072414082D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (49)
132

>  <Formula> (49)
C27H30ClNO11

>  <MolWeight> (49)
579.9802

>  <Cat> (49)
S1223

>  <Name> (49)
Epirubicin (IMI 28) HCl

>  <Synonyms> (49)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (49)
Apoptosis related,Topoisomerase

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04072414082D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  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
    7.4103    3.1328    0.0000 H   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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 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
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  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 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (50)
133

>  <Formula> (50)
C29H32O13

>  <MolWeight> (50)
588.55658

>  <Cat> (50)
S1225

>  <Name> (50)
Etoposide?(VP-16)

>  <Synonyms> (50)
VP-16213,Vepesid,VP-16

>  <Target> (50)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (50)
free base

>  <CAS> (50)
33419-42-0

>  <URL> (50)
http://selleckchem.com/products/Etopophos.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04072414082D

 24 26  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    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  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
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (51)
136

>  <Formula> (51)
C10H13FN5O7P

>  <MolWeight> (51)
365.2116842

>  <Cat> (51)
S1229

>  <Name> (51)
Fludarabine Phosphate

>  <Synonyms> (51)
F-ara-A (NSC 312887) Phosphate

>  <Target> (51)
DNA/RNA Synthesis

>  <Form> (51)
Phosphate

>  <CAS> (51)
75607-67-9

>  <URL> (51)
http://selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/04072414082D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 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 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (52)
137

>  <Formula> (52)
C23H24ClN3O5

>  <MolWeight> (52)
457.90676

>  <Cat> (52)
S1231

>  <Name> (52)
Topotecan (NSC609699) HCl

>  <Synonyms> (52)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (52)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
119413-54-6

>  <URL> (52)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04072414082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  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
M  END
>  <Mol_ID> (53)
140

>  <Formula> (53)
C6H6N6O2

>  <MolWeight> (53)
194.15084

>  <Cat> (53)
S1237

>  <Name> (53)
Temozolomide (CCRG 81045)

>  <Synonyms> (53)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (53)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (53)
free base

>  <CAS> (53)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/04072414082D

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    9.0330    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7655    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (54)
142

>  <Formula> (54)
C23H21N5O3S

>  <MolWeight> (54)
447.50954

>  <Cat> (54)
S1244

>  <Name> (54)
Amuvatinib (MP-470)

>  <Synonyms> (54)
HPK 56

>  <Target> (54)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (54)
free base

>  <CAS> (54)
850879-09-3

>  <URL> (54)
http://selleckchem.com/products/MP-470.html

$$$$
Altretamine.cdx
csChFnd80/04072414082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (55)
159

>  <Formula> (55)
C9H18N6

>  <MolWeight> (55)
210.27942

>  <Cat> (55)
S1278

>  <Name> (55)
Altretamine

>  <Synonyms> (55)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (55)
DNA alkylator

>  <Form> (55)
free base

>  <CAS> (55)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    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
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   12.1328    2.8073    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (56)
166

>  <Formula> (56)
C11H16FN3O3

>  <MolWeight> (56)
257.2614432

>  <Cat> (56)
S1289

>  <Name> (56)
Carmofur

>  <Synonyms> (56)
HCFU

>  <Target> (56)
COVID-19,DNA/RNA Synthesis

>  <Form> (56)
free base

>  <CAS> (56)
61422-45-5

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

$$$$
Hydroxyurea.cdx
csChFnd80/04072414082D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (57)
183

>  <Formula> (57)
CH4N2O2

>  <MolWeight> (57)
76.05466

>  <Cat> (57)
S1896

>  <Name> (57)
Hydroxyurea (NSC-32065)

>  <Synonyms> (57)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (57)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (57)
free base

>  <CAS> (57)
127-07-1

>  <URL> (57)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (58)
186

>  <Formula> (58)
C6H6N2O

>  <MolWeight> (58)
122.12464

>  <Cat> (58)
S1899

>  <Name> (58)
Nicotinamide (NSC 13128)

>  <Synonyms> (58)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (58)
Sirtuin

>  <Form> (58)
free base

>  <CAS> (58)
98-92-0

>  <URL> (58)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (59)
189

>  <Formula> (59)
C6H9N3O3

>  <MolWeight> (59)
171.15396

>  <Cat> (59)
S1907

>  <Name> (59)
Metronidazole

>  <Synonyms> (59)
N/A

>  <Target> (59)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (59)
free base

>  <CAS> (59)
443-48-1

>  <URL> (59)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$

csChFnd80/04072414082D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (60)
194

>  <Formula> (60)
C25H30ClN3

>  <MolWeight> (60)
407.9788

>  <Cat> (60)
S1917

>  <Name> (60)
Crystal Violet

>  <Synonyms> (60)
Gentian Violet

>  <Target> (60)
Dyes

>  <Form> (60)
quaternary-N chloride salt

>  <CAS> (60)
548-62-9

>  <URL> (60)
http://selleckchem.com/products/Crystal-violet.html

$$$$
Floxuridine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  6  1  0  0  0  0
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 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (61)
203

>  <Formula> (61)
C9H11FN2O5

>  <MolWeight> (61)
246.1924432

>  <Cat> (61)
S1299

>  <Name> (61)
Floxuridine (NSC 27640)

>  <Synonyms> (61)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (61)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (61)
free base

>  <CAS> (61)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/04072414082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    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  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (62)
204

>  <Formula> (62)
C8H9FN2O3

>  <MolWeight> (62)
200.1670632

>  <Cat> (62)
S1300

>  <Name> (62)
Tegafur (FT-207)

>  <Synonyms> (62)
NSC 148958,Fluorafur,FT-207

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
free base

>  <CAS> (62)
17902-23-7

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

$$$$
Ifosfamide.cdx
csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (63)
206

>  <Formula> (63)
C7H15Cl2N2O2P

>  <MolWeight> (63)
261.085961

>  <Cat> (63)
S1302

>  <Name> (63)
Ifosfamide (NSC109724)

>  <Synonyms> (63)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (63)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (63)
free base

>  <CAS> (63)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/04072414082D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    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
    3.7563    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (64)
208

>  <Formula> (64)
C5H4N4S

>  <MolWeight> (64)
152.17706

>  <Cat> (64)
S1305

>  <Name> (64)
Mercaptopurine (6-MP)

>  <Synonyms> (64)
6-MP

>  <Target> (64)
DNA/RNA Synthesis

>  <Form> (64)
free base

>  <CAS> (64)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (65)
209

>  <Formula> (65)
C8H15N3O7

>  <MolWeight> (65)
265.2206

>  <Cat> (65)
S1312

>  <Name> (65)
Streptozotocin (STZ)

>  <Synonyms> (65)
NSC-85998, Streptozocin, U 9889,STZ

>  <Target> (65)
Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,DNA alkylator

>  <Form> (65)
free base

>  <CAS> (65)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (66)
212

>  <Formula> (66)
C15H20O2

>  <MolWeight> (66)
232.3181

>  <Cat> (66)
S1319

>  <Name> (66)
Costunolide

>  <Synonyms> (66)
NSC 106404

>  <Target> (66)
Telomerase

>  <Form> (66)
free base

>  <CAS> (66)
553-21-9

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

$$$$
Flupirtine maleate.cdx
csChFnd80/04072414082D

 30 30  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    2.1073    0.0000 C   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 N   0  0  0  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
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 17 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
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (67)
219

>  <Formula> (67)
C19H21FN4O6

>  <MolWeight> (67)
420.3916432

>  <Cat> (67)
S1334

>  <Name> (67)
Flupirtine maleate

>  <Synonyms> (67)
N/A

>  <Target> (67)
DNA/RNA Synthesis

>  <Form> (67)
Maleate

>  <CAS> (67)
75507-68-5

>  <URL> (67)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (68)
220

>  <Formula> (68)
C19H22FN3O4

>  <MolWeight> (68)
375.3940832

>  <Cat> (68)
S1340

>  <Name> (68)
Gatifloxacin

>  <Synonyms> (68)
AM-1155, CG5501, BMS-206584

>  <Target> (68)
Topoisomerase

>  <Form> (68)
free base

>  <CAS> (68)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (69)
221

>  <Formula> (69)
C15H10O5

>  <MolWeight> (69)
270.2369

>  <Cat> (69)
S1342

>  <Name> (69)
Genistein (NPI 031L)

>  <Synonyms> (69)
NPI 031L

>  <Target> (69)
EGFR,Topoisomerase

>  <Form> (69)
free base

>  <CAS> (69)
446-72-0

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

$$$$
EpothiloneB.cdx
csChFnd80/04072414082D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    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
    2.4207    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 O   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
    7.2704    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    1.6674    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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   10.2454    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2706    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (70)
231

>  <Formula> (70)
C27H41NO6S

>  <MolWeight> (70)
507.68254

>  <Cat> (70)
S1364

>  <Name> (70)
Patupilone (Epothilone B)

>  <Synonyms> (70)
EPO906

>  <Target> (70)
Microtubule Associated

>  <Form> (70)
free base

>  <CAS> (70)
152044-54-7

>  <URL> (70)
http://selleckchem.com/products/Epothilone-B.html

$$$$
Amonafide.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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
    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 N   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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  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
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (71)
234

>  <Formula> (71)
C16H17N3O2

>  <MolWeight> (71)
283.32508

>  <Cat> (71)
S1367

>  <Name> (71)
Amonafide

>  <Synonyms> (71)
NSC308847,AS1413

>  <Target> (71)
Topoisomerase

>  <Form> (71)
free base

>  <CAS> (71)
69408-81-7

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

$$$$
resveratrol.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (72)
248

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C14H12O3

>  <MolWeight> (72)
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>  <Name> (72)
Resveratrol (SRT501)

>  <Synonyms> (72)
trans-Resveratrol,SRT501

>  <Target> (72)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (72)
free base

>  <CAS> (72)
501-36-0

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

$$$$
Droxinostat.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (73)
261

>  <Formula> (73)
C11H14ClNO3

>  <MolWeight> (73)
243.68676

>  <Cat> (73)
S1422

>  <Name> (73)
Droxinostat

>  <Synonyms> (73)
NS 41080

>  <Target> (73)
HDAC

>  <Form> (73)
free base

>  <CAS> (73)
99873-43-5

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

$$$$
Repaglinide.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (74)
263

>  <Formula> (74)
C27H36N2O4

>  <MolWeight> (74)
452.58574

>  <Cat> (74)
S1426

>  <Name> (74)
Repaglinide

>  <Synonyms> (74)
AG-EE 623 ZW

>  <Target> (74)
Potassium Channel

>  <Form> (74)
free base

>  <CAS> (74)
135062-02-1

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

$$$$
Thiazovivin.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (75)
281

>  <Formula> (75)
C15H13N5OS

>  <MolWeight> (75)
311.36162

>  <Cat> (75)
S1459

>  <Name> (75)
Thiazovivin

>  <Synonyms> (75)
N/A

>  <Target> (75)
ROCK

>  <Form> (75)
free base

>  <CAS> (75)
1226056-71-8

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (76)
287

>  <Formula> (76)
C21H25ClFN3O4

>  <MolWeight> (76)
437.8923032

>  <Cat> (76)
S1465

>  <Name> (76)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (76)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (76)
Topoisomerase

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
186826-86-8

>  <URL> (76)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
GSK429286A.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (81)
303

>  <Formula> (81)
C14H16ClN3O4S2

>  <MolWeight> (81)
389.87754

>  <Cat> (81)
S1489

>  <Name> (81)
PIK-93

>  <Synonyms> (81)
N/A

>  <Target> (81)
PI4K

>  <Form> (81)
free base

>  <CAS> (81)
593960-11-3

>  <URL> (81)
http://selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/04072414082D

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 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (82)
305

>  <Formula> (82)
C10H12FN5O4

>  <MolWeight> (82)
285.2317832

>  <Cat> (82)
S1491

>  <Name> (82)
Fludarabine (NSC 118218)

>  <Synonyms> (82)
FaraA, Fludarabinum, NSC 118218

>  <Target> (82)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (82)
Free Base

>  <CAS> (82)
21679-14-1

>  <URL> (82)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
SB 939.cdx
csChFnd80/04072414082D

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    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
312

>  <Formula> (83)
C20H30N4O2

>  <MolWeight> (83)
358.4778

>  <Cat> (83)
S1515

>  <Name> (83)
Pracinostat (SB939)

>  <Synonyms> (83)
N/A

>  <Target> (83)
Apoptosis related,HDAC

>  <Form> (83)
free base

>  <CAS> (83)
929016-96-6

>  <URL> (83)
http://selleckchem.com/products/SB939.html

$$$$
XL-765.cdx
csChFnd80/04072414082D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
314

>  <Formula> (84)
C31H29N5O6S

>  <MolWeight> (84)
599.65686

>  <Cat> (84)
S1523

>  <Name> (84)
Voxtalisib (XL765) Analogue

>  <Synonyms> (84)
SAR245409

>  <Target> (84)
mTOR,PI3K

>  <Form> (84)
free base

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

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

$$$$
MK-1775.cdx
csChFnd80/04072414082D

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316

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C27H32N8O2

>  <MolWeight> (85)
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>  <Name> (85)
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AZD1775

>  <Target> (85)
Wee1

>  <Form> (85)
free base

>  <CAS> (85)
955365-80-7

>  <URL> (85)
http://selleckchem.com/products/MK-1775.html

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A-966492.cdx
csChFnd80/04072414082D

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>  <Synonyms> (86)
N/A

>  <Target> (86)
PARP

>  <Form> (86)
free base

>  <CAS> (86)
934162-61-5

>  <URL> (86)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/04072414082D

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>  <Mol_ID> (87)
320

>  <Formula> (87)
C29H32N4O3S

>  <MolWeight> (87)
516.65438

>  <Cat> (87)
S1529

>  <Name> (87)
Hesperadin

>  <Synonyms> (87)
N/A

>  <Target> (87)
Aurora Kinase

>  <Form> (87)
free base

>  <CAS> (87)
422513-13-1

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

$$$$
AZD7762.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (88)
326

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>  <MolWeight> (88)
362.4217632

>  <Cat> (88)
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>  <Name> (88)
AZD7762

>  <Synonyms> (88)
N/A

>  <Target> (88)
Chk

>  <Form> (88)
free base

>  <CAS> (88)
860352-01-8

>  <URL> (88)
http://selleckchem.com/products/AZD7762.html

$$$$
AZD 8055.cdx
csChFnd80/04072414082D

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335

>  <Formula> (89)
C25H31N5O4

>  <MolWeight> (89)
465.54474

>  <Cat> (89)
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>  <Name> (89)
AZD8055

>  <Synonyms> (89)
N/A

>  <Target> (89)
Apoptosis related,Autophagy,mTOR

>  <Form> (89)
free base

>  <CAS> (89)
1009298-09-2

>  <URL> (89)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04072414082D

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 13  5  1  0  0  0  0
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  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (90)
336

>  <Formula> (90)
C13H13ClN2O

>  <MolWeight> (90)
248.70812

>  <Cat> (90)
S1541

>  <Name> (90)
Selisistat (EX 527)

>  <Synonyms> (90)
SEN0014196

>  <Target> (90)
Sirtuin

>  <Form> (90)
free base

>  <CAS> (90)
49843-98-3

>  <URL> (90)
http://selleckchem.com/products/EX-527.html

$$$$
KU-60019.cdx
csChFnd80/04072414082D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 23 24  1  0  0  0  0
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 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 25  1  0  0  0  0
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 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (91)
346

>  <Formula> (91)
C30H33N3O5S

>  <MolWeight> (91)
547.66512

>  <Cat> (91)
S1570

>  <Name> (91)
KU-60019

>  <Synonyms> (91)
N/A

>  <Target> (91)
ATM/ATR

>  <Form> (91)
free base

>  <CAS> (91)
925701-49-1

>  <URL> (91)
http://selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (92)
348

>  <Formula> (92)
C14H18ClN3O2S

>  <MolWeight> (92)
327.82962

>  <Cat> (92)
S1573

>  <Name> (92)
Fasudil (HA-1077) HCl

>  <Synonyms> (92)
AT-877,HA-1077 HCl

>  <Target> (92)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (92)
Hydrochloride

>  <CAS> (92)
105628-07-7

>  <URL> (92)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (93)
367

>  <Formula> (93)
C11H12N4O3S

>  <MolWeight> (93)
280.30298

>  <Cat> (93)
S1618

>  <Name> (93)
Sulfameter

>  <Synonyms> (93)
N/A

>  <Target> (93)
Bacterial

>  <Form> (93)
free base

>  <CAS> (93)
651-06-9

>  <URL> (93)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
Adenosine.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6937    5.1733    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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  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
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 14  7  1  0  0  0  0
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 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (94)
385

>  <Formula> (94)
C10H13N5O4

>  <MolWeight> (94)
267.24132

>  <Cat> (94)
S1647

>  <Name> (94)
Adenosine

>  <Synonyms> (94)
N/A

>  <Target> (94)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (94)
free base

>  <CAS> (94)
58-61-7

>  <URL> (94)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04072414082D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (95)
392

>  <Formula> (95)
C20H28O2

>  <MolWeight> (95)
300.43512

>  <Cat> (95)
S1653

>  <Name> (95)
Tretinoin (NSC 122758)

>  <Synonyms> (95)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (95)
Retinoid Receptor

>  <Form> (95)
free base

>  <CAS> (95)
302-79-4

>  <URL> (95)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (96)
398

>  <Formula> (96)
C4H4FN3O

>  <MolWeight> (96)
129.0924632

>  <Cat> (96)
S1666

>  <Name> (96)
Flucytosine

>  <Synonyms> (96)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (96)
Fungal

>  <Form> (96)
free base

>  <CAS> (96)
2022-85-7

>  <URL> (96)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/04072414082D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (97)
402

>  <Formula> (97)
C16H24N10O4

>  <MolWeight> (97)
420.42636

>  <Cat> (97)
S1673

>  <Name> (97)
Aminophylline

>  <Synonyms> (97)
Phyllocontin

>  <Target> (97)
PDE

>  <Form> (97)
Ethylenediamine

>  <CAS> (97)
317-34-0

>  <URL> (97)
http://selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04072414082D

 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> (98)
406

>  <Formula> (98)
C7H7NO3

>  <MolWeight> (98)
153.13538

>  <Cat> (98)
S1681

>  <Name> (98)
Mesalamine (5-ASA)

>  <Synonyms> (98)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (98)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (98)
free base

>  <CAS> (98)
89-57-6

>  <URL> (98)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04072414082D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (99)
412

>  <Formula> (99)
C6H14O6S2

>  <MolWeight> (99)
246.30176

>  <Cat> (99)
S1692

>  <Name> (99)
Busulfan (NSC-750)

>  <Synonyms> (99)
NSC-750

>  <Target> (99)
Apoptosis related,DNA alkylator

>  <Form> (99)
free base

>  <CAS> (99)
55-98-1

>  <URL> (99)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  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> (100)
413

>  <Formula> (100)
C9H11F2N3O4

>  <MolWeight> (100)
263.1981464

>  <Cat> (100)
S1714

>  <Name> (100)
Gemcitabine (LY-188011)

>  <Synonyms> (100)
LY-188011, NSC 613327

>  <Target> (100)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (100)
Free Base

>  <CAS> (100)
95058-81-4

>  <URL> (100)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/04072414082D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (101)
417

>  <Formula> (101)
C10H12N4O3

>  <MolWeight> (101)
236.22728

>  <Cat> (101)
S1702

>  <Name> (101)
Didanosine

>  <Synonyms> (101)
N/A

>  <Target> (101)
Reverse Transcriptase

>  <Form> (101)
free base

>  <CAS> (101)
69655-05-6

>  <URL> (101)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04072414082D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (102)
418

>  <Formula> (102)
C16H31NaO4

>  <MolWeight> (102)
310.40471

>  <Cat> (102)
S1703

>  <Name> (102)
Divalproex Sodium

>  <Synonyms> (102)
N/A

>  <Target> (102)
HDAC

>  <Form> (102)
Sodium Salt

>  <CAS> (102)
76584-70-8

>  <URL> (102)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   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
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 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
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (103)
425

>  <Formula> (103)
C21H27N5O4S

>  <MolWeight> (103)
445.53518

>  <Cat> (103)
S1715

>  <Name> (103)
Glipizide

>  <Synonyms> (103)
CP-28720,K 4024

>  <Target> (103)
Potassium Channel

>  <Form> (103)
free base

>  <CAS> (103)
29094-61-9

>  <URL> (103)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/04072414082D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (104)
428

>  <Formula> (104)
C9H13N3O3

>  <MolWeight> (104)
211.21782

>  <Cat> (104)
S1719

>  <Name> (104)
Zalcitabine

>  <Synonyms> (104)
NSC 606170, Ro 24-2027/000

>  <Target> (104)
Reverse Transcriptase

>  <Form> (104)
free base

>  <CAS> (104)
7481-89-2

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

$$$$
IMURAN (azathioprine).cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (105)
429

>  <Formula> (105)
C9H7N7O2S

>  <MolWeight> (105)
277.26258

>  <Cat> (105)
S1721

>  <Name> (105)
Azathioprine

>  <Synonyms> (105)
BW 57-322

>  <Target> (105)
Rho

>  <Form> (105)
free base

>  <CAS> (105)
446-86-6

>  <URL> (105)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04072414082D

 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> (106)
432

>  <Formula> (106)
C15H22O3

>  <MolWeight> (106)
250.33338

>  <Cat> (106)
S1729

>  <Name> (106)
Gemfibrozil

>  <Synonyms> (106)
CI-719

>  <Target> (106)
PPAR

>  <Form> (106)
free base

>  <CAS> (106)
25812-30-0

>  <URL> (106)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/04072414082D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (107)
441

>  <Formula> (107)
C15H14N4O

>  <MolWeight> (107)
266.29786

>  <Cat> (107)
S1742

>  <Name> (107)
Nevirapine (NSC 641530)

>  <Synonyms> (107)
NSC 641530,NVP

>  <Target> (107)
Reverse Transcriptase

>  <Form> (107)
free base

>  <CAS> (107)
129618-40-2

>  <URL> (107)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04072414082D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (108)
451

>  <Formula> (108)
C5H5N5S

>  <MolWeight> (108)
167.1917

>  <Cat> (108)
S1774

>  <Name> (108)
Thioguanine (NSC 752)

>  <Synonyms> (108)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (108)
DNA Methyltransferase

>  <Form> (108)
free base

>  <CAS> (108)
154-42-7

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

$$$$
Thiotepa.cdx
csChFnd80/04072414082D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (109)
452

>  <Formula> (109)
C6H12N3PS

>  <MolWeight> (109)
189.218341

>  <Cat> (109)
S1775

>  <Name> (109)
Thiotepa

>  <Synonyms> (109)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (109)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (109)
free base

>  <CAS> (109)
52-24-4

>  <URL> (109)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (110)
454

>  <Formula> (110)
C10H11F3N2O5

>  <MolWeight> (110)
296.1999496

>  <Cat> (110)
S1778

>  <Name> (110)
Trifluridine (NSC 75520)

>  <Synonyms> (110)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (110)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (110)
free base

>  <CAS> (110)
70-00-8

>  <URL> (110)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (111)
455

>  <Formula> (111)
C8H12N4O5

>  <MolWeight> (111)
244.20468

>  <Cat> (111)
S1782

>  <Name> (111)
Azacitidine (5-Azacytidine)

>  <Synonyms> (111)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (111)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (111)
free base

>  <CAS> (111)
320-67-2

>  <URL> (111)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (112)
456

>  <Formula> (112)
C10H13N5O4

>  <MolWeight> (112)
267.24132

>  <Cat> (112)
S1784

>  <Name> (112)
Vidarabine

>  <Synonyms> (112)
N/A

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
free base

>  <CAS> (112)
5536-17-4

>  <URL> (112)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04072414082D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (113)
457

>  <Formula> (113)
C32H32O13S

>  <MolWeight> (113)
656.65368

>  <Cat> (113)
S1787

>  <Name> (113)
Teniposide

>  <Synonyms> (113)
NSC 122819, VM-26

>  <Target> (113)
Topoisomerase

>  <Form> (113)
free base

>  <CAS> (113)
29767-20-2

>  <URL> (113)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04072414082D

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    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (114)
458

>  <Formula> (114)
C43H51N3O11

>  <MolWeight> (114)
785.87854

>  <Cat> (114)
S1790

>  <Name> (114)
Rifaximin

>  <Synonyms> (114)
N/A

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
free base

>  <CAS> (114)
80621-81-4

>  <URL> (114)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04072414082D

 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> (115)
461

>  <Formula> (115)
C20H21ClO4

>  <MolWeight> (115)
360.83134

>  <Cat> (115)
S1794

>  <Name> (115)
Fenofibrate (NSC-281319)

>  <Synonyms> (115)
NSC-281319

>  <Target> (115)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (115)
free base

>  <CAS> (115)
49562-28-9

>  <URL> (115)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
Acyclovir.cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (116)
465

>  <Formula> (116)
C8H11N5O3

>  <MolWeight> (116)
225.20464

>  <Cat> (116)
S1807

>  <Name> (116)
Aciclovir (BW 248U)

>  <Synonyms> (116)
Acyclovir, Acycloguanosine, Zovirax, ACV, NSC 645011,BW 248U

>  <Target> (116)
Antiviral,Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (116)
free base

>  <CAS> (116)
59277-89-3

>  <URL> (116)
http://selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
CEENU (lomustine).cdx
csChFnd80/04072414082D

 15 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
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (117)
472

>  <Formula> (117)
C9H16ClN3O2

>  <MolWeight> (117)
233.69524

>  <Cat> (117)
S1840

>  <Name> (117)
Lomustine

>  <Synonyms> (117)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (117)
DNA/RNA Synthesis

>  <Form> (117)
free base

>  <CAS> (117)
13010-47-4

>  <URL> (117)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Daidzein.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    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
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (118)
476

>  <Formula> (118)
C15H10O4

>  <MolWeight> (118)
254.2375

>  <Cat> (118)
S1849

>  <Name> (118)
Daidzein

>  <Synonyms> (118)
N/A

>  <Target> (118)
PPAR

>  <Form> (118)
free base

>  <CAS> (118)
486-66-8

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

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    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
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  6 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
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (119)
479

>  <Formula> (119)
C18H20FN3O4

>  <MolWeight> (119)
361.3675032

>  <Cat> (119)
S1940

>  <Name> (119)
Levofloxacin

>  <Synonyms> (119)
Fluoroquinolone

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Free Base

>  <CAS> (119)
100986-85-4

>  <URL> (119)
http://selleckchem.com/products/levofloxacin-levaquin.html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04072414082D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (120)
481

>  <Formula> (120)
C11H8O2

>  <MolWeight> (120)
172.18002

>  <Cat> (120)
S1949

>  <Name> (120)
Menadione (NSC 4170)

>  <Synonyms> (120)
Vitamin K3,NSC 4170

>  <Target> (120)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (120)
free base

>  <CAS> (120)
58-27-5

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

$$$$
Methoxsalen.cdx
csChFnd80/04072414082D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (121)
483

>  <Formula> (121)
C12H8O4

>  <MolWeight> (121)
216.18952

>  <Cat> (121)
S1952

>  <Name> (121)
Methoxsalen

>  <Synonyms> (121)
Xanthotoxin, NCI-C55903

>  <Target> (121)
P450 (e.g. CYP17)

>  <Form> (121)
free base

>  <CAS> (121)
298-81-7

>  <URL> (121)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
pyrimethamine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (122)
495

>  <Formula> (122)
C12H13ClN4

>  <MolWeight> (122)
248.71142

>  <Cat> (122)
S2006

>  <Name> (122)
Pyrimethamine

>  <Synonyms> (122)
RP 4753

>  <Target> (122)
DHFR

>  <Form> (122)
free base

>  <CAS> (122)
58-14-0

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/04072414082D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3800   15.0691    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
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
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 17 18  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
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 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (123)
513

>  <Formula> (123)
C42H65NO16

>  <MolWeight> (123)
839.9626

>  <Cat> (123)
S2376

>  <Name> (123)
Ammonium Glycyrrhizinate

>  <Synonyms> (123)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (123)
Dehydrogenase,High-mobility Group

>  <Form> (123)
Glycyrrhizic acid salt

>  <CAS> (123)
1407-03-0

>  <URL> (123)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04072414082D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 15 18  1  0  0  0  0
 18 19  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> (124)
532

>  <Formula> (124)
C19H21ClN2O3S

>  <MolWeight> (124)
392.89964

>  <Cat> (124)
S2046

>  <Name> (124)
Pioglitazone HCl

>  <Synonyms> (124)
AD-4833, U-72107E

>  <Target> (124)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
112529-15-4

>  <URL> (124)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/04072414082D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (125)
535

>  <Formula> (125)
C13H21ClN6O4

>  <MolWeight> (125)
360.79664

>  <Cat> (125)
S1876

>  <Name> (125)
Valaciclovir HCl

>  <Synonyms> (125)
N/A

>  <Target> (125)
CMV

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
124832-27-5

>  <URL> (125)
http://selleckchem.com/products/valaciclovir-hcl.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    0.0024    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (126)
541

>  <Formula> (126)
C15H17FN4O3

>  <MolWeight> (126)
320.3188832

>  <Cat> (126)
S1756

>  <Name> (126)
Enoxacin

>  <Synonyms> (126)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (126)
Topoisomerase

>  <Form> (126)
free base

>  <CAS> (126)
74011-58-8

>  <URL> (126)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    7.3715    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9005    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
546

>  <Formula> (127)
C20H20N4O3

>  <MolWeight> (127)
364.3978

>  <Cat> (127)
S1159

>  <Name> (127)
Ganetespib (STA-9090)

>  <Synonyms> (127)
N/A

>  <Target> (127)
Apoptosis related,HSP (HSP90)

>  <Form> (127)
free base

>  <CAS> (127)
888216-25-9

>  <URL> (127)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/04072414082D

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 16  7  1  0  0  0  0
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M  END
>  <Mol_ID> (128)
555

>  <Formula> (128)
C18H24FN3O6S

>  <MolWeight> (128)
429.4630632

>  <Cat> (128)
S1855

>  <Name> (128)
Pefloxacin Mesylate

>  <Synonyms> (128)
Pefloxacinium mesylate

>  <Target> (128)
Bacterial

>  <Form> (128)
Mesylate

>  <CAS> (128)
70458-95-6

>  <URL> (128)
http://selleckchem.com/products/pefloxacin-mesylate.html

$$$$
PCI-34051.cdx
csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
563

>  <Formula> (129)
C17H16N2O3

>  <MolWeight> (129)
296.32054

>  <Cat> (129)
S2012

>  <Name> (129)
PCI-34051

>  <Synonyms> (129)
N/A

>  <Target> (129)
Apoptosis related,HDAC

>  <Form> (129)
free base

>  <CAS> (129)
950762-95-5

>  <URL> (129)
http://selleckchem.com/products/pci-34051.html

$$$$
CUDC-907.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (130)
568

>  <Formula> (130)
C23H24N8O4S

>  <MolWeight> (130)
508.55286

>  <Cat> (130)
S2759

>  <Name> (130)
Fimepinostat (CUDC-907)

>  <Synonyms> (130)
N/A

>  <Target> (130)
Apoptosis related,HDAC,PI3K

>  <Form> (130)
free base

>  <CAS> (130)
1339928-25-4

>  <URL> (130)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
Nocodazole.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (131)
575

>  <Formula> (131)
C14H11N3O3S

>  <MolWeight> (131)
301.32044

>  <Cat> (131)
S2775

>  <Name> (131)
Nocodazole (R17934)

>  <Synonyms> (131)
Oncodazole, NSC238159

>  <Target> (131)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (131)
free base

>  <CAS> (131)
31430-18-9

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

$$$$
M344.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (132)
579

>  <Formula> (132)
C16H25N3O3

>  <MolWeight> (132)
307.388

>  <Cat> (132)
S2779

>  <Name> (132)
M344

>  <Synonyms> (132)
N/A

>  <Target> (132)
HDAC

>  <Form> (132)
free base

>  <CAS> (132)
251456-60-7

>  <URL> (132)
http://selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/04072414082D

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>  <Mol_ID> (133)
580

>  <Formula> (133)
C14H12O3S2

>  <MolWeight> (133)
292.37328

>  <Cat> (133)
S2781

>  <Name> (133)
RITA (NSC 652287)

>  <Synonyms> (133)
N/A

>  <Target> (133)
E3 Ligase ,p53

>  <Form> (133)
free base

>  <CAS> (133)
213261-59-7

>  <URL> (133)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
Cabazitaxel.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (134)
591

>  <Formula> (134)
C45H57NO14

>  <MolWeight> (134)
835.93238

>  <Cat> (134)
S3022

>  <Name> (134)
Cabazitaxel (XRP6258)

>  <Synonyms> (134)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (134)
Autophagy,Microtubule Associated

>  <Form> (134)
free base

>  <CAS> (134)
183133-96-2

>  <URL> (134)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (135)
592

>  <Formula> (135)
C12H17NO3

>  <MolWeight> (135)
223.26828

>  <Cat> (135)
S3023

>  <Name> (135)
Bufexamac

>  <Synonyms> (135)
Bufexamic acid

>  <Target> (135)
COX,IFN

>  <Form> (135)
free base

>  <CAS> (135)
2438-72-4

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

$$$$
Sirtinol.cdx
csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (136)
601

>  <Formula> (136)
C26H22N2O2

>  <MolWeight> (136)
394.46508

>  <Cat> (136)
S2804

>  <Name> (136)
Sirtinol

>  <Synonyms> (136)
N/A

>  <Target> (136)
Sirtuin

>  <Form> (136)
free base

>  <CAS> (136)
410536-97-9

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

$$$$
Torin 2.cdx
csChFnd80/04072414082D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  2  0  0  0  0
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  1 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
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  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
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 16 21  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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 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (137)
611

>  <Formula> (137)
C24H15F3N4O

>  <MolWeight> (137)
432.3973096

>  <Cat> (137)
S2817

>  <Name> (137)
Torin 2

>  <Synonyms> (137)
N/A

>  <Target> (137)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (137)
free base

>  <CAS> (137)
1223001-51-1

>  <URL> (137)
http://selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (138)
615

>  <Formula> (138)
C15H15N3O2

>  <MolWeight> (138)
269.2985

>  <Cat> (138)
S2818

>  <Name> (138)
Tacedinaline (CI994)

>  <Synonyms> (138)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (138)
HDAC

>  <Form> (138)
free base

>  <CAS> (138)
112522-64-2

>  <URL> (138)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04072414082D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
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 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (139)
617

>  <Formula> (139)
C27H30ClNO10

>  <MolWeight> (139)
563.9808

>  <Cat> (139)
S3035

>  <Name> (139)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (139)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (139)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (139)
Hydrochloride

>  <CAS> (139)
23541-50-6

>  <URL> (139)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (140)
619

>  <Formula> (140)
C15H10O7

>  <MolWeight> (140)
302.2357

>  <Cat> (140)
S2391

>  <Name> (140)
Quercetin (NSC 9221)

>  <Synonyms> (140)
Sophoretin, C.I. 75720

>  <Target> (140)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (140)
Free Base

>  <CAS> (140)
117-39-5

>  <URL> (140)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 14  1  6  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
M  END
>  <Mol_ID> (141)
622

>  <Formula> (141)
C15H12O5

>  <MolWeight> (141)
272.25278

>  <Cat> (141)
S2394

>  <Name> (141)
Naringenin

>  <Synonyms> (141)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

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

>  <Form> (141)
free base

>  <CAS> (141)
480-41-1

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

$$$$

csChFnd80/04072414082D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -9.7124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (142)
651

>  <Formula> (142)
C24H30ClN3O5

>  <MolWeight> (142)
475.9651

>  <Cat> (142)
S2170

>  <Name> (142)
Givinostat (ITF2357)

>  <Synonyms> (142)
N/A

>  <Target> (142)
HDAC

>  <Form> (142)
Chloride

>  <CAS> (142)
732302-99-7

>  <URL> (142)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04072414082D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (143)
653

>  <Formula> (143)
C7H17Cl2N2O3P

>  <MolWeight> (143)
279.101241

>  <Cat> (143)
S2057

>  <Name> (143)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (143)
Cytoxan Monohydrate

>  <Target> (143)
DNA alkylator

>  <Form> (143)
Monohydrate

>  <CAS> (143)
6055-19-2

>  <URL> (143)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04072414082D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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 13  7  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (144)
654

>  <Formula> (144)
C19H20N4O

>  <MolWeight> (144)
320.3883

>  <Cat> (144)
S2178

>  <Name> (144)
AG-14361

>  <Synonyms> (144)
N/A

>  <Target> (144)
PARP

>  <Form> (144)
free base

>  <CAS> (144)
328543-09-5

>  <URL> (144)
http://selleckchem.com/products/AG14361.html

$$$$
SB743921.cdx
csChFnd80/04072414082D

 38 40  0  0  0  0  0  0  0  0999 V2000
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C31H34Cl2N2O3

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S2182

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SB743921 HCl

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N/A

>  <Target> (145)
Kinesin

>  <Form> (145)
Hydrochloride

>  <CAS> (145)
940929-33-9

>  <URL> (145)
http://selleckchem.com/products/SB-743921.html

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666

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C27H28F3N5O2S

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S2193

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GSK461364

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GSK461364A

>  <Target> (146)
PLK

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free base

>  <CAS> (146)
929095-18-1

>  <URL> (146)
http://selleckchem.com/products/GSK461364.html

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CYT997.cdx
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668

>  <Formula> (147)
C24H30N6O2

>  <MolWeight> (147)
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Lexibulin (CYT997)

>  <Synonyms> (147)
SRI-32007

>  <Target> (147)
Microtubule Associated

>  <Form> (147)
free base

>  <CAS> (147)
917111-44-5

>  <URL> (147)
http://selleckchem.com/products/CYT997.html

$$$$
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   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (148)
678

>  <Formula> (148)
C33H45ClN4O9

>  <MolWeight> (148)
677.1848

>  <Cat> (148)
S2217

>  <Name> (148)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (148)
CPT-11 HCl Trihydrate

>  <Target> (148)
Topoisomerase

>  <Form> (148)
HCl & trihydrat

>  <CAS> (148)
136572-09-3

>  <URL> (148)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04072414082D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   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 N   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   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
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   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
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (149)
679

>  <Formula> (149)
C16H16N6O

>  <MolWeight> (149)
308.33784

>  <Cat> (149)
S2218

>  <Name> (149)
Torkinib (PP242)

>  <Synonyms> (149)
N/A

>  <Target> (149)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (149)
free base

>  <CAS> (149)
1092351-67-1

>  <URL> (149)
http://selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04072414082D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (150)
682

>  <Formula> (150)
C22H18O11

>  <MolWeight> (150)
458.37172

>  <Cat> (150)
S2250

>  <Name> (150)
(-)-Epigallocatechin Gallate

>  <Synonyms> (150)
EGCG

>  <Target> (150)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (150)
free base

>  <CAS> (150)
989-51-5

>  <URL> (150)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04072414082D

 26 29  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 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   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
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (151)
699

>  <Formula> (151)
C20H18ClNO4

>  <MolWeight> (151)
371.81422

>  <Cat> (151)
S2271

>  <Name> (151)
Berberine chloride (NSC 646666)

>  <Synonyms> (151)
Natural Yellow 18 chloride

>  <Target> (151)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (151)
chloride

>  <CAS> (151)
633-65-8

>  <URL> (151)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    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
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  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  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (152)
711

>  <Formula> (152)
C15H10O5

>  <MolWeight> (152)
270.2369

>  <Cat> (152)
S2295

>  <Name> (152)
Emodin

>  <Synonyms> (152)
N/A

>  <Target> (152)
Dehydrogenase

>  <Form> (152)
free base

>  <CAS> (152)
518-82-1

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04072414082D

 27 31  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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (153)
713

>  <Formula> (153)
C20H16N2O5

>  <MolWeight> (153)
364.35144

>  <Cat> (153)
S2423

>  <Name> (153)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (153)
10-HCPT

>  <Target> (153)
Topoisomerase

>  <Form> (153)
free base

>  <CAS> (153)
19685-09-7

>  <URL> (153)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (154)
714

>  <Formula> (154)
C15H10O6

>  <MolWeight> (154)
286.2363

>  <Cat> (154)
S2298

>  <Name> (154)
Fisetin

>  <Synonyms> (154)
N/A

>  <Target> (154)
Sirtuin

>  <Form> (154)
free base

>  <CAS> (154)
528-48-3

>  <URL> (154)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04072414082D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 18  1  0  0  0  0
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 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 23 34  1  0  0  0  0
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 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 46 47  1  1  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
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 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (155)
717

>  <Formula> (155)
C42H62O16

>  <MolWeight> (155)
822.93208

>  <Cat> (155)
S2302

>  <Name> (155)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (155)
N/A

>  <Target> (155)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (155)
free base

>  <CAS> (155)
1405-86-3

>  <URL> (155)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Honokiol.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (156)
724

>  <Formula> (156)
C18H18O2

>  <MolWeight> (156)
266.33432

>  <Cat> (156)
S2310

>  <Name> (156)
Honokiol (NSC 293100)

>  <Synonyms> (156)
N/A

>  <Target> (156)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (156)
free base

>  <CAS> (156)
35354-74-6

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

$$$$
Icariin.cdx
csChFnd80/04072414082D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
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 14  9  2  0  0  0  0
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 15 16  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 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 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (157)
726

>  <Formula> (157)
C33H40O15

>  <MolWeight> (157)
676.6617

>  <Cat> (157)
S2312

>  <Name> (157)
Icariin

>  <Synonyms> (157)
N/A

>  <Target> (157)
PDE

>  <Form> (157)
free base

>  <CAS> (157)
489-32-7

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

$$$$
Magnolol.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (158)
733

>  <Formula> (158)
C18H18O2

>  <MolWeight> (158)
266.33432

>  <Cat> (158)
S2321

>  <Name> (158)
Magnolol

>  <Synonyms> (158)
NSC 293099

>  <Target> (158)
Fungal,NF-¦ÊB

>  <Form> (158)
free base

>  <CAS> (158)
528-43-8

>  <URL> (158)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Nalidixic acid.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (159)
738

>  <Formula> (159)
C12H12N2O3

>  <MolWeight> (159)
232.23528

>  <Cat> (159)
S2328

>  <Name> (159)
Nalidixic acid

>  <Synonyms> (159)
NSC-82174

>  <Target> (159)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (159)
free base

>  <CAS> (159)
389-08-2

>  <URL> (159)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
OROTIC ACID.cdx
csChFnd80/04072414082D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (160)
744

>  <Formula> (160)
C5H4N2O4

>  <MolWeight> (160)
156.09626

>  <Cat> (160)
S2336

>  <Name> (160)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (160)
N/A

>  <Target> (160)
Others

>  <Form> (160)
free base

>  <CAS> (160)
65-86-1

>  <URL> (160)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Parthenolide.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (161)
748

>  <Formula> (161)
C15H20O3

>  <MolWeight> (161)
248.3175

>  <Cat> (161)
S2341

>  <Name> (161)
(-)-Parthenolide

>  <Synonyms> (161)
N/A

>  <Target> (161)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (161)
free base

>  <CAS> (161)
20554-84-1

>  <URL> (161)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04072414082D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (162)
753

>  <Formula> (162)
C15H14O9

>  <MolWeight> (162)
338.26626

>  <Cat> (162)
S2347

>  <Name> (162)
Quercetin Dihydrate

>  <Synonyms> (162)
Sophoretin

>  <Target> (162)
PI3K,Sirtuin

>  <Form> (162)
Dihydrate

>  <CAS> (162)
6151-25-3

>  <URL> (162)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/04072414082D

 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
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (163)
758

>  <Formula> (163)
C15H12O8

>  <MolWeight> (163)
320.25098

>  <Cat> (163)
S2399

>  <Name> (163)
Dihydromyricetin

>  <Synonyms> (163)
Ampeloptin

>  <Target> (163)
GABA Receptor,ROS

>  <Form> (163)
free base

>  <CAS> (163)
27200-12-0

>  <URL> (163)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Famciclovir.cdx
csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (164)
776

>  <Formula> (164)
C14H19N5O4

>  <MolWeight> (164)
321.33176

>  <Cat> (164)
S2467

>  <Name> (164)
Famciclovir

>  <Synonyms> (164)
BRL-42810

>  <Target> (164)
Antiviral

>  <Form> (164)
free base

>  <CAS> (164)
104227-87-4

>  <URL> (164)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
TAK-901.cdx
csChFnd80/04072414082D

 36 40  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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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
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 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
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M  END
>  <Mol_ID> (165)
786

>  <Formula> (165)
C28H32N4O3S

>  <MolWeight> (165)
504.64368

>  <Cat> (165)
S2718

>  <Name> (165)
TAK-901

>  <Synonyms> (165)
N/A

>  <Target> (165)
Aurora Kinase

>  <Form> (165)
free base

>  <CAS> (165)
934541-31-8

>  <URL> (165)
http://selleckchem.com/products/tak-901.html

$$$$

csChFnd80/04072414082D

 34 34  0  0  0  0  0  0  0  0999 V2000
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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
  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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (166)
792

>  <Formula> (166)
C22H30Cl2N4O6

>  <MolWeight> (166)
517.4028

>  <Cat> (166)
S2485

>  <Name> (166)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (166)
NSC-301739 2HCl

>  <Target> (166)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (166)
Dihydrochloride

>  <CAS> (166)
70476-82-3

>  <URL> (166)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Moroxydine HCl.cdx
csChFnd80/04072414082D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (167)
793

>  <Formula> (167)
C6H14ClN5O

>  <MolWeight> (167)
207.66126

>  <Cat> (167)
S2486

>  <Name> (167)
Moroxydine HCl

>  <Synonyms> (167)
ABOB hydrochloride

>  <Target> (167)
Antiviral

>  <Form> (167)
Hydrochloride

>  <CAS> (167)
3160-91-6

>  <URL> (167)
http://selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
nateglinide.cdx
csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (168)
795

>  <Formula> (168)
C19H27NO3

>  <MolWeight> (168)
317.42258

>  <Cat> (168)
S2489

>  <Name> (168)
Nateglinide

>  <Synonyms> (168)
Starlix,A-4166,SDZ DJN 608

>  <Target> (168)
Potassium Channel

>  <Form> (168)
free base

>  <CAS> (168)
105816-04-4

>  <URL> (168)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/04072414082D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (169)
797

>  <Formula> (169)
C31H35N2NaO11

>  <MolWeight> (169)
634.60617

>  <Cat> (169)
S2492

>  <Name> (169)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (169)
Albamycin,Cathomycin,NSC 2382

>  <Target> (169)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (169)
Sodium Salt

>  <CAS> (169)
1476-53-5

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

$$$$
Ribavirin.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (170)
805

>  <Formula> (170)
C8H12N4O5

>  <MolWeight> (170)
244.20468

>  <Cat> (170)
S2504

>  <Name> (170)
Ribavirin (ICN-1229)

>  <Synonyms> (170)
NSC-163039, RTCA, Tribavirin

>  <Target> (170)
Antiviral

>  <Form> (170)
free base

>  <CAS> (170)
36791-04-5

>  <URL> (170)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04072414082D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (171)
806

>  <Formula> (171)
C22H23N3O7S

>  <MolWeight> (171)
473.49892

>  <Cat> (171)
S2505

>  <Name> (171)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (171)
BRL-49653C

>  <Target> (171)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (171)
Maleate

>  <CAS> (171)
155141-29-0

>  <URL> (171)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Sulfadoxine.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (172)
810

>  <Formula> (172)
C12H14N4O4S

>  <MolWeight> (172)
310.32896

>  <Cat> (172)
S2511

>  <Name> (172)
Sulfadoxine

>  <Synonyms> (172)
Sulphadoxine

>  <Target> (172)
Anti-infection

>  <Form> (172)
free base

>  <CAS> (172)
2447-57-6

>  <URL> (172)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
BI 6727.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (173)
833

>  <Formula> (173)
C34H50N8O3

>  <MolWeight> (173)
618.8126

>  <Cat> (173)
S2235

>  <Name> (173)
Volasertib (BI 6727)

>  <Synonyms> (173)
N/A

>  <Target> (173)
Apoptosis related,PLK

>  <Form> (173)
free base

>  <CAS> (173)
755038-65-4

>  <URL> (173)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
AZD5438.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (174)
842

>  <Formula> (174)
C18H21N5O2S

>  <MolWeight> (174)
371.45664

>  <Cat> (174)
S2621

>  <Name> (174)
AZD5438

>  <Synonyms> (174)
N/A

>  <Target> (174)
CDK

>  <Form> (174)
free base

>  <CAS> (174)
602306-29-6

>  <URL> (174)
http://selleckchem.com/products/AZD5438.html

$$$$
OSI-027.cdx
csChFnd80/04072414082D

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    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (175)
845

>  <Formula> (175)
C21H22N6O3

>  <MolWeight> (175)
406.43778

>  <Cat> (175)
S2624

>  <Name> (175)
OSI-027

>  <Synonyms> (175)
ASP4786, CERC 006, AEVI-006

>  <Target> (175)
Autophagy,mTOR

>  <Form> (175)
free base

>  <CAS> (175)
936890-98-1

>  <URL> (175)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04072414082D

 24 28  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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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (176)
846

>  <Formula> (176)
C17H17N7

>  <MolWeight> (176)
319.36378

>  <Cat> (176)
S2622

>  <Name> (176)
PP121

>  <Synonyms> (176)
N/A

>  <Target> (176)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (176)
free base

>  <CAS> (176)
1092788-83-4

>  <URL> (176)
http://selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/04072414082D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (177)
848

>  <Formula> (177)
C19H18BrN3O

>  <MolWeight> (177)
384.26972

>  <Cat> (177)
S2243

>  <Name> (177)
Degrasyn (WP1130)

>  <Synonyms> (177)
N/A

>  <Target> (177)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (177)
free base

>  <CAS> (177)
856243-80-6

>  <URL> (177)
http://selleckchem.com/products/WP1130.html

$$$$
Rosiglitazone.cdx
csChFnd80/04072414082D

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  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
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 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
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 15 16  1  0  0  0  0
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 17 11  1  0  0  0  0
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M  END
>  <Mol_ID> (178)
854

>  <Formula> (178)
C18H19N3O3S

>  <MolWeight> (178)
357.42676

>  <Cat> (178)
S2556

>  <Name> (178)
Rosiglitazone (BRL 49653)

>  <Synonyms> (178)
BRL 49653

>  <Target> (178)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (178)
Free Base

>  <CAS> (178)
122320-73-4

>  <URL> (178)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
CX-4945.cdx
csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (179)
856

>  <Formula> (179)
C19H12ClN3O2

>  <MolWeight> (179)
349.77048

>  <Cat> (179)
S2248

>  <Name> (179)
Silmitasertib (CX-4945)

>  <Synonyms> (179)
N/A

>  <Target> (179)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (179)
free base

>  <CAS> (179)
1009820-21-6

>  <URL> (179)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
CHIR124.cdx
csChFnd80/04072414082D

 30 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (180)
872

>  <Formula> (180)
C23H22ClN5O

>  <MolWeight> (180)
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>  <Cat> (180)
S2683

>  <Name> (180)
CHIR-124

>  <Synonyms> (180)
N/A

>  <Target> (180)
Chk

>  <Form> (180)
free base

>  <CAS> (180)
405168-58-3

>  <URL> (180)
http://selleckchem.com/products/chir-124.html

$$$$
Curcumin.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (181)
894

>  <Formula> (181)
C21H20O6

>  <MolWeight> (181)
368.3799

>  <Cat> (181)
S1848

>  <Name> (181)
Curcumin

>  <Synonyms> (181)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (181)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (181)
free base

>  <CAS> (181)
458-37-7

>  <URL> (181)
http://selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (182)
896

>  <Formula> (182)
C18H22BrN5O3

>  <MolWeight> (182)
436.30298

>  <Cat> (182)
S2626

>  <Name> (182)
Rabusertib (LY2603618)

>  <Synonyms> (182)
IC-83

>  <Target> (182)
Apoptosis related,Autophagy,Chk

>  <Form> (182)
free base

>  <CAS> (182)
911222-45-2

>  <URL> (182)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Ciprofibrate.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (183)
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>  <Formula> (183)
C13H14Cl2O3

>  <MolWeight> (183)
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>  <Cat> (183)
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>  <Name> (183)
Ciprofibrate

>  <Synonyms> (183)
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>  <Target> (183)
PPAR

>  <Form> (183)
free base

>  <CAS> (183)
52214-84-3

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

$$$$
AZ3146.cdx
csChFnd80/04072414082D

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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (184)
919

>  <Formula> (184)
C24H32N6O3

>  <MolWeight> (184)
452.54928

>  <Cat> (184)
S2731

>  <Name> (184)
AZ 3146

>  <Synonyms> (184)
N/A

>  <Target> (184)
MPS1

>  <Form> (184)
free base

>  <CAS> (184)
1124329-14-1

>  <URL> (184)
http://selleckchem.com/products/az-3146.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (185)
929

>  <Formula> (185)
C21H21Cl2NO5

>  <MolWeight> (185)
438.30114

>  <Cat> (185)
S2679

>  <Name> (185)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (185)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (185)
Autophagy,CDK,HIV

>  <Form> (185)
Hydrochloride

>  <CAS> (185)
131740-09-5

>  <URL> (185)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
SCH727965.cdx
csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (186)
935

>  <Formula> (186)
C21H28N6O2

>  <MolWeight> (186)
396.48602

>  <Cat> (186)
S2768

>  <Name> (186)
Dinaciclib (SCH727965)

>  <Synonyms> (186)
PS-095760

>  <Target> (186)
Caspase,CDK

>  <Form> (186)
free base

>  <CAS> (186)
779353-01-4

>  <URL> (186)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/04072414082D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   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
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    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
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (187)
936

>  <Formula> (187)
C22H21ClFN3O3S

>  <MolWeight> (187)
461.9368432

>  <Cat> (187)
S2770

>  <Name> (187)
MK-5108 (VX-689)

>  <Synonyms> (187)
N/A

>  <Target> (187)
Aurora Kinase,Autophagy

>  <Form> (187)
free base

>  <CAS> (187)
1010085-13-8

>  <URL> (187)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    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
    1.2082    2.0927    0.0000 N   0  0  0  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
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    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (188)
943

>  <Formula> (188)
C20H22ClN3O2

>  <MolWeight> (188)
371.86058

>  <Cat> (188)
S2627

>  <Name> (188)
Tubastatin A HCl

>  <Synonyms> (188)
TSA HCl

>  <Target> (188)
HDAC

>  <Form> (188)
Hydrochloride

>  <CAS> (188)
1310693-92-5

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

$$$$
Adenine hydrochloride.cdx
csChFnd80/04072414082D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (189)
946

>  <Formula> (189)
C5H6ClN5

>  <MolWeight> (189)
171.58764

>  <Cat> (189)
S1983

>  <Name> (189)
Adenine HCl

>  <Synonyms> (189)
6-Aminopurine hydrochloride

>  <Target> (189)
DNA/RNA Synthesis

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
2922-28-3

>  <URL> (189)
http://selleckchem.com/products/adenine-hydrochloride.html

$$$$
Ganciclovir.cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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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
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  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (190)
965

>  <Formula> (190)
C9H13N5O4

>  <MolWeight> (190)
255.23062

>  <Cat> (190)
S1878

>  <Name> (190)
Ganciclovir (BW 759)

>  <Synonyms> (190)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (190)
CMV

>  <Form> (190)
free base

>  <CAS> (190)
82410-32-0

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

$$$$
Uridine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (191)
968

>  <Formula> (191)
C9H12N2O6

>  <MolWeight> (191)
244.20138

>  <Cat> (191)
S2029

>  <Name> (191)
Uridine

>  <Synonyms> (191)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (191)
DNA/RNA Synthesis

>  <Form> (191)
free base

>  <CAS> (191)
58-96-8

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

$$$$
Pioglitazone.cdx
csChFnd80/04072414082D

 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
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (192)
980

>  <Formula> (192)
C19H20N2O3S

>  <MolWeight> (192)
356.4387

>  <Cat> (192)
S2590

>  <Name> (192)
Pioglitazone (AD-4833)

>  <Synonyms> (192)
U 72107

>  <Target> (192)
PPAR

>  <Form> (192)
Free Base

>  <CAS> (192)
111025-46-8

>  <URL> (192)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Zidovudine.cdx
csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (193)
985

>  <Formula> (193)
C10H13N5O4

>  <MolWeight> (193)
267.24132

>  <Cat> (193)
S2579

>  <Name> (193)
Zidovudine

>  <Synonyms> (193)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (193)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (193)
free base

>  <CAS> (193)
30516-87-1

>  <URL> (193)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Cephalomannine.cdx
csChFnd80/04072414082D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
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 15 17  2  0  0  0  0
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 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
 28 37  1  1  0  0  0
 31 38  1  1  0  0  0
 32 39  1  1  0  0  0
 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
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 52 53  1  0  0  0  0
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 53 55  2  0  0  0  0
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 56 57  2  0  0  0  0
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 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (194)
987

>  <Formula> (194)
C45H53NO14

>  <MolWeight> (194)
831.90062

>  <Cat> (194)
S2408

>  <Name> (194)
Cephalomannine

>  <Synonyms> (194)
Baccatin III

>  <Target> (194)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (194)
free base

>  <CAS> (194)
71610-00-9

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

$$$$
Cytidine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
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 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (195)
1000

>  <Formula> (195)
C9H13N3O5

>  <MolWeight> (195)
243.21662

>  <Cat> (195)
S2053

>  <Name> (195)
Cytidine

>  <Synonyms> (195)
N/A

>  <Target> (195)
Nucleoside Analog/Antimetabolite

>  <Form> (195)
free base

>  <CAS> (195)
65-46-3

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

$$$$
Doxifluridine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (196)
1001

>  <Formula> (196)
C9H11FN2O5

>  <MolWeight> (196)
246.1924432

>  <Cat> (196)
S2045

>  <Name> (196)
Doxifluridine

>  <Synonyms> (196)
5'-DFUR, AMC 0101

>  <Target> (196)
Phosphorylase

>  <Form> (196)
free base

>  <CAS> (196)
3094-09-5

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

$$$$
Dacarbazine.cdx
csChFnd80/04072414082D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  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
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (197)
1011

>  <Formula> (197)
C6H10N6O

>  <MolWeight> (197)
182.1832

>  <Cat> (197)
S1221

>  <Name> (197)
Dacarbazine (NSC-45388)

>  <Synonyms> (197)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (197)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (197)
free base

>  <CAS> (197)
4342-03-4

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

$$$$
Entecavir hydrate.cdx
csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (198)
1012

>  <Formula> (198)
C12H17N5O4

>  <MolWeight> (198)
295.29448

>  <Cat> (198)
S1252

>  <Name> (198)
Entecavir Hydrate

>  <Synonyms> (198)
ETV, Baraclude,BMS200475 Hydrate,SQ34676 Hydrate

>  <Target> (198)
Reverse Transcriptase

>  <Form> (198)
Hydrate

>  <CAS> (198)
209216-23-9

>  <URL> (198)
https://www.selleckchem.com/products/s1252-entecavir.html

$$$$
PHA.cdx
csChFnd80/04072414082D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  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 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (199)
1019

>  <Formula> (199)
C12H11N3O

>  <MolWeight> (199)
213.23524

>  <Cat> (199)
S2742

>  <Name> (199)
PHA-767491 HCl

>  <Synonyms> (199)
CAY10572, NMS 1116354

>  <Target> (199)
CDK

>  <Form> (199)
HCl

>  <CAS> (199)
942425-68-5

>  <URL> (199)
http://selleckchem.com/products/pha-767491.html

$$$$
Trimethoprim.cdx
csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (200)
1025

>  <Formula> (200)
C14H18N4O3

>  <MolWeight> (200)
290.31772

>  <Cat> (200)
S3129

>  <Name> (200)
Trimethoprim

>  <Synonyms> (200)
BW 56-72, NIH 204, NSC-106568

>  <Target> (200)
Antibiotics,Bacterial,DHFR

>  <Form> (200)
free base

>  <CAS> (200)
738-70-5

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

$$$$
Flumequine.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (201)
1038

>  <Formula> (201)
C14H12FNO3

>  <MolWeight> (201)
261.2483832

>  <Cat> (201)
S3181

>  <Name> (201)
Flumequine

>  <Synonyms> (201)
R-802

>  <Target> (201)
Topoisomerase

>  <Form> (201)
free base

>  <CAS> (201)
42835-25-6

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

$$$$
Triflusal.cdx
csChFnd80/04072414082D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (202)
1045

>  <Formula> (202)
C10H7F3O4

>  <MolWeight> (202)
248.1553896

>  <Cat> (202)
S3200

>  <Name> (202)
Triflusal

>  <Synonyms> (202)
UR1501

>  <Target> (202)
COX

>  <Form> (202)
free base

>  <CAS> (202)
322-79-2

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

$$$$
AZD 6482.cdx
csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1046

>  <Formula> (203)
C22H24N4O4

>  <MolWeight> (203)
408.45036

>  <Cat> (203)
S1462

>  <Name> (203)
AZD6482

>  <Synonyms> (203)
KIN-193

>  <Target> (203)
PI3K

>  <Form> (203)
free base

>  <CAS> (203)
1173900-33-8

>  <URL> (203)
http://selleckchem.com/products/azd6482.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    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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 12  8  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (204)
1068

>  <Formula> (204)
C9H12ClN3O4

>  <MolWeight> (204)
261.66228

>  <Cat> (204)
S1973

>  <Name> (204)
Cyclocytidine HCl

>  <Synonyms> (204)
NSC 145668 HCl

>  <Target> (204)
DNA/RNA Synthesis

>  <Form> (204)
Hydrochloride

>  <CAS> (204)
10212-25-6

>  <URL> (204)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
T0070907.cdx
csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (205)
1071

>  <Formula> (205)
C12H8ClN3O3

>  <MolWeight> (205)
277.66322

>  <Cat> (205)
S2871

>  <Name> (205)
T0070907

>  <Synonyms> (205)
N/A

>  <Target> (205)
DNA-PK,PPAR,RAD51

>  <Form> (205)
free base

>  <CAS> (205)
313516-66-4

>  <URL> (205)
http://selleckchem.com/products/t0070907.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04072414082D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (206)
1088

>  <Formula> (206)
CNa3O5P

>  <MolWeight> (206)
191.950771

>  <Cat> (206)
S3076

>  <Name> (206)
Foscarnet Sodium

>  <Synonyms> (206)
Phosphonoformate

>  <Target> (206)
Reverse Transcriptase

>  <Form> (206)
Sodium

>  <CAS> (206)
63585-09-1

>  <URL> (206)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Schisandrin B.cdx
csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  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 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1091

>  <Formula> (207)
C23H28O6

>  <MolWeight> (207)
400.46482

>  <Cat> (207)
S3600

>  <Name> (207)
Schisandrin B (Sch B)

>  <Synonyms> (207)
N/A

>  <Target> (207)
ATM/ATR,P-gp

>  <Form> (207)
free base

>  <CAS> (207)
61281-37-6

>  <URL> (207)
http://selleckchem.com/products/schisandrin-b.html

$$$$
etravirine (TMC125).cdx
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    9.7984    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3808    5.6108    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
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 21 24  2  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1094

>  <Formula> (208)
C20H15BrN6O

>  <MolWeight> (208)
435.2767

>  <Cat> (208)
S3080

>  <Name> (208)
Etravirine (TMC125)

>  <Synonyms> (208)
R-165335

>  <Target> (208)
Reverse Transcriptase

>  <Form> (208)
free base

>  <CAS> (208)
269055-15-4

>  <URL> (208)
http://selleckchem.com/products/etravirine-tmc125.html

$$$$
Guanosine.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    5.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    6.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0358    6.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477    5.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    7.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.4419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0761    1.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2954    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2119    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
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (209)
1101

>  <Formula> (209)
C10H13N5O5

>  <MolWeight> (209)
283.24072

>  <Cat> (209)
S2439

>  <Name> (209)
Guanosine

>  <Synonyms> (209)
N/A

>  <Target> (209)
Nucleoside Analog/Antimetabolite

>  <Form> (209)
free base

>  <CAS> (209)
118-00-3

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

$$$$
Betulinic acid.cdx
csChFnd80/04072414082D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  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  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (210)
1106

>  <Formula> (210)
C30H48O3

>  <MolWeight> (210)
456.70032

>  <Cat> (210)
S3603

>  <Name> (210)
Betulinic acid

>  <Synonyms> (210)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (210)
NF-¦ÊB,Topoisomerase

>  <Form> (210)
free base

>  <CAS> (210)
472-15-1

>  <URL> (210)
http://selleckchem.com/products/betulinic-acid.html

$$$$
GW9662.cdx
csChFnd80/04072414082D

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GW9662

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TIMTEC-BB SBB006523

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PPAR

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free base

>  <CAS> (211)
22978-25-2

>  <URL> (211)
http://selleckchem.com/products/gw9662.html

$$$$
Dapivirine.cdx
csChFnd80/04072414082D

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1139

>  <Formula> (212)
C20H19N5

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329.39836

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S2914

>  <Name> (212)
Dapivirine (TMC120)

>  <Synonyms> (212)
N/A

>  <Target> (212)
Reverse Transcriptase

>  <Form> (212)
free base

>  <CAS> (212)
244767-67-7

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

$$$$
Salubrinal.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (213)
1145

>  <Formula> (213)
C21H17Cl3N4OS

>  <MolWeight> (213)
479.80988

>  <Cat> (213)
S2923

>  <Name> (213)
Salubrinal

>  <Synonyms> (213)
N/A

>  <Target> (213)
eIF,PERK

>  <Form> (213)
free base

>  <CAS> (213)
405060-95-9

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

$$$$
Linezolid.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (214)
1162

>  <Formula> (214)
C23H23N7O5

>  <MolWeight> (214)
477.47262

>  <Cat> (214)
S1497

>  <Name> (214)
Pralatrexate (NSC 754230)

>  <Synonyms> (214)
NSC 754230

>  <Target> (214)
Apoptosis related,DHFR

>  <Form> (214)
free base

>  <CAS> (214)
146464-95-1

>  <URL> (214)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Balofloxacin.cdx
csChFnd80/04072414082D

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   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1180

>  <Formula> (215)
C20H24FN3O4

>  <MolWeight> (215)
389.4206632

>  <Cat> (215)
S2064

>  <Name> (215)
Balofloxacin

>  <Synonyms> (215)
Q-35,Q-roxin

>  <Target> (215)
Topoisomerase

>  <Form> (215)
free base

>  <CAS> (215)
127294-70-6

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

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/04072414082D

 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
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (216)
1185

>  <Formula> (216)
C18H20ClN3O3S

>  <MolWeight> (216)
393.8877

>  <Cat> (216)
S2075

>  <Name> (216)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (216)
BRL-49653 HCl

>  <Target> (216)
PPAR

>  <Form> (216)
HCl

>  <CAS> (216)
302543-62-0

>  <URL> (216)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Clevudine.cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1214

>  <Formula> (217)
C10H13FN2O5

>  <MolWeight> (217)
260.2190232

>  <Cat> (217)
S3001

>  <Name> (217)
Clevudine

>  <Synonyms> (217)
Levovir,L-FMAU

>  <Target> (217)
DNA/RNA Synthesis

>  <Form> (217)
free base

>  <CAS> (217)
163252-36-6

>  <URL> (217)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
BAY 11-7082.cdx
csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (218)
1225

>  <Formula> (218)
C10H9NO2S

>  <MolWeight> (218)
207.24896

>  <Cat> (218)
S2913

>  <Name> (218)
BAY 11-7082

>  <Synonyms> (218)
BAY 11-7821

>  <Target> (218)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (218)
free base

>  <CAS> (218)
19542-67-7

>  <URL> (218)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
N6-methyladenosine.cdx
csChFnd80/04072414082D

 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
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  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 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (219)
1229

>  <Formula> (219)
C11H15N5O4

>  <MolWeight> (219)
281.2679

>  <Cat> (219)
S3190

>  <Name> (219)
N6-methyladenosine (m6A)

>  <Synonyms> (219)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (219)
DNA/RNA Synthesis

>  <Form> (219)
free base

>  <CAS> (219)
1867-73-8

>  <URL> (219)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/04072414082D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    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
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   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
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    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  6  0  0  0
  1  8  1  6  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (220)
1233

>  <Formula> (220)
C19H22F2N4O3

>  <MolWeight> (220)
392.3997864

>  <Cat> (220)
S1884

>  <Name> (220)
Sparfloxacin

>  <Synonyms> (220)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (220)
Antibiotics,Bacterial

>  <Form> (220)
free base

>  <CAS> (220)
110871-86-8

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

$$$$
PF-06405761.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (221)
1246

>  <Formula> (221)
C16H17N3O4S

>  <MolWeight> (221)
347.38888

>  <Cat> (221)
S1216

>  <Name> (221)
PFI-1 (PF-6405761)

>  <Synonyms> (221)
N/A

>  <Target> (221)
Epigenetic Reader Domain

>  <Form> (221)
free base

>  <CAS> (221)
1403764-72-6

>  <URL> (221)
http://selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (222)
1247

>  <Formula> (222)
C16H12F3N3S

>  <MolWeight> (222)
335.3467896

>  <Cat> (222)
S1066

>  <Name> (222)
SL-327

>  <Synonyms> (222)
N/A

>  <Target> (222)
MEK

>  <Form> (222)
free base

>  <CAS> (222)
305350-87-2

>  <URL> (222)
http://selleckchem.com/products/SL327.html

$$$$
procaine hydrochloride.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (223)
1256

>  <Formula> (223)
C13H21ClN2O2

>  <MolWeight> (223)
272.77104

>  <Cat> (223)
S4023

>  <Name> (223)
Procaine HCl

>  <Synonyms> (223)
Novocaine HCl

>  <Target> (223)
AChR,NMDAR,Sodium Channel

>  <Form> (223)
HCl

>  <CAS> (223)
51-05-8

>  <URL> (223)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
SN-38.cdx
csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (224)
1265

>  <Formula> (224)
C22H20N2O5

>  <MolWeight> (224)
392.4046

>  <Cat> (224)
S4908

>  <Name> (224)
SN-38

>  <Synonyms> (224)
NK012

>  <Target> (224)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (224)
free base

>  <CAS> (224)
86639-52-3

>  <URL> (224)
http://selleckchem.com/products/sn-38.html

$$$$
Guanidine HCl.cdx
csChFnd80/04072414082D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (225)
1292

>  <Formula> (225)
CH6ClN3

>  <MolWeight> (225)
95.53144

>  <Cat> (225)
S4070

>  <Name> (225)
Guanidine HCl

>  <Synonyms> (225)
Aminoformamidine HCl

>  <Target> (225)
Others

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
50-01-1

>  <URL> (225)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Pirarubicin.cdx
csChFnd80/04072414082D

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   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 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 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (226)
1295

>  <Formula> (226)
C32H37NO12

>  <MolWeight> (226)
627.63568

>  <Cat> (226)
S1393

>  <Name> (226)
Pirarubicin (NSC-333054)

>  <Synonyms> (226)
NSC-333054,THP

>  <Target> (226)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (226)
free base

>  <CAS> (226)
72496-41-4

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

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04072414082D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (227)
1311

>  <Formula> (227)
C18H28FN3O8S

>  <MolWeight> (227)
465.4936232

>  <Cat> (227)
S4119

>  <Name> (227)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (227)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (227)
Topoisomerase

>  <Form> (227)
Mesylate

>  <CAS> (227)
149676-40-4

>  <URL> (227)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04072414082D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    2.1000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (228)
1312

>  <Formula> (228)
C10H11NaO2

>  <MolWeight> (228)
186.18291

>  <Cat> (228)
S4125

>  <Name> (228)
Sodium Phenylbutyrate

>  <Synonyms> (228)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (228)
HDAC

>  <Form> (228)
Sodium Salt

>  <CAS> (228)
1716-12-7

>  <URL> (228)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Clofazimine.cdx
csChFnd80/04072414082D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (229)
1334

>  <Formula> (229)
C27H22Cl2N4

>  <MolWeight> (229)
473.39638

>  <Cat> (229)
S4107

>  <Name> (229)
Clofazimine

>  <Synonyms> (229)
NSC-141046

>  <Target> (229)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (229)
free base

>  <CAS> (229)
2030-63-9

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

$$$$
Penciclovir.cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2151    7.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    5.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    7.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (230)
1348

>  <Formula> (230)
C10H15N5O3

>  <MolWeight> (230)
253.2578

>  <Cat> (230)
S4184

>  <Name> (230)
Penciclovir

>  <Synonyms> (230)
BRL-39123, VSA 671,NSC-759624

>  <Target> (230)
Antiviral

>  <Form> (230)
free base

>  <CAS> (230)
39809-25-1

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

$$$$
Salicylanilide.cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.4249    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  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
1350

>  <Formula> (231)
C13H11NO2

>  <MolWeight> (231)
213.23194

>  <Cat> (231)
S4187

>  <Name> (231)
Salicylanilide

>  <Synonyms> (231)
WR10019,2-Hydroxybenzanilide

>  <Target> (231)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (231)
free base

>  <CAS> (231)
87-17-2

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

$$$$
triclabendazole.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (232)
1354

>  <Formula> (232)
C14H9Cl3N2OS

>  <MolWeight> (232)
359.65806

>  <Cat> (232)
S4114

>  <Name> (232)
Triclabendazole

>  <Synonyms> (232)
CGA-89317,tcbz

>  <Target> (232)
Microtubule Associated

>  <Form> (232)
free base

>  <CAS> (232)
68786-66-3

>  <URL> (232)
http://selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/04072414082D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (233)
1356

>  <Formula> (233)
C4H4N2O2

>  <MolWeight> (233)
112.08676

>  <Cat> (233)
S4177

>  <Name> (233)
Uracil

>  <Synonyms> (233)
N/A

>  <Target> (233)
Others

>  <Form> (233)
free base

>  <CAS> (233)
66-22-8

>  <URL> (233)
http://selleckchem.com/products/uracil.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04072414082D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (234)
1358

>  <Formula> (234)
C16H19N3O4S

>  <MolWeight> (234)
349.40476

>  <Cat> (234)
S2693

>  <Name> (234)
Resminostat

>  <Synonyms> (234)
RAS2410

>  <Target> (234)
HDAC

>  <Form> (234)
free base

>  <CAS> (234)
864814-88-0

>  <URL> (234)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/04072414082D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (235)
1360

>  <Formula> (235)
C4H4N6O

>  <MolWeight> (235)
152.11416

>  <Cat> (235)
S4194

>  <Name> (235)
Azaguanine-8

>  <Synonyms> (235)
NSC-749, SF-337, SK 1150

>  <Target> (235)
DNA/RNA Synthesis

>  <Form> (235)
free base

>  <CAS> (235)
134-58-7

>  <URL> (235)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/04072414082D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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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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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (236)
1362

>  <Formula> (236)
C12H8O4

>  <MolWeight> (236)
216.18952

>  <Cat> (236)
S4239

>  <Name> (236)
Bergapten

>  <Synonyms> (236)
N/A

>  <Target> (236)
DNA/RNA Synthesis

>  <Form> (236)
free base

>  <CAS> (236)
484-20-8

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

$$$$
b-AP15.cdx
csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    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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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (237)
1378

>  <Formula> (237)
C22H17N3O6

>  <MolWeight> (237)
419.38688

>  <Cat> (237)
S4920

>  <Name> (237)
b-AP15

>  <Synonyms> (237)
NSC687852

>  <Target> (237)
DUB

>  <Form> (237)
free base

>  <CAS> (237)
1009817-63-3

>  <URL> (237)
http://selleckchem.com/products/b-ap15.html

$$$$
Bezafibrate .cdx
csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (238)
1403

>  <Formula> (238)
C19H20ClNO4

>  <MolWeight> (238)
361.8194

>  <Cat> (238)
S4159

>  <Name> (238)
Bezafibrate

>  <Synonyms> (238)
BM 15075

>  <Target> (238)
PPAR

>  <Form> (238)
free base

>  <CAS> (238)
41859-67-0

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

$$$$
Clofibric acid.cdx
csChFnd80/04072414082D

 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
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (239)
1406

>  <Formula> (239)
C10H11ClO3

>  <MolWeight> (239)
214.64554

>  <Cat> (239)
S4207

>  <Name> (239)
Clofibric Acid

>  <Synonyms> (239)
Chlorofibrinic acid

>  <Target> (239)
PPAR

>  <Form> (239)
free base

>  <CAS> (239)
882-09-7

>  <URL> (239)
http://selleckchem.com/products/clofibric-acid.html

$$$$
fidaxomicin.cdx
csChFnd80/04072414082D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (240)
1410

>  <Formula> (240)
C52H74Cl2O18

>  <MolWeight> (240)
1058.03916

>  <Cat> (240)
S4227

>  <Name> (240)
Fidaxomicin

>  <Synonyms> (240)
OPT-80, PAR-101,Dificid

>  <Target> (240)
DNA/RNA Synthesis

>  <Form> (240)
free base

>  <CAS> (240)
873857-62-6

>  <URL> (240)
http://selleckchem.com/products/fidaxomicin.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    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
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  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
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (241)
1440

>  <Formula> (241)
C13H16N6O4

>  <MolWeight> (241)
320.30394

>  <Cat> (241)
S1117

>  <Name> (241)
Triciribine (NSC 154020)

>  <Synonyms> (241)
VD-0002, vqd-002, API-2, TCN

>  <Target> (241)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (241)
free base

>  <CAS> (241)
35943-35-2

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

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04072414082D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    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
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 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
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (242)
1441

>  <Formula> (242)
C23H32Cl3N3O

>  <MolWeight> (242)
472.87868

>  <Cat> (242)
S4255

>  <Name> (242)
Quinacrine 2HCl

>  <Synonyms> (242)
Quinacrine dihydrochloride

>  <Target> (242)
Phospholipase (e.g. PLA)

>  <Form> (242)
Dihydrochloride

>  <CAS> (242)
69-05-6

>  <URL> (242)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Idoxuridine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (243)
1447

>  <Formula> (243)
C9H11IN2O5

>  <MolWeight> (243)
354.09851

>  <Cat> (243)
S1883

>  <Name> (243)
Idoxuridine

>  <Synonyms> (243)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (243)
Antiviral

>  <Form> (243)
free base

>  <CAS> (243)
54-42-2

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

$$$$
Rifabutin.cdx
csChFnd80/04072414082D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0118   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3118    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   12.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124    7.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    7.8109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6507    6.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5460    8.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   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
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558    3.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 19 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 20  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 25  1  0  0  0  0
 40 43  2  0  0  0  0
 41 18  1  0  0  0  0
 41 44  1  1  0  0  0
 13 45  2  0  0  0  0
 23 46  2  0  0  0  0
 26 47  1  0  0  0  0
  7 48  1  1  0  0  0
  6 49  1  1  0  0  0
  3 50  1  1  0  0  0
  8 51  1  6  0  0  0
  4 52  1  6  0  0  0
 12 53  1  0  0  0  0
  2 54  1  6  0  0  0
  1 55  1  6  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
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  5 59  1  6  0  0  0
 59 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
>  <Mol_ID> (244)
1452

>  <Formula> (244)
C46H62N4O11

>  <MolWeight> (244)
847.00468

>  <Cat> (244)
S1741

>  <Name> (244)
Rifabutin (LM427)

>  <Synonyms> (244)
LM427, Ansamycin

>  <Target> (244)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (244)
free base

>  <CAS> (244)
72559-06-9

>  <URL> (244)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/04072414082D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (245)
1453

>  <Formula> (245)
C43H58N4O12

>  <MolWeight> (245)
822.94022

>  <Cat> (245)
S1764

>  <Name> (245)
Rifampin (NSC-113926)

>  <Synonyms> (245)
Rimactane, Rifampicin,NSC-113926

>  <Target> (245)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (245)
free base

>  <CAS> (245)
13292-46-1

>  <URL> (245)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04072414082D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (246)
1454

>  <Formula> (246)
C47H64N4O12

>  <MolWeight> (246)
877.03066

>  <Cat> (246)
S1760

>  <Name> (246)
Rifapentine

>  <Synonyms> (246)
MDL473

>  <Target> (246)
DNA/RNA Synthesis

>  <Form> (246)
free base

>  <CAS> (246)
61379-65-5

>  <URL> (246)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04072414082D

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   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (247)
1463

>  <Formula> (247)
C22H29FN3O9P

>  <MolWeight> (247)
529.4525242

>  <Cat> (247)
S2794

>  <Name> (247)
Sofosbuvir (GS-7977)

>  <Synonyms> (247)
PSI-7977

>  <Target> (247)
DNA/RNA Synthesis,HCV Protease

>  <Form> (247)
free base

>  <CAS> (247)
1190307-88-0

>  <URL> (247)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04072414082D

 79 85  0  0  0  0  0  0  0  0999 V2000
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   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (248)
1475

>  <Formula> (248)
C53H66N4O20

>  <MolWeight> (248)
1079.10594

>  <Cat> (248)
S4269

>  <Name> (248)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (248)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (248)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (248)
ditartrate

>  <CAS> (248)
125317-39-7

>  <URL> (248)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04072414082D

 33 33  0  0  0  0  0  0  0  0999 V2000
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  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> (249)
1476

>  <Formula> (249)
C25H35ClN4O2S

>  <MolWeight> (249)
491.089

>  <Cat> (249)
S4900

>  <Name> (249)
Tenovin-6

>  <Synonyms> (249)
N/A

>  <Target> (249)
Dehydrogenase,p53,Sirtuin

>  <Form> (249)
free base

>  <CAS> (249)
1011557-82-6

>  <URL> (249)
http://selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04072414082D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
 20 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1479

>  <Formula> (250)
C46H58N4O14S

>  <MolWeight> (250)
923.03612

>  <Cat> (250)
S1241

>  <Name> (250)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (250)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (250)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (250)
free base

>  <CAS> (250)
2068-78-2

>  <URL> (250)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Chloroambucil.cdx
csChFnd80/04072414082D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 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 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1490

>  <Formula> (251)
C14H19Cl2NO2

>  <MolWeight> (251)
304.21216

>  <Cat> (251)
S4288

>  <Name> (251)
Chloroambucil

>  <Synonyms> (251)
Chlorambucil,CB-1348,WR-139013

>  <Target> (251)
DNA/RNA Synthesis

>  <Form> (251)
free base

>  <CAS> (251)
305-03-3

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

$$$$
Daptomycin.cdx
csChFnd80/04072414082D

115118  0  0  0  0  0  0  0  0999 V2000
   24.1081   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1081   10.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   10.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   13.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4081   10.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4081   12.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1914   13.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   14.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   16.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3332   17.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1775    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    7.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    8.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8747   10.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6066    9.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5360    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    4.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8987    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    4.9122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.3899    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    2.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3235    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (252)
1504

>  <Formula> (252)
C72H101N17O26

>  <MolWeight> (252)
1620.67064

>  <Cat> (252)
S1373

>  <Name> (252)
Daptomycin (LY146032)

>  <Synonyms> (252)
Cubicin,LY146032

>  <Target> (252)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (252)
free base

>  <CAS> (252)
103060-53-3

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

$$$$
Mupirocin .cdx
csChFnd80/04072414082D

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    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (253)
1512

>  <Formula> (253)
C26H44O9

>  <MolWeight> (253)
500.62216

>  <Cat> (253)
S4297

>  <Name> (253)
Mupirocin

>  <Synonyms> (253)
BRL-4910A,Pseudomonic acid

>  <Target> (253)
DNA/RNA Synthesis

>  <Form> (253)
free base

>  <CAS> (253)
12650-69-0

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

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04072414082D

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   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    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> (254)
1532

>  <Formula> (254)
C21H28Cl2N6O2

>  <MolWeight> (254)
467.39202

>  <Cat> (254)
S1096

>  <Name> (254)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (254)
N/A

>  <Target> (254)
HDAC

>  <Form> (254)
Dihydrochloride

>  <CAS> (254)
875320-31-3

>  <URL> (254)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04072414082D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (255)
1534

>  <Formula> (255)
C5H6N4OS

>  <MolWeight> (255)
170.19234

>  <Cat> (255)
S4504

>  <Name> (255)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (255)
N/A

>  <Target> (255)
DNA/RNA Synthesis

>  <Form> (255)
free base

>  <CAS> (255)
6112-76-1

>  <URL> (255)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04072414082D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 49 31  1  6  0  0  0
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 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 55 56  1  0  0  0  0
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 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1538

>  <Formula> (256)
C46H60N4O13S

>  <MolWeight> (256)
909.0526

>  <Cat> (256)
S4505

>  <Name> (256)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (256)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (256)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (256)
sulfate

>  <CAS> (256)
143-67-9

>  <URL> (256)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Fenofibric acid.cdx
csChFnd80/04072414082D

 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
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  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
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M  END
>  <Mol_ID> (257)
1546

>  <Formula> (257)
C17H15ClO4

>  <MolWeight> (257)
318.7516

>  <Cat> (257)
S4527

>  <Name> (257)
Fenofibric acid

>  <Synonyms> (257)
NSC 281318, Trilipix, FNF acid

>  <Target> (257)
PPAR

>  <Form> (257)
free base

>  <CAS> (257)
42017-89-0

>  <URL> (257)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/04072414082D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (258)
1579

>  <Formula> (258)
C9H6ClNO

>  <MolWeight> (258)
179.60304

>  <Cat> (258)
S4559

>  <Name> (258)
Cloxiquine

>  <Synonyms> (258)
5-Chloro-8-quinolinol, Dermofungin

>  <Target> (258)
Fungal

>  <Form> (258)
free base

>  <CAS> (258)
130-16-5

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

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04072414082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (259)
1592

>  <Formula> (259)
C9H6N2O3

>  <MolWeight> (259)
190.15554

>  <Cat> (259)
S4591

>  <Name> (259)
Nitroxoline

>  <Synonyms> (259)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (259)
Cathepsin B,Cysteine Protease

>  <Form> (259)
free base

>  <CAS> (259)
4008-48-4

>  <URL> (259)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (260)
1612

>  <Formula> (260)
C18H20FN3O4R

>  <MolWeight> (260)
361.3675032

>  <Cat> (260)
S4604

>  <Name> (260)
Levofloxacin hydrate

>  <Synonyms> (260)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (260)
Topoisomerase

>  <Form> (260)
hydrate

>  <CAS> (260)
138199-71-0

>  <URL> (260)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/04072414082D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (261)
1630

>  <Formula> (261)
C9H16O4

>  <MolWeight> (261)
188.22094

>  <Cat> (261)
S4550

>  <Name> (261)
Azelaic acid

>  <Synonyms> (261)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (261)
Bacterial

>  <Form> (261)
free base

>  <CAS> (261)
123-99-9

>  <URL> (261)
http://selleckchem.com/products/azelaic-acid.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/04072414082D

 48 48  0  0  0  0  0  0  0  0999 V2000
   13.6746    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5959    9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036    9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341    8.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2693    8.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2289    8.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0164    8.2707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3074    6.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6998    6.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7418    8.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    8.0784    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
    6.6446    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    8.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420    9.9788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    6.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    8.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3737    5.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3974    5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3079    8.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    2.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    3.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521    1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    1.7415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    0.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    1.6484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0816    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9295    1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    3.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5294    0.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  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  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  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 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (262)
1647

>  <Formula> (262)
C22H34N6O16S4

>  <MolWeight> (262)
766.79596

>  <Cat> (262)
S4515

>  <Name> (262)
Ademetionine disulfate tosylate

>  <Synonyms> (262)
N/A

>  <Target> (262)
Anti-infection

>  <Form> (262)
disulfate tosylate

>  <CAS> (262)
97540-22-2

>  <URL> (262)
http://selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
M  END
>  <Mol_ID> (263)
1672

>  <Formula> (263)
C7H7NO

>  <MolWeight> (263)
121.13658

>  <Cat> (263)
S4715

>  <Name> (263)
Benzamide

>  <Target> (263)
PARP

>  <Form> (263)
free base

>  <CAS> (263)
55-21-0

>  <URL> (263)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/04072414082D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (264)
1673

>  <Formula> (264)
C18H37NO2

>  <MolWeight> (264)
299.49188

>  <Cat> (264)
S4708

>  <Name> (264)
Palmitoylethanolamide

>  <Synonyms> (264)
Palmidrol|N-palmitoylethanolamine

>  <Target> (264)
PPAR

>  <Form> (264)
free base

>  <CAS> (264)
544-31-0

>  <URL> (264)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (265)
1681

>  <Formula> (265)
C6H6N2O

>  <MolWeight> (265)
122.12464

>  <Cat> (265)
S4710

>  <Name> (265)
Picolinamide

>  <Synonyms> (265)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (265)
PARP

>  <Form> (265)
free base

>  <CAS> (265)
1452-77-3

>  <URL> (265)
http://selleckchem.com/products/picolinamide.html

$$$$
MK4827.cdx
csChFnd80/04072414082D

 24 27  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
    3.7564    0.2674    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  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  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  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
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1686

>  <Formula> (266)
C19H20N4O

>  <MolWeight> (266)
320.3883

>  <Cat> (266)
S2741

>  <Name> (266)
Niraparib (MK-4827)

>  <Target> (266)
Apoptosis related,PARP

>  <Form> (266)
Free Base

>  <CAS> (266)
1038915-60-4

>  <URL> (266)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04072414082D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1687

>  <Formula> (267)
C36H30O16

>  <MolWeight> (267)
718.6138

>  <Cat> (267)
S4735

>  <Name> (267)
Salvianolic acid B

>  <Synonyms> (267)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (267)
Sirtuin

>  <Form> (267)
free base

>  <CAS> (267)
121521-90-2

>  <URL> (267)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04072414082D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (268)
1696

>  <Formula> (268)
C11H6O3

>  <MolWeight> (268)
186.16354

>  <Cat> (268)
S4737

>  <Name> (268)
Psoralen

>  <Synonyms> (268)
Psoralene, Ficusin, Furocoumarin

>  <Target> (268)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (268)
free base

>  <CAS> (268)
66-97-7

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

$$$$
S4743 Wogonin.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (269)
1699

>  <Formula> (269)
C16H12O5

>  <MolWeight> (269)
284.26348

>  <Cat> (269)
S4743

>  <Name> (269)
Wogonin

>  <Synonyms> (269)
Vogonin

>  <Target> (269)
CDK,Transferase

>  <Form> (269)
free base

>  <CAS> (269)
632-85-9

>  <URL> (269)
http://selleckchem.com/products/wogonin.html

$$$$
Stavudine.cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (270)
1710

>  <Formula> (270)
C10H12N2O4

>  <MolWeight> (270)
224.21328

>  <Cat> (270)
S1398

>  <Name> (270)
Stavudine (d4T)

>  <Synonyms> (270)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (270)
Reverse Transcriptase

>  <Form> (270)
free base

>  <CAS> (270)
3056-17-5

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

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (271)
1718

>  <Formula> (271)
C6H7NO2

>  <MolWeight> (271)
125.12528

>  <Cat> (271)
S3692

>  <Name> (271)
N-Ethylmaleimide (NEM)

>  <Synonyms> (271)
N/A

>  <Target> (271)
Cysteine Protease,DUB

>  <Form> (271)
free base

>  <CAS> (271)
128-53-0

>  <URL> (271)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3687 Urea.cdx
csChFnd80/04072414082D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (272)
1724

>  <Formula> (272)
CH4N2O

>  <MolWeight> (272)
60.05526

>  <Cat> (272)
S3687

>  <Name> (272)
Urea

>  <Synonyms> (272)
Carbonyldiamide, Ureophil

>  <Target> (272)
Others

>  <Form> (272)
free base

>  <CAS> (272)
57-13-6

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04072414082D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    4.9000    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
  1  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (273)
1728

>  <Formula> (273)
C30H52O4

>  <MolWeight> (273)
476.73148

>  <Cat> (273)
S3617

>  <Name> (273)
(20S)-Protopanaxatriol

>  <Synonyms> (273)
g-PPT, 20(S)-APPT

>  <Target> (273)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (273)
free base

>  <CAS> (273)
34080-08-5

>  <URL> (273)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1737

>  <Formula> (274)
C17H19FN2O7S

>  <MolWeight> (274)
414.4053632

>  <Cat> (274)
S3621

>  <Name> (274)
Pazufloxacin mesylate

>  <Synonyms> (274)
T-3762, Pazucross

>  <Target> (274)
Bacterial

>  <Form> (274)
methanesulfonate

>  <CAS> (274)
163680-77-1

>  <URL> (274)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1743

>  <Formula> (275)
C5H8N2O2

>  <MolWeight> (275)
128.12922

>  <Cat> (275)
S3702

>  <Name> (275)
Dihydrothymine

>  <Synonyms> (275)
N/A

>  <Target> (275)
Nucleoside Analog/Antimetabolite

>  <Form> (275)
free base

>  <CAS> (275)
696-04-8

>  <URL> (275)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  7  1  0  0  0  0
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 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (276)
1766

>  <Formula> (276)
C19H16N2O2S2

>  <MolWeight> (276)
368.47254

>  <Cat> (276)
S3725

>  <Name> (276)
ELR-510444

>  <Synonyms> (276)
N/A

>  <Target> (276)
Microtubule Associated

>  <Form> (276)
free base

>  <CAS> (276)
1233948-35-0

>  <URL> (276)
http://selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04072414082D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    2.7848    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 16  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1767

>  <Formula> (277)
C9H12Cl2N4O2

>  <MolWeight> (277)
279.12318

>  <Cat> (277)
S3731

>  <Name> (277)
Tipiracil hydrochloride

>  <Synonyms> (277)
MA-1 hydrochloride

>  <Target> (277)
Phosphorylase,Thymidylate Synthase

>  <Form> (277)
hydrochloride

>  <CAS> (277)
183204-72-0

>  <URL> (277)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (278)
1773

>  <Formula> (278)
C13H11NO3

>  <MolWeight> (278)
229.23134

>  <Cat> (278)
S3641

>  <Name> (278)
Osalmid

>  <Synonyms> (278)
N/A

>  <Target> (278)
DNA/RNA Synthesis,RNR

>  <Form> (278)
free base

>  <CAS> (278)
526-18-1

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

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  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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 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (279)
1782

>  <Formula> (279)
C12H11N5O

>  <MolWeight> (279)
241.24864

>  <Cat> (279)
S3658

>  <Name> (279)
O6-Benzylguanine

>  <Synonyms> (279)
O6-BG

>  <Target> (279)
DNA alkylator

>  <Form> (279)
free base

>  <CAS> (279)
19916-73-5

>  <URL> (279)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04072414082D

 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
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   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1794

>  <Formula> (280)
C22H24O4S

>  <MolWeight> (280)
384.48856

>  <Cat> (280)
S3720

>  <Name> (280)
Elafibranor

>  <Synonyms> (280)
GFT505

>  <Target> (280)
PPAR

>  <Form> (280)
free base

>  <CAS> (280)
923978-27-2

>  <URL> (280)
http://selleckchem.com/products/elafibranor.html

$$$$
Colchicine.cdx
csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (281)
1823

>  <Formula> (281)
C22H25NO6

>  <MolWeight> (281)
399.437

>  <Cat> (281)
S2284

>  <Name> (281)
Colchicine (NSC 757)

>  <Synonyms> (281)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (281)
Microtubule Associated

>  <Form> (281)
free base

>  <CAS> (281)
64-86-8

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

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  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 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1835

>  <Formula> (282)
C16H16O4

>  <MolWeight> (282)
272.29584

>  <Cat> (282)
S3940

>  <Name> (282)
3'-Hydroxypterostilbene

>  <Synonyms> (282)
3'-HPT

>  <Target> (282)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (282)
free base

>  <CAS> (282)
475231-21-1

>  <URL> (282)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04072414082D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (283)
1838

>  <Formula> (283)
C11H12O5

>  <MolWeight> (283)
224.20998

>  <Cat> (283)
S3981

>  <Name> (283)
Sinapinic Acid

>  <Synonyms> (283)
Sinapic acid

>  <Target> (283)
ACE,HDAC

>  <Form> (283)
free base

>  <CAS> (283)
530-59-6

>  <URL> (283)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04072414082D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    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 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (284)
1859

>  <Formula> (284)
C40H52O4

>  <MolWeight> (284)
596.83848

>  <Cat> (284)
S3834

>  <Name> (284)
Astaxanthin

>  <Synonyms> (284)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (284)
PPAR

>  <Form> (284)
free base

>  <CAS> (284)
472-61-7

>  <URL> (284)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04072414082D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1884

>  <Formula> (285)
C20H20O4

>  <MolWeight> (285)
324.3704

>  <Cat> (285)
S3786

>  <Name> (285)
Glabridin

>  <Synonyms> (285)
Q-100692, KB-289522, LS-176045

>  <Target> (285)
GABA Receptor,PPAR

>  <Form> (285)
free base

>  <CAS> (285)
59870-68-7

>  <URL> (285)
http://selleckchem.com/products/glabridin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (286)
1899

>  <Formula> (286)
C18H16O7

>  <MolWeight> (286)
344.31544

>  <Cat> (286)
S3846

>  <Name> (286)
Eupatilin

>  <Synonyms> (286)
NSC 122413

>  <Target> (286)
PPAR

>  <Form> (286)
free base

>  <CAS> (286)
22368-21-4

>  <URL> (286)
http://selleckchem.com/products/eupatilin.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (287)
1916

>  <Formula> (287)
C16H14O4

>  <MolWeight> (287)
270.27996

>  <Cat> (287)
S3875

>  <Name> (287)
Alpinetin

>  <Synonyms> (287)
N/A

>  <Target> (287)
PPAR

>  <Form> (287)
free base

>  <CAS> (287)
36052-37-6

>  <URL> (287)
http://selleckchem.com/products/alpinetin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (288)
1918

>  <Formula> (288)
C21H22O4

>  <MolWeight> (288)
338.39698

>  <Cat> (288)
S3878

>  <Name> (288)
Bavachinin

>  <Synonyms> (288)
7-O-Methylbavachin

>  <Target> (288)
PPAR

>  <Form> (288)
free base

>  <CAS> (288)
19879-30-2

>  <URL> (288)
http://selleckchem.com/products/bavachinin.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04072414082D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
1935

>  <Formula> (289)
C20H24O11

>  <MolWeight> (289)
440.39796

>  <Cat> (289)
S3781

>  <Name> (289)
Ginkgolide C

>  <Synonyms> (289)
BN-52022

>  <Target> (289)
MMP

>  <Form> (289)
free base

>  <CAS> (289)
15291-76-6

>  <URL> (289)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
LY364947.cdx
csChFnd80/04072414082D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (290)
1959

>  <Formula> (290)
C17H12N4

>  <MolWeight> (290)
272.30398

>  <Cat> (290)
S2805

>  <Name> (290)
LY364947

>  <Synonyms> (290)
HTS 466284

>  <Target> (290)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (290)
Free Base

>  <CAS> (290)
396129-53-6

>  <URL> (290)
http://selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/04072414082D

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   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (291)
1960

>  <Formula> (291)
C20H31CaN7O12

>  <MolWeight> (291)
601.57784

>  <Cat> (291)
S1236

>  <Name> (291)
Leucovorin (NSC -3590) Calcium Pentahydrate

>  <Synonyms> (291)
Folinic acid,NSC-3590 Calcium Pentahydrate,Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (291)
DHFR

>  <Form> (291)
Hydrate

>  <CAS> (291)
6035-45-6

>  <URL> (291)
http://selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (292)
1961

>  <Formula> (292)
C35H28F3N5O2

>  <MolWeight> (292)
607.6243296

>  <Cat> (292)
S2827

>  <Name> (292)
Torin 1

>  <Synonyms> (292)
N/A

>  <Target> (292)
Autophagy,mTOR

>  <Form> (292)
Free Base

>  <CAS> (292)
1222998-36-8

>  <URL> (292)
http://selleckchem.com/products/torin-1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/04072414082D

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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (293)
1971

>  <Formula> (293)
C18H18N2O4

>  <MolWeight> (293)
326.34652

>  <Cat> (293)
S8043

>  <Name> (293)
Scriptaid

>  <Synonyms> (293)
GCK 1026

>  <Target> (293)
HDAC

>  <Form> (293)
free base

>  <CAS> (293)
287383-59-9

>  <URL> (293)
http://selleckchem.com/products/scriptaid.html

$$$$
CGK 733.cdx
csChFnd80/04072414082D

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  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (294)
1983

>  <Formula> (294)
C23H18Cl3FN4O3S

>  <MolWeight> (294)
555.8364232

>  <Cat> (294)
S7136

>  <Name> (294)
CGK 733

>  <Synonyms> (294)
N/A

>  <Target> (294)
ATM/ATR

>  <Form> (294)
free base

>  <CAS> (294)
905973-89-9

>  <URL> (294)
http://selleckchem.com/products/cgk-733.html

$$$$
LY2835219.cdx
csChFnd80/04072414082D

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   17.7779   11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1349    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 29 15  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
1987

>  <Formula> (295)
C28H36F2N8O3S

>  <MolWeight> (295)
602.6990464

>  <Cat> (295)
S7158

>  <Name> (295)
Abemaciclib mesylate (LY2835219)

>  <Synonyms> (295)
N/A

>  <Target> (295)
CDK

>  <Form> (295)
mesylate

>  <CAS> (295)
1231930-82-7

>  <URL> (295)
http://selleckchem.com/products/ly2835219.html

$$$$
TCID.cdx
csChFnd80/04072414082D

 15 16  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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 12  1  0  0  0  0
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  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1988

>  <Formula> (296)
C9H2Cl4O2

>  <MolWeight> (296)
283.92298

>  <Cat> (296)
S7140

>  <Name> (296)
TCID

>  <Synonyms> (296)
N/A

>  <Target> (296)
DUB

>  <Form> (296)
free base

>  <CAS> (296)
30675-13-9

>  <URL> (296)
http://selleckchem.com/products/tcid.html

$$$$
NU6027.cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 11 15  1  0  0  0  0
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 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (297)
1989

>  <Formula> (297)
C11H17N5O2

>  <MolWeight> (297)
251.28498

>  <Cat> (297)
S7114

>  <Name> (297)
NU6027

>  <Synonyms> (297)
N/A

>  <Target> (297)
CDK

>  <Form> (297)
free base

>  <CAS> (297)
220036-08-8

>  <URL> (297)
http://selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (298)
1990

>  <Formula> (298)
C18H21FN2O

>  <MolWeight> (298)
300.3705432

>  <Cat> (298)
S7134

>  <Name> (298)
IU1

>  <Synonyms> (298)
N/A

>  <Target> (298)
Autophagy,DUB

>  <Form> (298)
free base

>  <CAS> (298)
314245-33-5

>  <URL> (298)
http://selleckchem.com/products/iu1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04072414082D

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   13.0932    2.8000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (299)
1993

>  <Formula> (299)
C18H32ClN3O8P2

>  <MolWeight> (299)
515.862502

>  <Cat> (299)
S4157

>  <Name> (299)
Chloroquine diphosphate

>  <Synonyms> (299)
N/A

>  <Target> (299)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (299)
diphosphate

>  <CAS> (299)
50-63-5

>  <URL> (299)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (300)
2000

>  <Formula> (300)
C17H11Cl3N2O3

>  <MolWeight> (300)
397.63984

>  <Cat> (300)
S7135

>  <Name> (300)
LDN-57444

>  <Synonyms> (300)
N/A

>  <Target> (300)
DUB

>  <Form> (300)
free base

>  <CAS> (300)
668467-91-2

>  <URL> (300)
http://selleckchem.com/products/ldn-57444.html

$$$$
P005091(P5091) .cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (301)
2004

>  <Formula> (301)
C12H7Cl2NO3S2

>  <MolWeight> (301)
348.22488

>  <Cat> (301)
S7132

>  <Name> (301)
P5091 (P005091)

>  <Synonyms> (301)
N/A

>  <Target> (301)
DUB

>  <Form> (301)
free base

>  <CAS> (301)
882257-11-6

>  <URL> (301)
http://selleckchem.com/products/p5091-p005091.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/04072414082D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (302)
2016

>  <Formula> (302)
C21H20O8

>  <MolWeight> (302)
400.3787

>  <Cat> (302)
S2254

>  <Name> (302)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (302)
DMEP

>  <Target> (302)
Microtubule Associated

>  <Form> (302)
free base

>  <CAS> (302)
6559-91-7

>  <URL> (302)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3868 Harmine.cdx
csChFnd80/04072414082D

 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> (303)
2022

>  <Formula> (303)
C13H12N2O

>  <MolWeight> (303)
212.24718

>  <Cat> (303)
S3868

>  <Name> (303)
Harmine

>  <Synonyms> (303)
Telepathine

>  <Target> (303)
MAO,PPAR

>  <Form> (303)
free base

>  <CAS> (303)
442-51-3

>  <URL> (303)
http://selleckchem.com/products/harmine.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/04072414082D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (304)
2034

>  <Formula> (304)
C30H50O5

>  <MolWeight> (304)
490.715

>  <Cat> (304)
S3894

>  <Name> (304)
Cycloastragenol

>  <Synonyms> (304)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (304)
Telomerase

>  <Form> (304)
free base

>  <CAS> (304)
84605-18-5

>  <URL> (304)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/04072414082D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (305)
2035

>  <Formula> (305)
C15H24N2O

>  <MolWeight> (305)
248.36386

>  <Cat> (305)
S3895

>  <Name> (305)
Sophoridine

>  <Synonyms> (305)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (305)
Apoptosis related

>  <Form> (305)
free base

>  <CAS> (305)
6882-68-4

>  <URL> (305)
http://selleckchem.com/products/sophoridine.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04072414082D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (306)
2038

>  <Formula> (306)
C20H16N2O5

>  <MolWeight> (306)
364.35144

>  <Cat> (306)
S3898

>  <Name> (306)
Hydroxy Camptothecine

>  <Synonyms> (306)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (306)
Topoisomerase

>  <Form> (306)
free base

>  <CAS> (306)
64439-81-2

>  <URL> (306)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/04072414082D

 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> (307)
2044

>  <Formula> (307)
C20H30O3

>  <MolWeight> (307)
318.4504

>  <Cat> (307)
S3905

>  <Name> (307)
Iso-Steviol

>  <Synonyms> (307)
N/A

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
27975-19-5

>  <URL> (307)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    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
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (308)
2056

>  <Formula> (308)
C16H12O3

>  <MolWeight> (308)
252.26468

>  <Cat> (308)
S4782

>  <Name> (308)
5-methoxyflavone

>  <Synonyms> (308)
N/A

>  <Target> (308)
DNA/RNA Synthesis

>  <Form> (308)
free base

>  <CAS> (308)
42079-78-7

>  <URL> (308)
http://selleckchem.com/products/5-methoxyflavone.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (309)
2070

>  <Formula> (309)
C10H14N2O5

>  <MolWeight> (309)
242.22856

>  <Cat> (309)
S4803

>  <Name> (309)
Thymidine (NSC 21548)

>  <Synonyms> (309)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (309)
DNA/RNA Synthesis

>  <Form> (309)
free base

>  <CAS> (309)
50-89-5

>  <URL> (309)
http://selleckchem.com/products/thymidine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (310)
2097

>  <Formula> (310)
C9H10N4O4

>  <MolWeight> (310)
238.2001

>  <Cat> (310)
S3988

>  <Name> (310)
Theophylline-7-acetic acid

>  <Synonyms> (310)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (310)
Adenosine Receptor

>  <Form> (310)
free base

>  <CAS> (310)
652-37-9

>  <URL> (310)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/04072414082D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    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
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (311)
2119

>  <Formula> (311)
C30H50O5

>  <MolWeight> (311)
490.715

>  <Cat> (311)
S4981

>  <Name> (311)
Cyclogalegenol

>  <Synonyms> (311)
Astramembrangenin, Cyclosieversigenin

>  <Target> (311)
Telomerase

>  <CAS> (311)
78574-94-4

>  <URL> (311)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (312)
2127

>  <Formula> (312)
C10H14O2

>  <MolWeight> (312)
166.21696

>  <Cat> (312)
S4990

>  <Name> (312)
TBHQ

>  <Synonyms> (312)
Tert-butylhydroquinone

>  <Target> (312)
Nrf2

>  <Form> (312)
free base

>  <CAS> (312)
1948-33-0

>  <URL> (312)
http://selleckchem.com/products/tbhq.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04072414082D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (313)
2142

>  <Formula> (313)
C23H38O

>  <MolWeight> (313)
330.54722

>  <Cat> (313)
S5006

>  <Name> (313)
Teprenone

>  <Synonyms> (313)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (313)
HSP (HSP90)

>  <CAS> (313)
6809-52-5

>  <URL> (313)
http://selleckchem.com/products/teprenone.html

$$$$
Sodium valproate.cdx
csChFnd80/04072414082D

 11 10  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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  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
    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (314)
2212

>  <Formula> (314)
C8H15NaO2

>  <MolWeight> (314)
166.19327

>  <Cat> (314)
S1168

>  <Name> (314)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (314)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (314)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (314)
Sodium salt

>  <CAS> (314)
1069-66-5

>  <URL> (314)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
Enrofloxacin.cdx
csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2238

>  <Formula> (315)
C19H22FN3O3

>  <MolWeight> (315)
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S3059

>  <Name> (315)
Enrofloxacin

>  <Synonyms> (315)
BAY-Vp2674, PD160788

>  <Target> (315)
Antibiotics

>  <Form> (315)
free base

>  <CAS> (315)
93106-60-6

>  <URL> (315)
http://selleckchem.com/products/enrofloxacin.html

$$$$
NU7026.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (316)
2246

>  <Formula> (316)
C17H15NO3

>  <MolWeight> (316)
281.3059

>  <Cat> (316)
S2893

>  <Name> (316)
NU7026

>  <Synonyms> (316)
LY293646

>  <Target> (316)
Apoptosis related,DNA-PK,PI3K

>  <Form> (316)
Free Base

>  <CAS> (316)
154447-35-5

>  <URL> (316)
http://selleckchem.com/products/nu7026.html

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csChFnd80/04072414082D

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2262

>  <Formula> (317)
C18H16N4O3S

>  <MolWeight> (317)
368.40964

>  <Cat> (317)
S8007

>  <Name> (317)
VE-821

>  <Synonyms> (317)
N/A

>  <Target> (317)
ATM/ATR

>  <Form> (317)
Free Base

>  <CAS> (317)
1232410-49-9

>  <URL> (317)
http://selleckchem.com/products/ve-821.html

$$$$
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csChFnd80/04072414082D

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>  <Mol_ID> (318)
2266

>  <Formula> (318)
C24H27N5O3

>  <MolWeight> (318)
433.50288

>  <Cat> (318)
S8001

>  <Name> (318)
Ricolinostat (ACY-1215)

>  <Synonyms> (318)
Rocilinostat

>  <Target> (318)
Apoptosis related,HDAC

>  <Form> (318)
free base

>  <CAS> (318)
1316214-52-4

>  <URL> (318)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
Tenovin-1.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (319)
2268

>  <Formula> (319)
C20H23N3O2S

>  <MolWeight> (319)
369.48052

>  <Cat> (319)
S8000

>  <Name> (319)
Tenovin-1

>  <Synonyms> (319)
N/A

>  <Target> (319)
Dehydrogenase,p53,Sirtuin

>  <Form> (319)
free base

>  <CAS> (319)
380315-80-0

>  <URL> (319)
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 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (324)
2314

>  <Formula> (324)
C22H22FN3O3

>  <MolWeight> (324)
395.4267832

>  <Cat> (324)
S7029

>  <Name> (324)
AZD2461

>  <Synonyms> (324)
N/A

>  <Target> (324)
PARP

>  <Form> (324)
free base

>  <CAS> (324)
1174043-16-3

>  <URL> (324)
http://selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/04072414082D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   14.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   15.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   15.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    3.5096    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 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
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (325)
2319

>  <Formula> (325)
C21H16N6O2S2

>  <MolWeight> (325)
448.52074

>  <Cat> (325)
S1118

>  <Name> (325)
XL147 analogue

>  <Synonyms> (325)
SAR245408

>  <Target> (325)
Apoptosis related,PI3K

>  <Form> (325)
Free Base

>  <CAS> (325)
956958-53-5

>  <URL> (325)
http://selleckchem.com/products/XL147.html

$$$$

csChFnd80/04072414082D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (326)
2321

>  <Formula> (326)
C20H19N5Na2O6

>  <MolWeight> (326)
471.3743

>  <Cat> (326)
S1135

>  <Name> (326)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (326)
LY-231514 disodium

>  <Target> (326)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (326)
Disodium salt

>  <CAS> (326)
150399-23-8

>  <URL> (326)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04072414082D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    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  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (327)
2322

>  <Formula> (327)
C9H12ClF2N3O4

>  <MolWeight> (327)
299.6590864

>  <Cat> (327)
S1149

>  <Name> (327)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (327)
NSC 613327,LY-188011 HCl

>  <Target> (327)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
122111-03-9

>  <URL> (327)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04072414082D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (328)
2323

>  <Formula> (328)
C16H15BrClN5O4S

>  <MolWeight> (328)
488.7434

>  <Cat> (328)
S1205

>  <Name> (328)
PIK-75 HCl

>  <Synonyms> (328)
N/A

>  <Target> (328)
DNA-PK,PI3K

>  <Form> (328)
Hydrochloride

>  <CAS> (328)
372196-77-5

>  <URL> (328)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/04072414082D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    9.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8112    7.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445    5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3103    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9625   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   10.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (329)
2325

>  <Formula> (329)
C55H85N17O25S4

>  <MolWeight> (329)
1512.6223

>  <Cat> (329)
S1214

>  <Name> (329)
Bleomycin (NSC125066) sulfate

>  <Synonyms> (329)
Blenoxane,NSC125066

>  <Target> (329)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (329)
Sulfate

>  <CAS> (329)
9041-93-4

>  <URL> (329)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/04072414082D

 15 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
2326

>  <Formula> (330)
C8H14N2O4Pt

>  <MolWeight> (330)
397.28576

>  <Cat> (330)
S1224

>  <Name> (330)
Oxaliplatin (NSC 266046)

>  <Synonyms> (330)
L-OHP, Eloxatin,NSC 266046

>  <Target> (330)
Autophagy,DNA alkylator,DNA/RNA Synthesis

>  <Form> (330)
free base

>  <CAS> (330)
61825-94-3

>  <URL> (330)
http://selleckchem.com/products/Eloxatin.html

$$$$
Camptothecine.cdx
csChFnd80/04072414082D

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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (331)
2328

>  <Formula> (331)
C20H16N2O4

>  <MolWeight> (331)
348.35204

>  <Cat> (331)
S1288

>  <Name> (331)
Camptothecin (NSC-100880)

>  <Synonyms> (331)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (331)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (331)
Free Base

>  <CAS> (331)
7689-03-4

>  <URL> (331)
http://selleckchem.com/products/Camptothecine.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/04072414082D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  8 14  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (332)
2332

>  <Formula> (332)
C20H24FN3O6S

>  <MolWeight> (332)
453.4844632

>  <Cat> (332)
S3058

>  <Name> (332)
Danofloxacin Mesylate

>  <Synonyms> (332)
CP-76136-27

>  <Target> (332)
Bacterial

>  <Form> (332)
Mesylate

>  <CAS> (332)
119478-55-6

>  <URL> (332)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/04072414082D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  6  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (333)
2334

>  <Formula> (333)
C14H6O8

>  <MolWeight> (333)
302.19264

>  <Cat> (333)
S1327

>  <Name> (333)
Ellagic acid

>  <Synonyms> (333)
Elagostasine, Gallogen

>  <Target> (333)
Topoisomerase

>  <Form> (333)
free base

>  <CAS> (333)
476-66-4

>  <URL> (333)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Mizoribine.cdx
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 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
M  END
>  <Mol_ID> (334)
2342

>  <Formula> (334)
C9H13N3O6

>  <MolWeight> (334)
259.21602

>  <Cat> (334)
S1384

>  <Name> (334)
Mizoribine

>  <Synonyms> (334)
Bredinin, NSC 289637,HE 69

>  <Target> (334)
DNA/RNA Synthesis,HCV

>  <Form> (334)
free base

>  <CAS> (334)
50924-49-7

>  <URL> (334)
http://selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (335)
2346

>  <Formula> (335)
C17H19FN4O4

>  <MolWeight> (335)
362.3555632

>  <Cat> (335)
S1464

>  <Name> (335)
Marbofloxacin

>  <Synonyms> (335)
N/A

>  <Target> (335)
Topoisomerase

>  <Form> (335)
free base

>  <CAS> (335)
115550-35-1

>  <URL> (335)
http://selleckchem.com/products/Marbofloxacin.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (336)
2350

>  <Formula> (336)
C16H18FN3O3

>  <MolWeight> (336)
319.3308232

>  <Cat> (336)
S1509

>  <Name> (336)
Norfloxacin

>  <Synonyms> (336)
MK-0366

>  <Target> (336)
Topoisomerase

>  <Form> (336)
free base

>  <CAS> (336)
70458-96-7

>  <URL> (336)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (337)
2351

>  <Formula> (337)
C8H14N3O6P

>  <MolWeight> (337)
279.187021

>  <Cat> (337)
S1516

>  <Name> (337)
Cidofovir

>  <Synonyms> (337)
HPMPC,Vistide,GS 0504

>  <Target> (337)
CMV,DNA/RNA Synthesis

>  <Form> (337)
Free Base

>  <CAS> (337)
113852-37-2

>  <URL> (337)
http://selleckchem.com/products/Cidofovir.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (338)
2361

>  <Formula> (338)
C9H13N3O5

>  <MolWeight> (338)
243.21662

>  <Cat> (338)
S1648

>  <Name> (338)
Cytarabine (U-19920A)

>  <Synonyms> (338)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (338)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (338)
free base

>  <CAS> (338)
147-94-4

>  <URL> (338)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/04072414082D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (339)
2367

>  <Formula> (339)
C4H7NaO2

>  <MolWeight> (339)
110.08695

>  <Cat> (339)
S1999

>  <Name> (339)
Sodium butyrate

>  <Synonyms> (339)
NaB, Butanoic acid sodium salt

>  <Target> (339)
Apoptosis related,Autophagy,HDAC

>  <Form> (339)
Sodium Salt

>  <CAS> (339)
156-54-7

>  <URL> (339)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/04072414082D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    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    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4184    4.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (340)
2390

>  <Formula> (340)
C17H20ClF2N3O3

>  <MolWeight> (340)
387.8088064

>  <Cat> (340)
S2539

>  <Name> (340)
Lomefloxacin HCl

>  <Synonyms> (340)
N/A

>  <Target> (340)
Antibiotics

>  <Form> (340)
Hydrochloride

>  <CAS> (340)
98079-52-8

>  <URL> (340)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04072414082D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 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
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (341)
2396

>  <Formula> (341)
C25H19NO3S

>  <MolWeight> (341)
413.48826

>  <Cat> (341)
S2638

>  <Name> (341)
NU7441 (KU-57788)

>  <Synonyms> (341)
N/A

>  <Target> (341)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (341)
free base

>  <CAS> (341)
503468-95-9

>  <URL> (341)
http://selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (342)
2398

>  <Formula> (342)
C10H12N10O4S

>  <MolWeight> (342)
368.33188

>  <Cat> (342)
S1982

>  <Name> (342)
Adenine sulfate

>  <Synonyms> (342)
Adenine hemisulfate

>  <Target> (342)
DNA/RNA Synthesis

>  <Form> (342)
Sulfate

>  <CAS> (342)
321-30-2

>  <URL> (342)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (343)
2401

>  <Formula> (343)
C12H20ClN3O

>  <MolWeight> (343)
257.7597

>  <Cat> (343)
S1995

>  <Name> (343)
Procarbazine HCl

>  <Synonyms> (343)
NSC-77213 HCl

>  <Target> (343)
DNA/RNA Synthesis

>  <Form> (343)
Hydrochloride

>  <CAS> (343)
366-70-1

>  <URL> (343)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
CCT137690.cdx
csChFnd80/04072414082D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (344)
2414

>  <Formula> (344)
C26H31BrN8O

>  <MolWeight> (344)
551.48134

>  <Cat> (344)
S2744

>  <Name> (344)
CCT137690

>  <Synonyms> (344)
N/A

>  <Target> (344)
Aurora Kinase

>  <Form> (344)
Free Base

>  <CAS> (344)
1095382-05-0

>  <URL> (344)
http://selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (345)
2415

>  <Formula> (345)
C12H7F2NO3S2

>  <MolWeight> (345)
315.3156864

>  <Cat> (345)
S7133

>  <Name> (345)
P22077

>  <Synonyms> (345)
N/A

>  <Target> (345)
DUB

>  <Form> (345)
free base

>  <CAS> (345)
1247819-59-5

>  <URL> (345)
http://selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (346)
2416

>  <Formula> (346)
C7H5N5S2

>  <MolWeight> (346)
223.2781

>  <Cat> (346)
S7130

>  <Name> (346)
PR-619

>  <Synonyms> (346)
N/A

>  <Target> (346)
Autophagy,DUB

>  <Form> (346)
free base

>  <CAS> (346)
2645-32-1

>  <URL> (346)
http://selleckchem.com/products/pr-619.html

$$$$

csChFnd80/04072414082D

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M  END
>  <Mol_ID> (347)
2423

>  <Formula> (347)
C26H24N6O4S

>  <MolWeight> (347)
516.57156

>  <Cat> (347)
S4236

>  <Name> (347)
Proflavine Hemisulfate

>  <Synonyms> (347)
N/A

>  <Target> (347)
Anti-infection,DNA/RNA Synthesis

>  <Form> (347)
Sulfate

>  <CAS> (347)
1811-28-5

>  <URL> (347)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
DBeQ.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (348)
2428

>  <Formula> (348)
C22H20N4

>  <MolWeight> (348)
340.421

>  <Cat> (348)
S7199

>  <Name> (348)
DBeQ

>  <Synonyms> (348)
JRF 12

>  <Target> (348)
p97

>  <Form> (348)
free base

>  <CAS> (348)
177355-84-9

>  <URL> (348)
http://selleckchem.com/products/dbeq.html

$$$$
BI-847325.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (349)
2434

>  <Formula> (349)
C29H28N4O2

>  <MolWeight> (349)
464.55822

>  <Cat> (349)
S7843

>  <Name> (349)
BI-847325

>  <Synonyms> (349)
N/A

>  <Target> (349)
Aurora Kinase,MEK

>  <Form> (349)
free base

>  <CAS> (349)
1207293-36-4

>  <URL> (349)
http://selleckchem.com/products/bi-847325.html

$$$$
G007-LK.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (350)
2448

>  <Formula> (350)
C25H16ClN7O3S

>  <MolWeight> (350)
529.95764

>  <Cat> (350)
S7239

>  <Name> (350)
G007-LK

>  <Synonyms> (350)
N/A

>  <Target> (350)
PARP

>  <Form> (350)
free base

>  <CAS> (350)
1380672-07-0

>  <URL> (350)
http://selleckchem.com/products/g007-lk.html

$$$$
AI-10-49.cdx
csChFnd80/04072414082D

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>  <Target> (351)
Others

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Free Base

>  <CAS> (351)
1256094-72-0

>  <URL> (351)
http://selleckchem.com/products/ai-10-49.html

$$$$
TH287.cdx
csChFnd80/04072414082D

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TH287

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N/A

>  <Target> (352)
MTH1,NUDIX

>  <Form> (352)
free base

>  <CAS> (352)
1609960-30-6

>  <URL> (352)
http://selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (353)
2463

>  <Formula> (353)
C8H6N2S3

>  <MolWeight> (353)
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S7864

>  <Name> (353)
Oltipraz

>  <Synonyms> (353)
N/A

>  <Target> (353)
Nrf2

>  <Form> (353)
free base

>  <CAS> (353)
64224-21-1

>  <URL> (353)
http://selleckchem.com/products/oltipraz.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (354)
2465

>  <Formula> (354)
C9H11BrN2O5

>  <MolWeight> (354)
307.09804

>  <Cat> (354)
S7918

>  <Name> (354)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (354)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (354)
DNA/RNA Synthesis

>  <Form> (354)
free base

>  <CAS> (354)
59-14-3

>  <URL> (354)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
Oleuropein.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (355)
2472

>  <Formula> (355)
C25H32O13

>  <MolWeight> (355)
540.51378

>  <Cat> (355)
S7867

>  <Name> (355)
Oleuropein

>  <Synonyms> (355)
N/A

>  <Target> (355)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (355)
free base

>  <CAS> (355)
32619-42-4

>  <URL> (355)
http://selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/04072414082D

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>  <Mol_ID> (356)
2475

>  <Formula> (356)
C20H18FNO4

>  <MolWeight> (356)
355.3596232

>  <Cat> (356)
S7262

>  <Name> (356)
Vidofludimus

>  <Synonyms> (356)
SC12267, 4SC-101

>  <Target> (356)
COVID-19,Dehydrogenase

>  <Form> (356)
free base

>  <CAS> (356)
717824-30-1

>  <URL> (356)
http://selleckchem.com/products/vidofludimus.html

$$$$
AZD6738.cdx
csChFnd80/04072414082D

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2483

>  <Formula> (357)
C20H24N6O2S

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412.50856

>  <Cat> (357)
S7693

>  <Name> (357)
Ceralasertib (AZD6738)

>  <Synonyms> (357)
N/A

>  <Target> (357)
ATM/ATR

>  <Form> (357)
free base

>  <CAS> (357)
1352226-88-0

>  <URL> (357)
http://selleckchem.com/products/azd6738.html

$$$$
SirReal2.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (358)
2493

>  <Formula> (358)
C22H20N4OS2

>  <MolWeight> (358)
420.5504

>  <Cat> (358)
S7845

>  <Name> (358)
SirReal2

>  <Synonyms> (358)
N/A

>  <Target> (358)
Sirtuin

>  <Form> (358)
free base

>  <CAS> (358)
709002-46-0

>  <URL> (358)
http://selleckchem.com/products/sirreal2.html

$$$$
BAY 1895344.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (359)
2500

>  <Formula> (359)
C20H22ClN7O

>  <MolWeight> (359)
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>  <Cat> (359)
S8666

>  <Name> (359)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (359)
BAY-1895344 HCl

>  <Target> (359)
ATM/ATR

>  <Form> (359)
hydrochloride

>  <CAS> (359)
1876467-74-1(free base)

>  <URL> (359)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
S5121 Phytol.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (360)
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>  <Formula> (360)
C20H40O

>  <MolWeight> (360)
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>  <Cat> (360)
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Phytol

>  <Synonyms> (360)
Trans-Phytol

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PPAR

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free base

>  <CAS> (360)
150-86-7

>  <URL> (360)
http://selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04072414082D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
2507

>  <Formula> (361)
C8H16O2

>  <MolWeight> (361)
144.21144

>  <Cat> (361)
S3944

>  <Name> (361)
Valproic acid (VPA)

>  <Synonyms> (361)
2-Propylvaleric Acid, Valproate

>  <Target> (361)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (361)
free base

>  <CAS> (361)
99-66-1

>  <URL> (361)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (362)
2532

>  <Formula> (362)
C18H24O

>  <MolWeight> (362)
256.38256

>  <Cat> (362)
S3813

>  <Name> (362)
Bakuchiol

>  <Synonyms> (362)
(S)-(+)-Bakuchiol

>  <Target> (362)
Immunology & Inflammation related

>  <Form> (362)
free base

>  <CAS> (362)
10309-37-2

>  <URL> (362)
http://selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/04072414082D

 34 36  0  0  0  0  0  0  0  0999 V2000
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   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (363)
2533

>  <Formula> (363)
C27H30N4O3

>  <MolWeight> (363)
458.5521

>  <Cat> (363)
S8495

>  <Name> (363)
WT161

>  <Synonyms> (363)
N/A

>  <Target> (363)
Apoptosis related,HDAC

>  <Form> (363)
free base

>  <CAS> (363)
1206731-57-8

>  <URL> (363)
http://selleckchem.com/products/wt161.html

$$$$
192441-08-0.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
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  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
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 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (364)
2544

>  <Formula> (364)
C10H8BrN5OS

>  <MolWeight> (364)
326.17242

>  <Cat> (364)
S8056

>  <Name> (364)
Lomeguatrib

>  <Synonyms> (364)
PaTrin-2

>  <Target> (364)
DNA alkylator

>  <Form> (364)
free base

>  <CAS> (364)
192441-08-0

>  <URL> (364)
http://selleckchem.com/products/lomeguatrib.html

$$$$
brefeldin A.cdx
csChFnd80/04072414082D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (365)
2554

>  <Formula> (365)
C16H24O4

>  <MolWeight> (365)
280.35936

>  <Cat> (365)
S7046

>  <Name> (365)
Brefeldin A

>  <Synonyms> (365)
BFA, Cyanein, Decumbin

>  <Target> (365)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (365)
free base

>  <CAS> (365)
20350-15-6

>  <URL> (365)
http://selleckchem.com/products/brefeldin-a.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04072414082D

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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (366)
2560

>  <Formula> (366)
C16H10BrN3O2

>  <MolWeight> (366)
356.1735

>  <Cat> (366)
S7198

>  <Name> (366)
BIO

>  <Synonyms> (366)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (366)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (366)
free base

>  <CAS> (366)
667463-62-9

>  <URL> (366)
http://selleckchem.com/products/bio.html

$$$$

csChFnd80/04072414082D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5193    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (367)
2561

>  <Formula> (367)
C18H19Na2O8P

>  <MolWeight> (367)
440.291961

>  <Cat> (367)
S7204

>  <Name> (367)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (367)
CA 4DP

>  <Target> (367)
Apoptosis related,Microtubule Associated

>  <Form> (367)
Disodium salt

>  <CAS> (367)
168555-66-6

>  <URL> (367)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
RGFP966.cdx
csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (368)
2565

>  <Formula> (368)
C21H19FN4O

>  <MolWeight> (368)
362.4001632

>  <Cat> (368)
S7229

>  <Name> (368)
RGFP966

>  <Synonyms> (368)
N/A

>  <Target> (368)
HDAC

>  <Form> (368)
free base

>  <CAS> (368)
1396841-57-8

>  <URL> (368)
http://selleckchem.com/products/rgfp966.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2568

>  <Formula> (369)
C15H14O3

>  <MolWeight> (369)
242.26986

>  <Cat> (369)
S7261

>  <Name> (369)
Beta-Lapachone

>  <Synonyms> (369)
¦Â-Lapachone, ARQ-501

>  <Target> (369)
Topoisomerase

>  <Form> (369)
free base

>  <CAS> (369)
4707-32-8

>  <URL> (369)
http://selleckchem.com/products/beta-lapachone.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    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
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (370)
2574

>  <Formula> (370)
C14H11Cl3N2O3

>  <MolWeight> (370)
361.60774

>  <Cat> (370)
S8077

>  <Name> (370)
RI-1

>  <Synonyms> (370)
RAD51 inhibitor 1

>  <Target> (370)
RAD51

>  <Form> (370)
free base

>  <CAS> (370)
415713-60-9

>  <URL> (370)
http://selleckchem.com/products/ri-1.html

$$$$
SRPIN340.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  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  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (371)
2580

>  <Formula> (371)
C18H18F3N3O

>  <MolWeight> (371)
349.3502296

>  <Cat> (371)
S7270

>  <Name> (371)
SRPIN340

>  <Synonyms> (371)
N/A

>  <Target> (371)
Serine/threonin kinase

>  <Form> (371)
free base

>  <CAS> (371)
218156-96-8

>  <URL> (371)
http://selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (372)
2581

>  <Formula> (372)
C30H22N4O2

>  <MolWeight> (372)
470.52128

>  <Cat> (372)
S8050

>  <Name> (372)
ETP-46464

>  <Synonyms> (372)
N/A

>  <Target> (372)
ATM/ATR,mTOR

>  <Form> (372)
free base

>  <CAS> (372)
1345675-02-6

>  <URL> (372)
http://selleckchem.com/products/etp-46464.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (373)
2602

>  <Formula> (373)
C34H48Na2O7

>  <MolWeight> (373)
614.72026

>  <Cat> (373)
S4368

>  <Name> (373)
Carbenoxolone Sodium

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
disodiuM

>  <CAS> (373)
7421-40-1

>  <URL> (373)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (374)
2605

>  <Formula> (374)
C12H10N2O5

>  <MolWeight> (374)
262.2182

>  <Cat> (374)
S4361

>  <Name> (374)
Cinoxacin

>  <Synonyms> (374)
N/A

>  <Target> (374)
Bacterial

>  <CAS> (374)
28657-80-9

>  <URL> (374)
http://selleckchem.com/products/cinoxacin.html

$$$$
TAK-632.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (375)
2648

>  <Formula> (375)
C27H18F4N4O3S

>  <MolWeight> (375)
554.5154328

>  <Cat> (375)
S7291

>  <Name> (375)
TAK-632

>  <Synonyms> (375)
N/A

>  <Target> (375)
Raf

>  <Form> (375)
free base

>  <CAS> (375)
1228591-30-7

>  <URL> (375)
http://selleckchem.com/products/tak-632.html

$$$$
GSK2606414.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (376)
2651

>  <Formula> (376)
C24H20F3N5O

>  <MolWeight> (376)
451.4437096

>  <Cat> (376)
S7307

>  <Name> (376)
GSK2606414

>  <Synonyms> (376)
N/A

>  <Target> (376)
Apoptosis related,Autophagy,PERK

>  <Form> (376)
free base

>  <CAS> (376)
1337531-36-8

>  <URL> (376)
http://selleckchem.com/products/gsk2606414.html

$$$$
Rilpivirine.cdx
csChFnd80/04072414082D

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 28  6  1  0  0  0  0
 15  7  2  0  0  0  0
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  8 10  3  0  0  0  0
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M  END
>  <Mol_ID> (377)
2659

>  <Formula> (377)
C22H18N6

>  <MolWeight> (377)
366.41852

>  <Cat> (377)
S7303

>  <Name> (377)
Rilpivirine

>  <Synonyms> (377)
R278474, TMC278, DB08864

>  <Target> (377)
Reverse Transcriptase

>  <Form> (377)
free base

>  <CAS> (377)
500287-72-9

>  <URL> (377)
http://selleckchem.com/products/rilpivirine.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (378)
2662

>  <Formula> (378)
C20H25N3O2

>  <MolWeight> (378)
339.4314

>  <Cat> (378)
S7292

>  <Name> (378)
RG2833 (RGFP109)

>  <Synonyms> (378)
N/A

>  <Target> (378)
HDAC

>  <Form> (378)
free base

>  <CAS> (378)
1215493-56-3

>  <URL> (378)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
NMS-873.cdx
csChFnd80/04072414082D

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ATM/ATR

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free base

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1233339-22-4

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http://selleckchem.com/products/az20.html

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1232416-25-9

>  <URL> (382)
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1337532-29-2

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N/A

>  <Target> (384)
Aurora Kinase

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free base

>  <CAS> (384)
885325-71-3

>  <URL> (384)
http://selleckchem.com/products/mk-8745.html

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4EGI-1

>  <Synonyms> (385)
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>  <Target> (385)
Apoptosis related,eIF,mTOR

>  <Form> (385)
free base

>  <CAS> (385)
315706-13-9

>  <URL> (385)
http://selleckchem.com/products/4egi-1.html

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N/A

>  <Target> (386)
CDK

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free base

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1211441-98-3

>  <URL> (386)
http://selleckchem.com/products/lee011.html

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1445251-22-8

>  <URL> (387)
http://selleckchem.com/products/me0328.html

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N/A

>  <Target> (388)
Microtubule Associated

>  <Form> (388)
free base

>  <CAS> (388)
1594094-64-0

>  <URL> (388)
http://selleckchem.com/products/cw069.html

$$$$
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csChFnd80/04072414082D

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C17H13Br2N5OS

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PTC-209

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N/A

>  <Target> (389)
BMI-1

>  <Form> (389)
Free Base

>  <CAS> (389)
315704-66-6

>  <URL> (389)
http://selleckchem.com/products/ptc-209.html

$$$$
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csChFnd80/04072414082D

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2701

>  <Formula> (390)
C18H15Cl4N3OS

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S7437

>  <Name> (390)
Sal003

>  <Synonyms> (390)
N/A

>  <Target> (390)
eIF,PERK,phosphatase

>  <Form> (390)
free base

>  <CAS> (390)
1164470-53-4

>  <URL> (390)
http://selleckchem.com/products/sal003.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04072414082D

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Triapine

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3-AP

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DNA/RNA Synthesis,RNR

>  <Form> (391)
free base

>  <CAS> (391)
200933-27-3

>  <URL> (391)
http://selleckchem.com/products/triapine.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (392)
2705

>  <Formula> (392)
C9H6N2O4

>  <MolWeight> (392)
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>  <Cat> (392)
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>  <Name> (392)
CRT0044876

>  <Synonyms> (392)
NSC 69877,7-NO2-ICA

>  <Target> (392)
DNA/RNA Synthesis

>  <Form> (392)
free base

>  <CAS> (392)
6960-45-8

>  <URL> (392)
http://selleckchem.com/products/crt0044876.html

$$$$
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csChFnd80/04072414082D

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free base

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1403783-31-2

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http://selleckchem.com/products/nexturastat-a.html

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free base

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1088965-37-0

>  <URL> (395)
http://selleckchem.com/products/gsk923295.html

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free base

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838818-26-1

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1572414-83-5

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free base

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1073485-20-7

>  <URL> (399)
http://selleckchem.com/products/ldc000067.html

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1234480-50-2

>  <URL> (400)
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>  <Mol_ID> (401)
2768

>  <Formula> (401)
C22H18N4O2S3

>  <MolWeight> (401)
466.59892

>  <Cat> (401)
S7085

>  <Name> (401)
IWP-2

>  <Synonyms> (401)
N/A

>  <Target> (401)
Casein Kinase,Wnt/beta-catenin

>  <Form> (401)
Free Base

>  <CAS> (401)
686770-61-6

>  <URL> (401)
http://selleckchem.com/products/iwp-2.html

$$$$
FH535.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (402)
2778

>  <Formula> (402)
C13H10Cl2N2O4S

>  <MolWeight> (402)
361.2005

>  <Cat> (402)
S7484

>  <Name> (402)
FH535

>  <Synonyms> (402)
N/A

>  <Target> (402)
PPAR,Wnt/beta-catenin

>  <Form> (402)
free base

>  <CAS> (402)
108409-83-2

>  <URL> (402)
http://selleckchem.com/products/fh535.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (403)
2780

>  <Formula> (403)
C22H31Cl2N7O5

>  <MolWeight> (403)
544.43144

>  <Cat> (403)
S7417

>  <Name> (403)
Puromycin (CL13900) 2HCl

>  <Synonyms> (403)
N/A

>  <Target> (403)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (403)
Dihydrochloride

>  <CAS> (403)
58-58-2

>  <URL> (403)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (404)
2781

>  <Formula> (404)
C25H21F3N4O3S

>  <MolWeight> (404)
514.5194496

>  <Cat> (404)
S7324

>  <Name> (404)
TMP269

>  <Synonyms> (404)
N/A

>  <Target> (404)
HDAC

>  <Form> (404)
free base

>  <CAS> (404)
1314890-29-3

>  <URL> (404)
http://selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/04072414082D

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 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (405)
2782

>  <Formula> (405)
C18H18N4O3S2

>  <MolWeight> (405)
402.49052

>  <Cat> (405)
S7546

>  <Name> (405)
Pritelivir (BAY 57-1293)

>  <Synonyms> (405)
AIC316

>  <Target> (405)
DNA/RNA Synthesis,HSV

>  <Form> (405)
free base

>  <CAS> (405)
348086-71-5

>  <URL> (405)
http://selleckchem.com/products/bay-57-1293.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04072414082D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 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
    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
    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 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
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (406)
2808

>  <Formula> (406)
C20H18FN5O2

>  <MolWeight> (406)
379.3876232

>  <Cat> (406)
S7097

>  <Name> (406)
HSP990 (NVP-HSP990)

>  <Synonyms> (406)
N/A

>  <Target> (406)
Apoptosis related,HSP (HSP90)

>  <Form> (406)
free base

>  <CAS> (406)
934343-74-5

>  <URL> (406)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/04072414082D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (407)
2813

>  <Formula> (407)
C15H22N2O3

>  <MolWeight> (407)
278.34678

>  <Cat> (407)
S7595

>  <Name> (407)
Santacruzamate A (CAY10683)

>  <Synonyms> (407)
N/A

>  <Target> (407)
HDAC

>  <Form> (407)
free base

>  <CAS> (407)
1477949-42-0

>  <URL> (407)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
NMS-P937.cdx
csChFnd80/04072414082D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.1355   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   11.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   13.9628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    6.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1978    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    3.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    5.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5569    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
  1  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (408)
2815

>  <Formula> (408)
C24H27F3N8O3

>  <MolWeight> (408)
532.5181896

>  <Cat> (408)
S7255

>  <Name> (408)
Onvansertib (NMS-P937)

>  <Synonyms> (408)
PCM-075, NMS1286937

>  <Target> (408)
Apoptosis related,PLK

>  <Form> (408)
free base

>  <CAS> (408)
1034616-18-6

>  <URL> (408)
http://selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Tasquinimod .cdx
csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 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
    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
    6.0622    1.4000    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
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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 N   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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  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 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (409)
2829

>  <Formula> (409)
C20H17F3N2O4

>  <MolWeight> (409)
406.3551896

>  <Cat> (409)
S7617

>  <Name> (409)
Tasquinimod

>  <Synonyms> (409)
ABR-215050

>  <Target> (409)
HDAC

>  <Form> (409)
free base

>  <CAS> (409)
254964-60-8

>  <URL> (409)
http://selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (410)
2830

>  <Formula> (410)
C23H13Cl2N3O2

>  <MolWeight> (410)
434.27422

>  <Cat> (410)
S7577

>  <Name> (410)
AGK2

>  <Synonyms> (410)
N/A

>  <Target> (410)
Sirtuin

>  <Form> (410)
free base

>  <CAS> (410)
304896-28-4

>  <URL> (410)
http://selleckchem.com/products/agk2.html

$$$$
Splitomicin.cdx
csChFnd80/04072414082D

 15 17  0  0  0  0  0  0  0  0999 V2000
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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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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (411)
2836

>  <Formula> (411)
C13H10O2

>  <MolWeight> (411)
198.2173

>  <Cat> (411)
S7593

>  <Name> (411)
Splitomicin

>  <Synonyms> (411)
N/A

>  <Target> (411)
HDAC

>  <Form> (411)
free base

>  <CAS> (411)
5690-03-9

>  <URL> (411)
http://selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/04072414082D

 32 37  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 17  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (412)
2838

>  <Formula> (412)
C27H27N5

>  <MolWeight> (412)
421.53678

>  <Cat> (412)
S7343

>  <Name> (412)
URMC-099

>  <Synonyms> (412)
N/A

>  <Target> (412)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (412)
free base

>  <CAS> (412)
1229582-33-5

>  <URL> (412)
http://selleckchem.com/products/urmc-099.html

$$$$
Remodelin.cdx
csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  9  1  0  0  0  0
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 13  9  1  0  0  0  0
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 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (413)
2843

>  <Formula> (413)
C15H15BrN4S

>  <MolWeight> (413)
363.2754

>  <Cat> (413)
S7641

>  <Name> (413)
Remodelin hydrobromide

>  <Synonyms> (413)
Remodelin HBr

>  <Target> (413)
Histone Acetyltransferase

>  <Form> (413)
hydrobromide

>  <CAS> (413)
1622921-15-6

>  <URL> (413)
http://selleckchem.com/products/remodelin.html

$$$$
PJ34.cdx
csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (414)
2853

>  <Formula> (414)
C17H18ClN3O2

>  <MolWeight> (414)
331.79672

>  <Cat> (414)
S7300

>  <Name> (414)
PJ34 HCl

>  <Synonyms> (414)
N/A

>  <Target> (414)
PARP

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
344458-15-7

>  <URL> (414)
http://selleckchem.com/products/pj34-hcl.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/04072414082D

 31 31  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (415)
2857

>  <Formula> (415)
C17H27ClN8O5

>  <MolWeight> (415)
458.89988

>  <Cat> (415)
S7419

>  <Name> (415)
Blasticidin S HCl

>  <Synonyms> (415)
N/A

>  <Target> (415)
Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (415)
hydrochloride salt

>  <CAS> (415)
3513-03-9

>  <URL> (415)
http://selleckchem.com/products/blasticidin-s-hcl.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04072414082D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (416)
2863

>  <Formula> (416)
C18H28ClN3O5S

>  <MolWeight> (416)
433.95002

>  <Cat> (416)
S4430

>  <Name> (416)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (416)
HCQ

>  <Target> (416)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (416)
Sulfate

>  <CAS> (416)
747-36-4

>  <URL> (416)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
DTP3.cdx
csChFnd80/04072414082D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    0.0000 O   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
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   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (417)
2868

>  <Formula> (417)
C26H35N7O5

>  <MolWeight> (417)
525.6

>  <Cat> (417)
S7637

>  <Name> (417)
DTP3

>  <Synonyms> (417)
N/A

>  <Target> (417)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (417)
free base

>  <CAS> (417)
1809784-29-9

>  <URL> (417)
http://selleckchem.com/products/dtp3.html

$$$$
YK-4-279.cdx
csChFnd80/04072414082D

 24 26  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
    1.2124    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1889    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    8.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  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  5  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (418)
2881

>  <Formula> (418)
C17H13Cl2NO4

>  <MolWeight> (418)
366.19542

>  <Cat> (418)
S7679

>  <Name> (418)
YK-4-279

>  <Synonyms> (418)
N/A

>  <Target> (418)
DNA/RNA Synthesis

>  <Form> (418)
free base

>  <CAS> (418)
1037184-44-3

>  <URL> (418)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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> (419)
2882

>  <Formula> (419)
C21H27N7O

>  <MolWeight> (419)
393.48538

>  <Cat> (419)
S7588

>  <Name> (419)
Reversine

>  <Synonyms> (419)
N/A

>  <Target> (419)
Adenosine Receptor,Aurora Kinase

>  <Form> (419)
free base

>  <CAS> (419)
656820-32-5

>  <URL> (419)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (420)
2883

>  <Formula> (420)
C22H30N4O6

>  <MolWeight> (420)
446.4968

>  <Cat> (420)
S7596

>  <Name> (420)
CAY10603

>  <Synonyms> (420)
BML-281

>  <Target> (420)
HDAC

>  <Form> (420)
free base

>  <CAS> (420)
1045792-66-2

>  <URL> (420)
http://selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (421)
2884

>  <Formula> (421)
C13H11N3O2

>  <MolWeight> (421)
241.24534

>  <Cat> (421)
S7636

>  <Name> (421)
SU9516

>  <Synonyms> (421)
N/A

>  <Target> (421)
CDK

>  <Form> (421)
free base

>  <CAS> (421)
377090-84-1

>  <URL> (421)
http://selleckchem.com/products/su9516.html

$$$$
LMK-235.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (422)
2887

>  <Formula> (422)
C15H22N2O4

>  <MolWeight> (422)
294.34618

>  <Cat> (422)
S7569

>  <Name> (422)
LMK-235

>  <Synonyms> (422)
N/A

>  <Target> (422)
HDAC

>  <Form> (422)
free base

>  <CAS> (422)
1418033-25-6

>  <URL> (422)
http://selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (423)
2889

>  <Formula> (423)
C21H20N4O2

>  <MolWeight> (423)
360.4091

>  <Cat> (423)
S7718

>  <Name> (423)
BMH-21

>  <Synonyms> (423)
N/A

>  <Target> (423)
DNA/RNA Synthesis

>  <Form> (423)
free base

>  <CAS> (423)
896705-16-1

>  <URL> (423)
http://selleckchem.com/products/bmh-21.html

$$$$
HPOB.cdx
csChFnd80/04072414082D

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C17H18N2O4

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HPOB

>  <Synonyms> (424)
N/A

>  <Target> (424)
HDAC

>  <Form> (424)
free base

>  <CAS> (424)
1429651-50-2

>  <URL> (424)
http://selleckchem.com/products/hpob.html

$$$$
4SC-202.cdx
csChFnd80/04072414082D

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2899

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C23H21N5O3S

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S7555

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Domatinostat (4SC-202)

>  <Synonyms> (425)
N/A

>  <Target> (425)
HDAC

>  <Form> (425)
free base

>  <CAS> (425)
910462-43-0

>  <URL> (425)
http://selleckchem.com/products/4sc-202.html

$$$$
TH588.cdx
csChFnd80/04072414082D

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2900

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N/A

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MTH1,NUDIX

>  <Form> (426)
free base

>  <CAS> (426)
1609960-31-7

>  <URL> (426)
http://selleckchem.com/products/th588.html

$$$$
PI-3065.cdx
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>  <Mol_ID> (427)
2904

>  <Formula> (427)
C27H31FN6OS

>  <MolWeight> (427)
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>  <Cat> (427)
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>  <Name> (427)
PI-3065

>  <Synonyms> (427)
N/A

>  <Target> (427)
PI3K

>  <Form> (427)
free base

>  <CAS> (427)
955977-50-1

>  <URL> (427)
http://selleckchem.com/products/pi-3065.html

$$$$
SBE 13 hydrochloride.cdx
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (428)
2908

>  <Formula> (428)
C24H28Cl2N2O4

>  <MolWeight> (428)
479.39612

>  <Cat> (428)
S7720

>  <Name> (428)
SBE 13 HCl

>  <Synonyms> (428)
N/A

>  <Target> (428)
PLK

>  <Form> (428)
hydrochloride

>  <CAS> (428)
1052532-15-6

>  <URL> (428)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
LFM-A13.cdx
csChFnd80/04072414082D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
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 12 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (429)
2912

>  <Formula> (429)
C11H8Br2N2O2

>  <MolWeight> (429)
360.00142

>  <Cat> (429)
S7734

>  <Name> (429)
LFM-A13

>  <Synonyms> (429)
N/A

>  <Target> (429)
BTK

>  <Form> (429)
free base

>  <CAS> (429)
244240-24-2

>  <URL> (429)
http://selleckchem.com/products/lfm-a13.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04072414082D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293    4.1867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2820    5.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
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  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
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 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
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 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (430)
2933

>  <Formula> (430)
C20H19N5Na2O6R

>  <MolWeight> (430)
471.3743

>  <Cat> (430)
S7785

>  <Name> (430)
Pemetrexed Disodium Hydrate

>  <Synonyms> (430)
LY-231514 Disodium Hydrate

>  <Target> (430)
Apoptosis related,Autophagy,DHFR

>  <Form> (430)
Disodium Hydrate

>  <CAS> (430)
357166-30-4

>  <URL> (430)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04072414082D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 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
M  END
>  <Mol_ID> (431)
2942

>  <Formula> (431)
C24H30ClN7O2

>  <MolWeight> (431)
483.9937

>  <Cat> (431)
S1116

>  <Name> (431)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (431)
N/A

>  <Target> (431)
CDK

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
827022-32-2

>  <URL> (431)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/04072414082D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
2943

>  <Formula> (432)
C26H35N7O6S

>  <MolWeight> (432)
573.6644

>  <Cat> (432)
S1579

>  <Name> (432)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (432)
N/A

>  <Target> (432)
CDK

>  <Form> (432)
Isethionate

>  <CAS> (432)
827022-33-3

>  <URL> (432)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (433)
2944

>  <Formula> (433)
C21H22Cl2FN5O

>  <MolWeight> (433)
450.3366832

>  <Cat> (433)
S7505

>  <Name> (433)
(S)-crizotinib

>  <Synonyms> (433)
N/A

>  <Target> (433)
MTH1,NUDIX

>  <Form> (433)
free base

>  <CAS> (433)
1374356-45-2

>  <URL> (433)
http://selleckchem.com/products/s-crizotinib.html

$$$$
Combretastatin A4.cdx
csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (434)
2948

>  <Formula> (434)
C18H20O5

>  <MolWeight> (434)
316.3484

>  <Cat> (434)
S7783

>  <Name> (434)
Combretastatin A4

>  <Synonyms> (434)
N/A

>  <Target> (434)
Microtubule Associated

>  <Form> (434)
free base

>  <CAS> (434)
117048-59-6

>  <URL> (434)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/04072414082D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 26 22  2  0  0  0  0
 24 27  1  0  0  0  0
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 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (435)
2949

>  <Formula> (435)
C26H24N6O2S2

>  <MolWeight> (435)
516.63776

>  <Cat> (435)
S7792

>  <Name> (435)
SRT2104 (GSK2245840)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Sirtuin

>  <Form> (435)
free base

>  <CAS> (435)
1093403-33-8

>  <URL> (435)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/04072414082D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
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M  END
>  <Mol_ID> (436)
2950

>  <Formula> (436)
C18H13N3OS2

>  <MolWeight> (436)
351.44532

>  <Cat> (436)
S7747

>  <Name> (436)
Ro-3306

>  <Synonyms> (436)
N/A

>  <Target> (436)
Apoptosis related,Bcl-2,CDK

>  <Form> (436)
free base

>  <CAS> (436)
872573-93-8

>  <URL> (436)
http://selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/04072414082D

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   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
    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (437)
2951

>  <Formula> (437)
C16H16N2O3

>  <MolWeight> (437)
284.30984

>  <Cat> (437)
S7726

>  <Name> (437)
BRD73954

>  <Synonyms> (437)
N/A

>  <Target> (437)
HDAC

>  <Form> (437)
free base

>  <CAS> (437)
1440209-96-0

>  <URL> (437)
http://selleckchem.com/products/brd73954.html

$$$$
Purvalanol A.cdx
csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    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
 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
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 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  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (438)
2961

>  <Formula> (438)
C19H25ClN6O

>  <MolWeight> (438)
388.8944

>  <Cat> (438)
S7793

>  <Name> (438)
Purvalanol A

>  <Synonyms> (438)
N/A

>  <Target> (438)
Apoptosis related,Autophagy,CDK

>  <Form> (438)
free base

>  <CAS> (438)
212844-53-6

>  <URL> (438)
http://selleckchem.com/products/purvalanol-a.html

$$$$
NU1025.cdx
csChFnd80/04072414082D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (439)
2963

>  <Formula> (439)
C9H8N2O2

>  <MolWeight> (439)
176.17202

>  <Cat> (439)
S7730

>  <Name> (439)
NU1025

>  <Synonyms> (439)
NSC 696807

>  <Target> (439)
PARP

>  <Form> (439)
free base

>  <CAS> (439)
90417-38-2

>  <URL> (439)
http://selleckchem.com/products/nu1025.html

$$$$
Anisomycin.cdx
csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (440)
2965

>  <Formula> (440)
C14H19NO4

>  <MolWeight> (440)
265.30496

>  <Cat> (440)
S7409

>  <Name> (440)
Anisomycin

>  <Synonyms> (440)
Flagecidin, Wuningmeisu C

>  <Target> (440)
Apoptosis related,Autophagy,JNK

>  <Form> (440)
free base

>  <CAS> (440)
22862-76-6

>  <URL> (440)
http://selleckchem.com/products/anisomycin.html

$$$$
KNK437.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (441)
2970

>  <Formula> (441)
C13H11NO4

>  <MolWeight> (441)
245.23074

>  <Cat> (441)
S7750

>  <Name> (441)
KNK437

>  <Synonyms> (441)
N/A

>  <Target> (441)
HSP (HSP90)

>  <Form> (441)
free base

>  <CAS> (441)
218924-25-5

>  <URL> (441)
http://selleckchem.com/products/knk437.html

$$$$
D 4476.cdx
csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    6.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   12.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   12.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    3.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8476    2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 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
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (442)
2972

>  <Formula> (442)
C23H18N4O3

>  <MolWeight> (442)
398.41402

>  <Cat> (442)
S7642

>  <Name> (442)
D 4476

>  <Synonyms> (442)
N/A

>  <Target> (442)
Casein Kinase

>  <Form> (442)
free base

>  <CAS> (442)
301836-43-1

>  <URL> (442)
http://selleckchem.com/products/d-4476.html

$$$$
s4030.cdx
csChFnd80/04072414082D

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (443)
2974

>  <Formula> (443)
C27H64N7O11R4S

>  <MolWeight> (443)
694.90236

>  <Cat> (443)
S4030

>  <Name> (443)
Gentamicin Sulfate

>  <Synonyms> (443)
NSC-82261, SCH9724

>  <Target> (443)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (443)
Sulfate

>  <CAS> (443)
1405-41-0

>  <URL> (443)
http://selleckchem.com/products/gentamicin-sulfate.html

$$$$
AT7519 HCl.cdx
csChFnd80/04072414082D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (444)
2975

>  <Formula> (444)
C16H18Cl3N5O2

>  <MolWeight> (444)
418.70542

>  <Cat> (444)
S7808

>  <Name> (444)
AT7519 HCl

>  <Synonyms> (444)
N/A

>  <Target> (444)
CDK

>  <Form> (444)
Hydrochloride

>  <CAS> (444)
902135-91-5

>  <URL> (444)
http://selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (445)
2978

>  <Formula> (445)
C33H33F3N8O7

>  <MolWeight> (445)
710.6597296

>  <Cat> (445)
S7444

>  <Name> (445)
Pyridostatin (RR82) Trifluoroacetate Salt

>  <Synonyms> (445)
N/A

>  <Target> (445)
G-quadruplex

>  <Form> (445)
trifluoroacetat

>  <CAS> (445)
1472611-44-1

>  <URL> (445)
http://selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
BG45.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (446)
2981

>  <Formula> (446)
C11H10N4O

>  <MolWeight> (446)
214.2233

>  <Cat> (446)
S7689

>  <Name> (446)
BG45

>  <Synonyms> (446)
N/A

>  <Target> (446)
HDAC

>  <Form> (446)
free base

>  <CAS> (446)
926259-99-6

>  <URL> (446)
http://selleckchem.com/products/bg45.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/04072414082D

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    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (447)
2986

>  <Formula> (447)
C21H29N6O5P

>  <MolWeight> (447)
476.465921

>  <Cat> (447)
S7856

>  <Name> (447)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (447)
N/A

>  <Target> (447)
Reverse Transcriptase

>  <Form> (447)
free base

>  <CAS> (447)
379270-37-8

>  <URL> (447)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
E3330.cdx
csChFnd80/04072414082D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (448)
2990

>  <Formula> (448)
C21H30O6

>  <MolWeight> (448)
378.4593

>  <Cat> (448)
S7445

>  <Name> (448)
APX-3330

>  <Synonyms> (448)
E3330

>  <Target> (448)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (448)
free base

>  <CAS> (448)
136164-66-4

>  <URL> (448)
http://selleckchem.com/products/e3330.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04072414082D

 11 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (449)
2994

>  <Formula> (449)
C5H4FN3O2

>  <MolWeight> (449)
157.1025632

>  <Cat> (449)
S7975

>  <Name> (449)
Favipiravir (T-705)

>  <Synonyms> (449)
N/A

>  <Target> (449)
COVID-19,DNA/RNA Synthesis,Influenza Virus

>  <Form> (449)
free base

>  <CAS> (449)
259793-96-9

>  <URL> (449)
http://selleckchem.com/products/favipiravir-t-705.html

$$$$
6-Thio-dG.cdx
csChFnd80/04072414082D

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 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
M  END
>  <Mol_ID> (450)
3010

>  <Formula> (450)
C10H13N5O3S

>  <MolWeight> (450)
283.30692

>  <Cat> (450)
S7757

>  <Name> (450)
6-Thio-dG

>  <Synonyms> (450)
¦Â-TGdR

>  <Target> (450)
DNA/RNA Synthesis

>  <Form> (450)
free base

>  <CAS> (450)
789-61-7

>  <URL> (450)
http://selleckchem.com/products/6-thio-dg.html

$$$$
EPI-001.cdx
csChFnd80/04072414082D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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Androgen Receptor,PPAR

>  <Form> (451)
free base

>  <CAS> (451)
227947-06-0

>  <URL> (451)
http://selleckchem.com/products/epi-001.html

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CB-5083.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (452)
3024

>  <Formula> (452)
C24H23N5O2

>  <MolWeight> (452)
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>  <Cat> (452)
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>  <Name> (452)
CB-5083

>  <Synonyms> (452)
N/A

>  <Target> (452)
ATPase,p97

>  <Form> (452)
free base

>  <CAS> (452)
1542705-92-9

>  <URL> (452)
http://selleckchem.com/products/cb-5083.html

$$$$
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csChFnd80/04072414082D

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>  <Formula> (453)
C13H14N6O

>  <MolWeight> (453)
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>  <Cat> (453)
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Voxtalisib (XL765)

>  <Synonyms> (453)
SAR245409

>  <Target> (453)
mTOR,PI3K

>  <Form> (453)
free base

>  <CAS> (453)
934493-76-2

>  <URL> (453)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
NVP-TNKS656.cdx
csChFnd80/04072414082D

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>  <Formula> (454)
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>  <Cat> (454)
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>  <Name> (454)
NVP-TNKS656

>  <Synonyms> (454)
N/A

>  <Target> (454)
PARP

>  <Form> (454)
free base

>  <CAS> (454)
1419949-20-4

>  <URL> (454)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
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Belumosudil (KD025)

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ROCK

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free base

>  <CAS> (455)
911417-87-3

>  <URL> (455)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
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csChFnd80/04072414082D

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Mirin

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ATM/ATR

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free base

>  <CAS> (456)
1198097-97-0

>  <URL> (456)
http://selleckchem.com/products/mirin.html

$$$$
CC-223.cdx
csChFnd80/04072414082D

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3059

>  <Formula> (457)
C21H27N5O3

>  <MolWeight> (457)
397.47078

>  <Cat> (457)
S7886

>  <Name> (457)
Onatasertib (CC 223)

>  <Synonyms> (457)
ATG-008

>  <Target> (457)
mTOR

>  <Form> (457)
free base

>  <CAS> (457)
1228013-30-6

>  <URL> (457)
http://selleckchem.com/products/cc-223.html

$$$$
ON123300.cdx
csChFnd80/04072414082D

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>  <Formula> (458)
C24H27N7O

>  <MolWeight> (458)
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>  <Cat> (458)
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N/A

>  <Target> (458)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (458)
free base

>  <CAS> (458)
1357470-29-1

>  <URL> (458)
http://selleckchem.com/products/on123300.html

$$$$
AZ6102.cdx
csChFnd80/04072414082D

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>  <Formula> (459)
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>  <Cat> (459)
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AZ-6102

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PPAR

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free base

>  <CAS> (459)
1645286-75-4

>  <URL> (459)
http://selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/04072414082D

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    4.4284    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    4.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    6.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.3365    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (460)
3075

>  <Formula> (460)
C16H11BrN2O

>  <MolWeight> (460)
327.17534

>  <Cat> (460)
S7917

>  <Name> (460)
Kenpaullone

>  <Synonyms> (460)
9-Bromopaullone, NSC-664704

>  <Target> (460)
CDK

>  <Form> (460)
free base

>  <CAS> (460)
142273-20-9

>  <URL> (460)
http://selleckchem.com/products/kenpaullone.html

$$$$
Halofuginone.cdx
csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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 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
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (461)
3086

>  <Formula> (461)
C16H17BrClN3O3

>  <MolWeight> (461)
414.68148

>  <Cat> (461)
S8144

>  <Name> (461)
Halofuginone

>  <Synonyms> (461)
RU-19110

>  <Target> (461)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (461)
free base

>  <CAS> (461)
55837-20-2

>  <URL> (461)
http://selleckchem.com/products/halofuginone.html

$$$$
ML264.cdx
csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   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
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (462)
3094

>  <Formula> (462)
C17H21ClN2O4S

>  <MolWeight> (462)
384.87764

>  <Cat> (462)
S8196

>  <Name> (462)
ML264

>  <Synonyms> (462)
CID-51003603

>  <Target> (462)
KLF

>  <Form> (462)
free base

>  <CAS> (462)
1550008-55-3

>  <URL> (462)
http://selleckchem.com/products/ml264.html

$$$$
CB1954.cdx
csChFnd80/04072414082D

 18 19  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
    4.3373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.5124    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
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (463)
3096

>  <Formula> (463)
C9H8N4O5

>  <MolWeight> (463)
252.18362

>  <Cat> (463)
S7829

>  <Name> (463)
CB1954

>  <Synonyms> (463)
Tretazicar, NSC 115829

>  <Target> (463)
DNA alkylator

>  <Form> (463)
free base

>  <CAS> (463)
21919-05-1

>  <URL> (463)
http://selleckchem.com/products/cb1954.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    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
    3.6373   10.4951    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  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
 11 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 11  1  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 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (464)
3104

>  <Formula> (464)
C26H29NO2

>  <MolWeight> (464)
387.51396

>  <Cat> (464)
S7827

>  <Name> (464)
4-Hydroxytamoxifen (Afimoxifene)

>  <Synonyms> (464)
Afimoxifene

>  <Target> (464)
CRISPR/Cas9,Estrogen/progestogen Receptor

>  <Form> (464)
free base

>  <CAS> (464)
68392-35-8

>  <URL> (464)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
SCR7.cdx
csChFnd80/04072414082D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (465)
3110

>  <Formula> (465)
C18H12N4OS

>  <MolWeight> (465)
332.37908

>  <Cat> (465)
S7742

>  <Name> (465)
SCR7

>  <Synonyms> (465)
N/A

>  <Target> (465)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (465)
free base

>  <CAS> (465)
14892-97-8

>  <URL> (465)
http://selleckchem.com/products/scr7.html

$$$$
SBI-0640756.cdx
csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 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
   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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 10  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
  9 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
  6 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (466)
3113

>  <Formula> (466)
C23H14ClFN2O2

>  <MolWeight> (466)
404.8208632

>  <Cat> (466)
S8181

>  <Name> (466)
SBI-0640756

>  <Synonyms> (466)
N/A

>  <Target> (466)
eIF

>  <Form> (466)
free base

>  <CAS> (466)
1821280-29-8

>  <URL> (466)
http://selleckchem.com/products/sbi-0640756.html

$$$$
IC261.cdx
csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Mol_ID> (467)
3121

>  <Formula> (467)
C18H17NO4

>  <MolWeight> (467)
311.33188

>  <Cat> (467)
S8237

>  <Name> (467)
IC261

>  <Synonyms> (467)
SU-5607

>  <Target> (467)
Casein Kinase

>  <Form> (467)
free base

>  <CAS> (467)
186611-52-9

>  <URL> (467)
http://selleckchem.com/products/ic261.html

$$$$
Tubercidin.cdx
csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  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
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (468)
3140

>  <Formula> (468)
C11H14N4O4

>  <MolWeight> (468)
266.25326

>  <Cat> (468)
S8095

>  <Name> (468)
Tubercidin

>  <Synonyms> (468)
7-deaza-adenosine

>  <Target> (468)
DNA/RNA Synthesis,Fungal

>  <Form> (468)
free base

>  <CAS> (468)
69-33-0

>  <URL> (468)
http://selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/04072414082D

 41 43  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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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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   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
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 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
 19 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
 23 26  2  0  0  0  0
 24 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 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (469)
3141

>  <Formula> (469)
C30H40N4O6S

>  <MolWeight> (469)
584.7268

>  <Cat> (469)
S7974

>  <Name> (469)
L755507

>  <Synonyms> (469)
N/A

>  <Target> (469)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (469)
free base

>  <CAS> (469)
159182-43-1

>  <URL> (469)
http://selleckchem.com/products/l755507.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04072414082D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (470)
3143

>  <Formula> (470)
C19H19N7O6

>  <MolWeight> (470)
441.39746

>  <Cat> (470)
S4605

>  <Name> (470)
Folic acid

>  <Synonyms> (470)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (470)
Vitamin

>  <Form> (470)
free base

>  <CAS> (470)
59-30-3

>  <URL> (470)
http://selleckchem.com/products/folic-acid.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/04072414082D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.3257    0.0000 C   0  0  0  0  0  0  0  0  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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 13 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> (471)
3145

>  <Formula> (471)
C27H34ClNO2S

>  <MolWeight> (471)
472.08236

>  <Cat> (471)
S8236

>  <Name> (471)
MK-886

>  <Synonyms> (471)
L-663,536

>  <Target> (471)
FLAP

>  <Form> (471)
free base

>  <CAS> (471)
118414-82-7

>  <URL> (471)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
RS-1.cdx
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0000    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (472)
3152

>  <Formula> (472)
C20H16Br2N2O3S

>  <MolWeight> (472)
524.22564

>  <Cat> (472)
S8234

>  <Name> (472)
RS-1

>  <Synonyms> (472)
N/A

>  <Target> (472)
CRISPR/Cas9,RAD51

>  <Form> (472)
free base

>  <CAS> (472)
312756-74-4

>  <URL> (472)
http://selleckchem.com/products/rs-1.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04072414082D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  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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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (473)
3164

>  <Formula> (473)
C26H28N4O4S

>  <MolWeight> (473)
492.58992

>  <Cat> (473)
S7625

>  <Name> (473)
Niraparib (MK-4827) tosylate

>  <Synonyms> (473)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (473)
Apoptosis related,PARP

>  <Form> (473)
4-?methylbenzen

>  <CAS> (473)
1038915-73-9

>  <URL> (473)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
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HDAC

>  <Form> (474)
free base

>  <CAS> (474)
200626-61-5

>  <URL> (474)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
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>  <Name> (475)
Samotolisib (LY3023414)

>  <Synonyms> (475)
GTPL8918

>  <Target> (475)
DNA-PK,mTOR,PI3K

>  <Form> (475)
free base

>  <CAS> (475)
1386874-06-1

>  <URL> (475)
http://selleckchem.com/products/ly3023414.html

$$$$
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csChFnd80/04072414082D

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>  <Name> (476)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (476)
N/A

>  <Target> (476)
DNA/RNA Synthesis

>  <Form> (476)
free base

>  <CAS> (476)
482333-74-4

>  <URL> (476)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
RK-33.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (477)
3199

>  <Formula> (477)
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>  <Name> (477)
RK-33

>  <Synonyms> (477)
N/A

>  <Target> (477)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (477)
free base

>  <CAS> (477)
1070773-09-9

>  <URL> (477)
http://selleckchem.com/products/rk-33.html

$$$$
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M  END
>  <Mol_ID> (478)
3202

>  <Formula> (478)
C19H16N2O4

>  <MolWeight> (478)
336.34134

>  <Cat> (478)
S8329

>  <Name> (478)
CeMMEC13

>  <Synonyms> (478)
N/A

>  <Target> (478)
DNA/RNA Synthesis

>  <Form> (478)
free base

>  <CAS> (478)
1790895-25-8

>  <URL> (478)
http://selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (479)
3203

>  <Formula> (479)
C23H20F2N2O4S

>  <MolWeight> (479)
458.4777064

>  <Cat> (479)
S8118

>  <Name> (479)
RHPS 4 methosulfate

>  <Synonyms> (479)
NSC714187

>  <Target> (479)
Telomerase

>  <Form> (479)
methyl sulfate

>  <CAS> (479)
390362-78-4

>  <URL> (479)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
NSC228155.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
3205

>  <Formula> (480)
C11H6N4O4S

>  <MolWeight> (480)
290.25474

>  <Cat> (480)
S8312

>  <Name> (480)
NSC228155

>  <Synonyms> (480)
N/A

>  <Target> (480)
EGFR

>  <Form> (480)
free base

>  <CAS> (480)
113104-25-9

>  <URL> (480)
http://selleckchem.com/products/nsc228155.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (481)
3217

>  <Formula> (481)
C18H20ClN5O4S

>  <MolWeight> (481)
437.9005

>  <Cat> (481)
S7518

>  <Name> (481)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (481)
Vosaroxin

>  <Target> (481)
Topoisomerase

>  <Form> (481)
hydrochloride

>  <CAS> (481)
175519-16-1

>  <URL> (481)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$

csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 13  2  2  0  0  0  0
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M  END
>  <Mol_ID> (482)
3237

>  <Formula> (482)
C20H25N3O2

>  <MolWeight> (482)
339.4314

>  <Cat> (482)
S1073

>  <Name> (482)
BML-210 (CAY10433)

>  <Synonyms> (482)
N/A

>  <Target> (482)
HDAC

>  <Form> (482)
Free Base

>  <CAS> (482)
537034-17-6

>  <URL> (482)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
Rbin-1.cdx
csChFnd80/04072414082D

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C13H12N4S

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Rbin-1

>  <Synonyms> (483)
Ribozinoindole-1

>  <Target> (483)
DNA/RNA Synthesis

>  <Form> (483)
free base

>  <CAS> (483)
328023-11-6

>  <URL> (483)
http://selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/04072414082D

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3242

>  <Formula> (484)
C14H24Cl2N4O2

>  <MolWeight> (484)
351.27196

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S8370

>  <Name> (484)
BGP-15 2HCl

>  <Synonyms> (484)
N/A

>  <Target> (484)
PARP

>  <Form> (484)
dihydrochloride

>  <CAS> (484)
66611-37-8

>  <URL> (484)
http://selleckchem.com/products/bgp-15.html

$$$$
CC-115.cdx
csChFnd80/04072414082D

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>  <Formula> (485)
C16H16N8O

>  <MolWeight> (485)
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CC-115

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N/A

>  <Target> (485)
DNA-PK,mTOR

>  <Form> (485)
free base

>  <CAS> (485)
1228013-15-7

>  <URL> (485)
http://selleckchem.com/products/cc-115.html

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>  <Formula> (486)
C23H24N6O2

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XMD16-5

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N/A

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ACK

>  <Form> (486)
free base

>  <CAS> (486)
1345098-78-3

>  <URL> (486)
http://selleckchem.com/products/xmd16-5.html

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>  <Synonyms> (487)
N/A

>  <Target> (487)
ACK

>  <Form> (487)
free base

>  <CAS> (487)
1234480-46-6

>  <URL> (487)
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    6.4395   12.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   10.9385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28  8  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 10 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 10  1  0  0  0  0
  9 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41  9  1  0  0  0  0
 34 42  1  0  0  0  0
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 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (488)
3260

>  <Formula> (488)
C33H25F6N3O3

>  <MolWeight> (488)
625.5603192

>  <Cat> (488)
S8365

>  <Name> (488)
Apoptozole

>  <Synonyms> (488)
Apoptosis Activator VII

>  <Target> (488)
Apoptosis related,HSP (HSP90)

>  <Form> (488)
free base

>  <CAS> (488)
1054543-47-3

>  <URL> (488)
http://selleckchem.com/products/apoptozole.html

$$$$
CeMMEC1.cdx
csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  1  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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
 18 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 19  1  0  0  0  0
M  END
>  <Mol_ID> (489)
3265

>  <Formula> (489)
C19H17ClN2O4

>  <MolWeight> (489)
372.80228

>  <Cat> (489)
S8328

>  <Name> (489)
CeMMEC1 HCl

>  <Synonyms> (489)
N/A

>  <Target> (489)
DNA/RNA Synthesis

>  <Form> (489)
hydrochloride

>  <CAS> (489)
2095432-53-2

>  <URL> (489)
http://selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2495    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1942    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (490)
3266

>  <Formula> (490)
C21H20N2O3S

>  <MolWeight> (490)
380.4601

>  <Cat> (490)
S8448

>  <Name> (490)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (490)
N/A

>  <Target> (490)
ROCK

>  <Form> (490)
free base

>  <CAS> (490)
557782-81-7

>  <URL> (490)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/04072414082D

 34 39  0  0  0  0  0  0  0  0999 V2000
    8.1864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 15 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
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 27 23  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 29  1  0  0  0  0
 32 34  1  6  0  0  0
M  END
>  <Mol_ID> (491)
3270

>  <Formula> (491)
C27H24N4O2S

>  <MolWeight> (491)
468.57006

>  <Cat> (491)
S8270

>  <Name> (491)
SRT2183

>  <Synonyms> (491)
N/A

>  <Target> (491)
Sirtuin

>  <Form> (491)
free base

>  <CAS> (491)
1001908-89-9

>  <URL> (491)
http://selleckchem.com/products/srt2183.html

$$$$
KRIBB11.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (492)
3288

>  <Formula> (492)
C13H12N6O2

>  <MolWeight> (492)
284.27338

>  <Cat> (492)
S8402

>  <Name> (492)
KRIBB11

>  <Synonyms> (492)
N/A

>  <Target> (492)
Apoptosis related,HSP (HSP90)

>  <Form> (492)
free base

>  <CAS> (492)
342639-96-7

>  <URL> (492)
http://selleckchem.com/products/kribb11.html

$$$$
S8275-eFT-508.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (493)
3296

>  <Formula> (493)
C17H20N6O2

>  <MolWeight> (493)
340.3797

>  <Cat> (493)
S8275

>  <Name> (493)
Tomivosertib (eFT-508)

>  <Synonyms> (493)
N/A

>  <Target> (493)
eIF,MNK,PD-1/PD-L1

>  <Form> (493)
free base

>  <CAS> (493)
1849590-01-7

>  <URL> (493)
http://selleckchem.com/products/eft-508.html

$$$$
BAY 1217389.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (494)
3306

>  <Formula> (494)
C27H24F5N5O3

>  <MolWeight> (494)
561.503176

>  <Cat> (494)
S8215

>  <Name> (494)
BAY 1217389

>  <Synonyms> (494)
N/A

>  <Target> (494)
MPS1

>  <Form> (494)
free base

>  <CAS> (494)
1554458-53-5

>  <URL> (494)
http://selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (495)
3307

>  <Formula> (495)
C34H51N3O3S

>  <MolWeight> (495)
581.85204

>  <Cat> (495)
S8245

>  <Name> (495)
Thiomyristoyl

>  <Synonyms> (495)
TM

>  <Target> (495)
Sirtuin

>  <Form> (495)
free base

>  <CAS> (495)
1429749-41-6

>  <URL> (495)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/04072414082D

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3310

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C23H28N8O

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CDK

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free base

>  <CAS> (496)
1453834-21-3

>  <URL> (496)
http://selleckchem.com/products/ldc4297-ldc044297.html

$$$$
Salermide.cdx
csChFnd80/04072414082D

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3312

>  <Formula> (497)
C26H22N2O2

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394.46508

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S8460

>  <Name> (497)
Salermide

>  <Synonyms> (497)
N/A

>  <Target> (497)
Sirtuin

>  <Form> (497)
free base

>  <CAS> (497)
1105698-15-4

>  <URL> (497)
http://selleckchem.com/products/salermide.html

$$$$
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csChFnd80/04072414082D

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>  <Mol_ID> (498)
3317

>  <Formula> (498)
C24H26ClN5O3

>  <MolWeight> (498)
467.94794

>  <Cat> (498)
S8464

>  <Name> (498)
Citarinostat (ACY-241)

>  <Synonyms> (498)
HDAC-IN-2

>  <Target> (498)
HDAC

>  <Form> (498)
free base

>  <CAS> (498)
1316215-12-9

>  <URL> (498)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (499)
3320

>  <Formula> (499)
C18H15N5O

>  <MolWeight> (499)
317.3446

>  <Cat> (499)
S8419

>  <Name> (499)
Stenoparib (E7449)

>  <Synonyms> (499)
2X-121, MGI25036

>  <Target> (499)
PARP

>  <Form> (499)
free base

>  <CAS> (499)
1140964-99-3

>  <URL> (499)
http://selleckchem.com/products/e7449.html

$$$$
B02.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (500)
3326

>  <Formula> (500)
C22H17N3O

>  <MolWeight> (500)
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B02

>  <Synonyms> (500)
N/A

>  <Target> (500)
DNA/RNA Synthesis

>  <Form> (500)
free base

>  <CAS> (500)
1290541-46-6

>  <URL> (500)
http://selleckchem.com/products/b02.html

$$$$
NMS-P118.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (501)
3333

>  <Formula> (501)
C20H24F3N3O2

>  <MolWeight> (501)
395.4186696

>  <Cat> (501)
S8363

>  <Name> (501)
NMS-P118

>  <Synonyms> (501)
N/A

>  <Target> (501)
PARP

>  <Form> (501)
free base

>  <CAS> (501)
1262417-51-5

>  <URL> (501)
http://selleckchem.com/products/nms-p118.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/04072414082D

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>  <Mol_ID> (502)
3334

>  <Formula> (502)
C24H27NO5S

>  <MolWeight> (502)
441.53988

>  <Cat> (502)
S8432

>  <Name> (502)
Troglitazone (CS-045)

>  <Synonyms> (502)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (502)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (502)
free base

>  <CAS> (502)
97322-87-7

>  <URL> (502)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (503)
3336

>  <Formula> (503)
C19H16FN5O2

>  <MolWeight> (503)
365.3610432

>  <Cat> (503)
S8489

>  <Name> (503)
GSK180736A (GSK180736)

>  <Synonyms> (503)
N/A

>  <Target> (503)
GRK

>  <Form> (503)
free base

>  <CAS> (503)
817194-38-0

>  <URL> (503)
http://selleckchem.com/products/gsk180736a.html

$$$$
SRT3025.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (504)
3338

>  <Formula> (504)
C31H32ClN5O2S2

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>  <Cat> (504)
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SRT3025 HCl

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N/A

>  <Target> (504)
Sirtuin

>  <Form> (504)
hydrochloride

>  <CAS> (504)
2070015-26-6

>  <URL> (504)
http://selleckchem.com/products/srt3025.html

$$$$
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>  <Mol_ID> (505)
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C22H22ClN3O4S

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YU238259

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N/A

>  <Target> (505)
DNA-PK

>  <Form> (505)
free base

>  <CAS> (505)
1943733-16-1

>  <URL> (505)
http://selleckchem.com/products/yu238259.html

$$$$
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>  <Mol_ID> (506)
3348

>  <Formula> (506)
C23H17F2N3O6

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>  <Cat> (506)
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>  <Name> (506)
VLX1570

>  <Synonyms> (506)
N/A

>  <Target> (506)
DUB

>  <Form> (506)
free base

>  <CAS> (506)
1431280-51-1

>  <URL> (506)
http://selleckchem.com/products/vlx1570.html

$$$$
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M  END
>  <Mol_ID> (507)
3350

>  <Formula> (507)
C29H34Cl2F6N8O12

>  <MolWeight> (507)
871.5230792

>  <Cat> (507)
S8539

>  <Name> (507)
TAS-102

>  <Synonyms> (507)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (507)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (507)
hydrochloride

>  <CAS> (507)
733030-01-8

>  <URL> (507)
http://selleckchem.com/products/tas-102.html

$$$$
LTURM34.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (508)
3354

>  <Formula> (508)
C24H18N2O3S

>  <MolWeight> (508)
414.47632

>  <Cat> (508)
S8427

>  <Name> (508)
LTURM34

>  <Synonyms> (508)
N/A

>  <Target> (508)
DNA-PK

>  <Form> (508)
free base

>  <CAS> (508)
1879887-96-3

>  <URL> (508)
http://selleckchem.com/products/lturm34.html

$$$$
TMP195.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (509)
3366

>  <Formula> (509)
C23H19F3N4O3

>  <MolWeight> (509)
456.4171696

>  <Cat> (509)
S8502

>  <Name> (509)
TMP195

>  <Synonyms> (509)
TFMO 2

>  <Target> (509)
HDAC

>  <Form> (509)
free base

>  <CAS> (509)
1314891-22-9

>  <URL> (509)
http://selleckchem.com/products/tmp195.html

$$$$
SF2523.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (510)
3375

>  <Formula> (510)
C19H17NO5S

>  <MolWeight> (510)
371.40698

>  <Cat> (510)
S8589

>  <Name> (510)
SF2523

>  <Synonyms> (510)
N/A

>  <Target> (510)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (510)
free base

>  <CAS> (510)
1174428-47-7

>  <URL> (510)
http://selleckchem.com/products/sf2523.html

$$$$
LM-5005.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (511)
3380

>  <Formula> (511)
C25H31N5O4

>  <MolWeight> (511)
465.54474

>  <Cat> (511)
S8305

>  <Name> (511)
TRC051384

>  <Synonyms> (511)
N/A

>  <Target> (511)
HSP (HSP90)

>  <Form> (511)
free base

>  <CAS> (511)
867164-40-7

>  <URL> (511)
http://selleckchem.com/products/trc051384.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (512)
3402

>  <Formula> (512)
C22H19FN4O2

>  <MolWeight> (512)
390.4102632

>  <Cat> (512)
S8567

>  <Name> (512)
Tucidinostat (Chidamide)

>  <Synonyms> (512)
HBI-8000, CS-055

>  <Target> (512)
HDAC

>  <Form> (512)
free base

>  <CAS> (512)
1616493-44-7

>  <URL> (512)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/04072414082D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (513)
3405

>  <Formula> (513)
C7H6N4

>  <MolWeight> (513)
146.14934

>  <Cat> (513)
S8628

>  <Name> (513)
3-TYP

>  <Synonyms> (513)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (513)
Sirtuin

>  <Form> (513)
free base

>  <CAS> (513)
120241-79-4

>  <URL> (513)
http://selleckchem.com/products/3-typ.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (514)
3409

>  <Formula> (514)
C20H14ClN3O2

>  <MolWeight> (514)
363.79706

>  <Cat> (514)
S8632

>  <Name> (514)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (514)
N/A

>  <Target> (514)
Apoptosis related,Chk

>  <Form> (514)
free base

>  <CAS> (514)
516480-79-8

>  <URL> (514)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04072414082D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (515)
3426

>  <Formula> (515)
C5H9Cl2N3O2

>  <MolWeight> (515)
214.04986

>  <Cat> (515)
S3669

>  <Name> (515)
Carmustine

>  <Synonyms> (515)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (515)
DNA/RNA Synthesis

>  <Form> (515)
free base

>  <CAS> (515)
154-93-8

>  <URL> (515)
http://selleckchem.com/products/carmustine.html

$$$$
ACY-738.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (516)
3432

>  <Formula> (516)
C14H14N4O2

>  <MolWeight> (516)
270.28656

>  <Cat> (516)
S8648

>  <Name> (516)
ACY-738

>  <Synonyms> (516)
N/A

>  <Target> (516)
HDAC

>  <Form> (516)
free base

>  <CAS> (516)
1375465-91-0

>  <URL> (516)
http://selleckchem.com/products/acy-738.html

$$$$
OSS_128167.cdx
csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  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
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 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (517)
3451

>  <Formula> (517)
C19H14N2O6

>  <MolWeight> (517)
366.32426

>  <Cat> (517)
S8627

>  <Name> (517)
OSS_128167

>  <Synonyms> (517)
SIRT6-IN-1

>  <Target> (517)
HBV,Sirtuin

>  <Form> (517)
free base

>  <CAS> (517)
887686-02-4

>  <URL> (517)
http://selleckchem.com/products/oss-128167.html

$$$$
PTC-028.cdx
csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.9167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1909    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4971    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9929    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6235    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    5.8526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    3.7718    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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  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
M  END
>  <Mol_ID> (518)
3472

>  <Formula> (518)
C19H12F5N5

>  <MolWeight> (518)
405.324096

>  <Cat> (518)
S8662

>  <Name> (518)
PTC-028

>  <Synonyms> (518)
N/A

>  <Target> (518)
BMI-1

>  <Form> (518)
free base

>  <CAS> (518)
1782970-28-8

>  <URL> (518)
http://selleckchem.com/products/ptc-028.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/04072414082D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (519)
3482

>  <Formula> (519)
C20H21CaN7O7

>  <MolWeight> (519)
511.50144

>  <Cat> (519)
S5136

>  <Name> (519)
Calcium folinate

>  <Synonyms> (519)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (519)
DHFR

>  <Form> (519)
calcium salt

>  <CAS> (519)
1492-18-8

>  <URL> (519)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04072414082D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (520)
3496

>  <Formula> (520)
C22H20N2O4

>  <MolWeight> (520)
376.4052

>  <Cat> (520)
S5111

>  <Name> (520)
7-Ethylcamptothecin

>  <Synonyms> (520)
N/A

>  <Target> (520)
Topoisomerase

>  <Form> (520)
free base

>  <CAS> (520)
78287-27-1

>  <URL> (520)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04072414082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    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
  5  9  1  0  0  0  0
  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
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (521)
3503

>  <Formula> (521)
C10H12O5

>  <MolWeight> (521)
212.19928

>  <Cat> (521)
S5113

>  <Name> (521)
Propyl gallate

>  <Synonyms> (521)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (521)
PPAR

>  <Form> (521)
free base

>  <CAS> (521)
121-79-9

>  <URL> (521)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (522)
3509

>  <Formula> (522)
C20H30O2

>  <MolWeight> (522)
302.451

>  <Cat> (522)
S5122

>  <Name> (522)
Abietic Acid

>  <Synonyms> (522)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (522)
Lipoxygenase

>  <Form> (522)
free base

>  <CAS> (522)
514-10-3

>  <URL> (522)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04072414082D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  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
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (523)
3534

>  <Formula> (523)
C25H27N5O10

>  <MolWeight> (523)
557.50938

>  <Cat> (523)
S5059

>  <Name> (523)
Pixantrone Maleate

>  <Synonyms> (523)
BBR-2778

>  <Target> (523)
Topoisomerase

>  <Form> (523)
dimaleate

>  <CAS> (523)
144675-97-8

>  <URL> (523)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (524)
3546

>  <Formula> (524)
C13H16N4O2

>  <MolWeight> (524)
260.29174

>  <Cat> (524)
S5200

>  <Name> (524)
Diaveridine

>  <Synonyms> (524)
AI3-23935, CCRIS-3784

>  <Target> (524)
DHFR

>  <Form> (524)
free base

>  <CAS> (524)
5355-16-8

>  <URL> (524)
http://selleckchem.com/products/diaveridine.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/04072414082D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (525)
3551

>  <Formula> (525)
C15H17FN4O3R

>  <MolWeight> (525)
320.3188832

>  <Cat> (525)
S5209

>  <Name> (525)
Enoxacin Sesquihydrate

>  <Synonyms> (525)
Enoxacin hydrate

>  <Target> (525)
Bacterial

>  <Form> (525)
sesquihydrate

>  <CAS> (525)
84294-96-2

>  <URL> (525)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
SR-18292.cdx
csChFnd80/04072414082D

 27 29  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
    0.0000    2.1000    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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  3  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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (526)
3557

>  <Formula> (526)
C23H30N2O2

>  <MolWeight> (526)
366.4965

>  <Cat> (526)
S8528

>  <Name> (526)
SR-18292

>  <Synonyms> (526)
N/A

>  <Target> (526)
PGC-1¦Á

>  <Form> (526)
free base

>  <CAS> (526)
2095432-55-4

>  <URL> (526)
http://selleckchem.com/products/sr-18292.html

$$$$
SNS-314.cdx
csChFnd80/04072414082D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (527)
3585

>  <Formula> (527)
C18H15ClN6OS2

>  <MolWeight> (527)
430.9343

>  <Cat> (527)
S8699

>  <Name> (527)
SNS-314 Mesylate

>  <Synonyms> (527)
N/A

>  <Target> (527)
Aurora Kinase

>  <Form> (527)
Mesylate

>  <CAS> (527)
1146618-41-8

>  <URL> (527)
http://selleckchem.com/products/sns-314.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04072414082D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (528)
3620

>  <Formula> (528)
C20H20N8Na2O5

>  <MolWeight> (528)
498.40294

>  <Cat> (528)
S5097

>  <Name> (528)
Methotrexate disodium

>  <Synonyms> (528)
N/A

>  <Target> (528)
Dehydrogenase,DHFR

>  <Form> (528)
disodium salt

>  <CAS> (528)
7413-34-5

>  <URL> (528)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04072414082D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (529)
3657

>  <Formula> (529)
C13H8O4

>  <MolWeight> (529)
228.20022

>  <Cat> (529)
S5312

>  <Name> (529)
Urolithin A

>  <Synonyms> (529)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (529)
Mitophagy

>  <Form> (529)
free base

>  <CAS> (529)
1143-70-0

>  <URL> (529)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (530)
3658

>  <Formula> (530)
C15H9NO2

>  <MolWeight> (530)
235.23746

>  <Cat> (530)
S5315

>  <Name> (530)
PRT4165

>  <Synonyms> (530)
N/A

>  <Target> (530)
BMI-1,E3 Ligase 

>  <Form> (530)
free base

>  <CAS> (530)
31083-55-3

>  <URL> (530)
http://selleckchem.com/products/prt4165.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04072414082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (531)
3666

>  <Formula> (531)
C12H22ClN

>  <MolWeight> (531)
215.76278

>  <Cat> (531)
S5484

>  <Name> (531)
Rimantadine Hydrochloride

>  <Synonyms> (531)
N/A

>  <Target> (531)
DNA/RNA Synthesis

>  <Form> (531)
hydrochloride

>  <CAS> (531)
1501-84-4

>  <URL> (531)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (532)
3667

>  <Formula> (532)
C14H18N6O

>  <MolWeight> (532)
286.33232

>  <Cat> (532)
S5215

>  <Name> (532)
Abacavir (1592U89)

>  <Synonyms> (532)
N/A

>  <Target> (532)
Reverse Transcriptase

>  <Form> (532)
free base

>  <CAS> (532)
136470-78-5

>  <URL> (532)
http://selleckchem.com/products/abacavir.html

$$$$
S5316 NU2058.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (533)
3676

>  <Formula> (533)
C12H17N5O

>  <MolWeight> (533)
247.29628

>  <Cat> (533)
S5316

>  <Name> (533)
NU2058

>  <Synonyms> (533)
O(6)-Cyclohexylmethylguanine

>  <Target> (533)
CDK

>  <Form> (533)
free base

>  <CAS> (533)
161058-83-9

>  <URL> (533)
http://selleckchem.com/products/nu2058.html

$$$$
AZD1390.cdx
csChFnd80/04072414082D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
3680

>  <Formula> (534)
C27H32FN5O2

>  <MolWeight> (534)
477.5736832

>  <Cat> (534)
S8680

>  <Name> (534)
AZD1390

>  <Synonyms> (534)
N/A

>  <Target> (534)
ATM/ATR

>  <Form> (534)
free base

>  <CAS> (534)
2089288-03-7

>  <URL> (534)
http://selleckchem.com/products/azd1390.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
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M  END
>  <Mol_ID> (535)
3690

>  <Formula> (535)
C21H21FN2O4S

>  <MolWeight> (535)
416.4658432

>  <Cat> (535)
S5286

>  <Name> (535)
Ramatroban

>  <Synonyms> (535)
BAY u 3405

>  <Target> (535)
Prostaglandin Receptor

>  <Form> (535)
free base

>  <CAS> (535)
116649-85-5

>  <URL> (535)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04072414082D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (536)
3694

>  <Formula> (536)
C9H14Cl2N6O2

>  <MolWeight> (536)
309.15246

>  <Cat> (536)
S5293

>  <Name> (536)
Nimustine Hydrochloride

>  <Synonyms> (536)
Nidran hydrochloride

>  <Target> (536)
DNA/RNA Synthesis

>  <Form> (536)
hydrochloride

>  <CAS> (536)
55661-38-6

>  <URL> (536)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (537)
3698

>  <Formula> (537)
C10H15N5O5

>  <MolWeight> (537)
285.2566

>  <Cat> (537)
S5297

>  <Name> (537)
Vidarabine monohydrate

>  <Synonyms> (537)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (537)
DNA/RNA Synthesis

>  <Form> (537)
hydrate

>  <CAS> (537)
24356-66-9

>  <URL> (537)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/04072414082D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (538)
3721

>  <Formula> (538)
C8H9NO2

>  <MolWeight> (538)
151.16256

>  <Cat> (538)
S5449

>  <Name> (538)
3-Methoxybenzamide

>  <Synonyms> (538)
3-MBA

>  <Target> (538)
Transferase

>  <Form> (538)
free base

>  <CAS> (538)
5813-86-5

>  <URL> (538)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
PK11007.cdx
csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (539)
3737

>  <Formula> (539)
C6H5ClN2O4S

>  <MolWeight> (539)
236.6329

>  <Cat> (539)
S8728

>  <Name> (539)
PK11000

>  <Synonyms> (539)
N/A

>  <Target> (539)
p53

>  <Form> (539)
free base

>  <CAS> (539)
38275-34-2

>  <URL> (539)
https://www.selleckchem.com/products/pk11000.html

$$$$
S4590 Dithranol.cdx
csChFnd80/04072414082D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8038    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (540)
3741

>  <Formula> (540)
C14H10O3

>  <MolWeight> (540)
226.2274

>  <Cat> (540)
S4590

>  <Name> (540)
Dithranol

>  <Synonyms> (540)
Anthralin, cignoline, 1,8,9-trihydroxyanthracene

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
1143-38-0

>  <URL> (540)
http://selleckchem.com/products/dithranol.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (541)
3785

>  <Formula> (541)
C9H14N3O8P

>  <MolWeight> (541)
323.196521

>  <Cat> (541)
S5374

>  <Name> (541)
5'-Cytidylic acid

>  <Synonyms> (541)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (541)
DNA/RNA Synthesis

>  <Form> (541)
free base

>  <CAS> (541)
63-37-6

>  <URL> (541)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5381 Behenic Acid.cdx
csChFnd80/04072414082D

 24 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    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
   25.4611    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
   26.6736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (542)
3792

>  <Formula> (542)
C22H44O2

>  <MolWeight> (542)
340.58356

>  <Cat> (542)
S5381

>  <Name> (542)
Behenic Acid

>  <Synonyms> (542)
docosanoic acid

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
112-85-6

>  <URL> (542)
http://selleckchem.com/products/behenic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04072414082D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (543)
3794

>  <Formula> (543)
C9H12N2Na3O15P3

>  <MolWeight> (543)
550.086573

>  <Cat> (543)
S5384

>  <Name> (543)
UTP Trisodium Salt

>  <Synonyms> (543)
N/A

>  <Target> (543)
DNA/RNA Synthesis

>  <Form> (543)
Trisodium salt

>  <CAS> (543)
19817-92-6

>  <URL> (543)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (544)
3815

>  <Formula> (544)
C12H9ClO2S

>  <MolWeight> (544)
252.71666

>  <Cat> (544)
S5438

>  <Name> (544)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (544)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (544)
HDAC

>  <Form> (544)
free base

>  <CAS> (544)
1623-93-4

>  <URL> (544)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04072414082D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (545)
3828

>  <Formula> (545)
C29H36O15

>  <MolWeight> (545)
624.58714

>  <Cat> (545)
S5458

>  <Name> (545)
Verbascoside

>  <Synonyms> (545)
Acteoside, Kusaginin

>  <Target> (545)
Immunology & Inflammation related

>  <Form> (545)
free base

>  <CAS> (545)
61276-17-3

>  <URL> (545)
http://selleckchem.com/products/verbascoside.html

$$$$
S5512 Juglone.cdx
csChFnd80/04072414082D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (546)
3848

>  <Formula> (546)
C10H6O3

>  <MolWeight> (546)
174.15284

>  <Cat> (546)
S5512

>  <Name> (546)
Juglone

>  <Synonyms> (546)
Regianin, 5-Hydroxy-1,4-naphthoquinone

>  <Target> (546)
Fungal

>  <Form> (546)
free base

>  <CAS> (546)
481-39-0

>  <URL> (546)
http://selleckchem.com/products/juglone.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (547)
3850

>  <Formula> (547)
C14H8O9

>  <MolWeight> (547)
320.20792

>  <Cat> (547)
S5516

>  <Name> (547)
Ellagic Acid hydrate

>  <Synonyms> (547)
N/A

>  <Target> (547)
Casein Kinase

>  <Form> (547)
monohydrate

>  <CAS> (547)
314041-08-2

>  <URL> (547)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04072414082D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5603    1.8077    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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  1  5  2  0  0  0  0
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  8  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 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
 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (548)
3870

>  <Formula> (548)
C24H26N4O5S

>  <MolWeight> (548)
482.55204

>  <Cat> (548)
S5552

>  <Name> (548)
Amenamevir

>  <Synonyms> (548)
ASP2151

>  <Target> (548)
DNA/RNA Synthesis

>  <Form> (548)
free base

>  <CAS> (548)
841301-32-4

>  <URL> (548)
http://selleckchem.com/products/amenamevir.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (549)
3889

>  <Formula> (549)
C9H14ClN3O5

>  <MolWeight> (549)
279.67756

>  <Cat> (549)
S5582

>  <Name> (549)
Cytarabine hydrochloride

>  <Synonyms> (549)
N/A

>  <Target> (549)
DNA/RNA Synthesis

>  <Form> (549)
hydrochloride

>  <CAS> (549)
69-74-9

>  <URL> (549)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5265 TBB.cdx
csChFnd80/04072414082D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (550)
3927

>  <Formula> (550)
C6HBr4N3

>  <MolWeight> (550)
434.70824

>  <Cat> (550)
S5265

>  <Name> (550)
TBB

>  <Synonyms> (550)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (550)
Casein Kinase

>  <CAS> (550)
17374-26-4

>  <URL> (550)
http://selleckchem.com/products/tbb.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/04072414082D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (551)
4007

>  <Formula> (551)
C8H6N2O

>  <MolWeight> (551)
146.14604

>  <Cat> (551)
S9360

>  <Name> (551)
4-Hydroxyquinazoline

>  <Synonyms> (551)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (551)
PARP

>  <Form> (551)
free base

>  <CAS> (551)
491-36-1

>  <URL> (551)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9397 Alliin.cdx
csChFnd80/04072414082D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (552)
4024

>  <Formula> (552)
C6H11NO3S

>  <MolWeight> (552)
177.22144

>  <Cat> (552)
S9397

>  <Name> (552)
Alliin

>  <Synonyms> (552)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (552)
Others

>  <CAS> (552)
556-27-4

>  <URL> (552)
https://www.selleckchem.com/products/alliin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (553)
4055

>  <Formula> (553)
C22H24NO4+

>  <MolWeight> (553)
366.43026

>  <Cat> (553)
S9431

>  <Name> (553)
Dehydrocorydalin

>  <Target> (553)
Immunology & Inflammation related

>  <Form> (553)
free base

>  <CAS> (553)
30045-16-0

>  <URL> (553)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$

csChFnd80/04072414082D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (554)
4079

>  <Formula> (554)
C4H11Cl2N2O2P

>  <MolWeight> (554)
221.022101

>  <Cat> (554)
S5840

>  <Name> (554)
Palifosfamide

>  <Synonyms> (554)
ZIO-201, Isophosphamide mustard

>  <Target> (554)
DNA alkylator

>  <Form> (554)
Free Base

>  <CAS> (554)
31645-39-3

>  <URL> (554)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (555)
4085

>  <Formula> (555)
C16H14O2

>  <MolWeight> (555)
238.28116

>  <Cat> (555)
S5851

>  <Name> (555)
4'-Methoxychalcone

>  <Synonyms> (555)
N/A

>  <Target> (555)
PPAR,TNF-alpha

>  <Form> (555)
Free Base

>  <CAS> (555)
959-23-9

>  <URL> (555)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/04072414082D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (556)
4104

>  <Formula> (556)
C8H16N2O4

>  <MolWeight> (556)
204.22364

>  <Cat> (556)
S5905

>  <Name> (556)
Suberohydroxamic acid

>  <Synonyms> (556)
suberic bishydroxamic acid

>  <Target> (556)
HDAC

>  <Form> (556)
Free Base

>  <CAS> (556)
38937-66-5

>  <URL> (556)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (557)
4110

>  <Formula> (557)
C21H16N2O2S

>  <MolWeight> (557)
360.42894

>  <Cat> (557)
S5913

>  <Name> (557)
Cambinol

>  <Synonyms> (557)
N/A

>  <Target> (557)
Phospholipase (e.g. PLA)

>  <Form> (557)
Free Base

>  <CAS> (557)
14513-15-6

>  <URL> (557)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 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> (558)
4111

>  <Formula> (558)
C19H21BrN2O3S

>  <MolWeight> (558)
437.35064

>  <Cat> (558)
S5914

>  <Name> (558)
AK 7

>  <Synonyms> (558)
N/A

>  <Target> (558)
Sirtuin

>  <Form> (558)
Free Base

>  <CAS> (558)
420831-40-9

>  <URL> (558)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    7.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    6.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    9.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   10.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    9.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    3.9968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  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> (559)
4115

>  <Formula> (559)
C22H15FN4O2S

>  <MolWeight> (559)
418.4435032

>  <Cat> (559)
S5918

>  <Name> (559)
CAY10602

>  <Synonyms> (559)
N/A

>  <Target> (559)
Sirtuin

>  <Form> (559)
Free Base

>  <CAS> (559)
374922-43-7

>  <URL> (559)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/04072414082D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (560)
4122

>  <Formula> (560)
C11H16ClN5

>  <MolWeight> (560)
253.73124

>  <Cat> (560)
S5927

>  <Name> (560)
Proguanil

>  <Synonyms> (560)
chlorguanide, chloroguanide

>  <Target> (560)
Anti-infection,DHFR

>  <Form> (560)
Free Base

>  <CAS> (560)
500-92-5

>  <URL> (560)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (561)
4127

>  <Formula> (561)
C13H15N3O2S

>  <MolWeight> (561)
277.3421

>  <Cat> (561)
S5933

>  <Name> (561)
K 858

>  <Synonyms> (561)
N/A

>  <Target> (561)
Kinesin

>  <Form> (561)
Free Base

>  <CAS> (561)
72926-24-0

>  <URL> (561)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/04072414082D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 O   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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.9000    0.0000 C   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 11 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 11  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (562)
4138

>  <Formula> (562)
C24H28N4O3

>  <MolWeight> (562)
420.50412

>  <Cat> (562)
S8556

>  <Name> (562)
AZ31

>  <Synonyms> (562)
N/A

>  <Target> (562)
ATM/ATR

>  <Form> (562)
Free Base

>  <CAS> (562)
2088113-98-6

>  <URL> (562)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/04072414082D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    6.5380    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (563)
4140

>  <Formula> (563)
C16H15FN4O

>  <MolWeight> (563)
298.3149032

>  <Cat> (563)
S8592

>  <Name> (563)
Pamiparib (BGB-290)

>  <Synonyms> (563)
N/A

>  <Target> (563)
PARP

>  <Form> (563)
Free Base

>  <CAS> (563)
1446261-44-4

>  <URL> (563)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 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
M  END
>  <Mol_ID> (564)
4150

>  <Formula> (564)
C20H16N4O

>  <MolWeight> (564)
328.36724

>  <Cat> (564)
S8729

>  <Name> (564)
AZ32

>  <Synonyms> (564)
N/A

>  <Target> (564)
ATM/ATR

>  <Form> (564)
Free Base

>  <CAS> (564)
2288709-96-4

>  <URL> (564)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/04072414082D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4938    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (565)
4158

>  <Formula> (565)
C21H25F3N6O2

>  <MolWeight> (565)
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>  <Cat> (565)
S8752

>  <Name> (565)
leniolisib (CDZ 173)

>  <Synonyms> (565)
N/A

>  <Target> (565)
PI3K

>  <Form> (565)
Free Base

>  <CAS> (565)
1354690-24-6

>  <URL> (565)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/04072414082D

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M  END
>  <Mol_ID> (566)
4166

>  <Formula> (566)
C19H15ClN2O4S2

>  <MolWeight> (566)
434.9164

>  <Cat> (566)
S8770

>  <Name> (566)
Lanifibranor (IVA-337)

>  <Synonyms> (566)
N/A

>  <Target> (566)
PPAR

>  <Form> (566)
Free Base

>  <CAS> (566)
927961-18-0

>  <URL> (566)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (567)
4254

>  <Formula> (567)
C15H12O6

>  <MolWeight> (567)
288.25218

>  <Cat> (567)
S9123

>  <Name> (567)
Eriodictyol

>  <Target> (567)
Immunology & Inflammation related

>  <Form> (567)
free base

>  <CAS> (567)
552-58-9

>  <URL> (567)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/04072414082D

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>  <Mol_ID> (568)
4258

>  <Formula> (568)
C36H62O9

>  <MolWeight> (568)
638.87208

>  <Cat> (568)
S9129

>  <Name> (568)
20(S)-Ginsenoside Rh1

>  <Synonyms> (568)
Prosapogenin A2, Sanchinoside B2, Sanchinoside Rh1

>  <Target> (568)
Immunology & Inflammation related,Interleukins,PPAR,TNF-alpha

>  <Form> (568)
free base

>  <CAS> (568)
63223-86-9

>  <URL> (568)
https://www.selleckchem.com/products/20-s-ginsenoside-rh1.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    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  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (569)
4302

>  <Formula> (569)
C21H18ClNO4

>  <MolWeight> (569)
383.82492

>  <Cat> (569)
S9185

>  <Name> (569)
Nitidine Chloride

>  <Target> (569)
Anti-infection

>  <Form> (569)
free base

>  <CAS> (569)
13063-04-2

>  <URL> (569)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/04072414082D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  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
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (570)
4305

>  <Formula> (570)
C21H20O10

>  <MolWeight> (570)
432.3775

>  <Cat> (570)
S9189

>  <Name> (570)
Oroxin A

>  <Synonyms> (570)
Baicalein 7-O-glucoside

>  <Target> (570)
PPAR

>  <Form> (570)
free base

>  <CAS> (570)
57396-78-8

>  <URL> (570)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9272 Koumine.cdx
csChFnd80/04072414082D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (571)
4363

>  <Formula> (571)
C20H22N2O

>  <MolWeight> (571)
306.40148

>  <Cat> (571)
S9272

>  <Name> (571)
Koumine

>  <Target> (571)
Immunology & Inflammation related

>  <Form> (571)
free base

>  <CAS> (571)
1358-76-5

>  <URL> (571)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  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  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (572)
4365

>  <Formula> (572)
C10H13N5O5

>  <MolWeight> (572)
283.24072

>  <Cat> (572)
S9275

>  <Name> (572)
Isoguanosine

>  <Synonyms> (572)
Crotonoside

>  <Target> (572)
FLT3,HDAC

>  <Form> (572)
free base

>  <CAS> (572)
1818-71-9

>  <URL> (572)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7266    6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    7.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5207    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (573)
4376

>  <Formula> (573)
C20H18O4

>  <MolWeight> (573)
322.35452

>  <Cat> (573)
S9286

>  <Name> (573)
Neobavaisoflavone

>  <Target> (573)
DNA/RNA Synthesis

>  <CAS> (573)
41060-15-5

>  <URL> (573)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3722    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5850    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (574)
4380

>  <Formula> (574)
C13H10O5

>  <MolWeight> (574)
246.2155

>  <Cat> (574)
S9291

>  <Name> (574)
Isopimpinellin

>  <Synonyms> (574)
5,8-Dimethoxypsoralen

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
482-27-9

>  <URL> (574)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9321 Topotecan.cdx
csChFnd80/04072414082D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1189    5.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (575)
4403

>  <Formula> (575)
C23H23N3O5

>  <MolWeight> (575)
421.44582

>  <Cat> (575)
S9321

>  <Name> (575)
Topotecan

>  <Synonyms> (575)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (575)
Topoisomerase

>  <Form> (575)
free base

>  <CAS> (575)
123948-87-8

>  <URL> (575)
https://www.selleckchem.com/products/topotecan.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    7.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (576)
4430

>  <Formula> (576)
C21H20ClN3O3S

>  <MolWeight> (576)
429.9198

>  <Cat> (576)
S5627

>  <Name> (576)
Amsacrine hydrochloride

>  <Synonyms> (576)
m-AMSA, acridinyl anisidide

>  <Target> (576)
Topoisomerase

>  <Form> (576)
free base

>  <CAS> (576)
54301-15-4

>  <URL> (576)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2452    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (577)
4437

>  <Formula> (577)
C17H19F2N3O3

>  <MolWeight> (577)
351.3478664

>  <Cat> (577)
S5491

>  <Name> (577)
Lomefloxacin

>  <Synonyms> (577)
SC47111A

>  <Target> (577)
Antibiotics,Bacterial

>  <Form> (577)
free base

>  <CAS> (577)
98079-51-7

>  <URL> (577)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.9326    3.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9326    4.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6072    1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7264    6.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    7.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (578)
4438

>  <Formula> (578)
C9H12N2O5

>  <MolWeight> (578)
228.20198

>  <Cat> (578)
S5505

>  <Name> (578)
2¡¯-deoxyuridine

>  <Synonyms> (578)
dU, 2'-dU

>  <Target> (578)
DNA/RNA Synthesis

>  <CAS> (578)
951-78-0

>  <URL> (578)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S9046 Berberine.cdx
csChFnd80/04072414082D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (579)
4483

>  <Formula> (579)
C20H18NO4+

>  <MolWeight> (579)
336.36122

>  <Cat> (579)
S9046

>  <Name> (579)
Berberine

>  <Synonyms> (579)
Umbellatine

>  <Target> (579)
Bacterial

>  <Form> (579)
free base

>  <CAS> (579)
2086-83-1

>  <URL> (579)
https://www.selleckchem.com/products/berberine.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/04072414082D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  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  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (580)
4502

>  <Formula> (580)
C21H20O11

>  <MolWeight> (580)
448.3769

>  <Cat> (580)
S9018

>  <Name> (580)
Luteoloside

>  <Synonyms> (580)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (580)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (580)
free base

>  <CAS> (580)
5373-11-5

>  <URL> (580)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04072414082D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (581)
4506

>  <Formula> (581)
C30H48O4

>  <MolWeight> (581)
472.69972

>  <Cat> (581)
S9040

>  <Name> (581)
Maslinic acid

>  <Synonyms> (581)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (581)
NF-¦ÊB

>  <Form> (581)
free base

>  <CAS> (581)
4373-41-5

>  <URL> (581)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/04072414082D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (582)
4524

>  <Formula> (582)
C10H6O2

>  <MolWeight> (582)
158.15344

>  <Cat> (582)
S9342

>  <Name> (582)
1,4-Naphthoquinone

>  <Synonyms> (582)
¦Á-Naphthoquinone, para-naphthoquinone, P-Naphthoquinone

>  <Target> (582)
Anti-infection

>  <Form> (582)
free base

>  <CAS> (582)
130-15-4

>  <URL> (582)
https://www.selleckchem.com/products/1-4-naphthoquinone.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/04072414082D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    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  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (583)
4534

>  <Formula> (583)
C9H8O2

>  <MolWeight> (583)
148.15862

>  <Cat> (583)
S9379

>  <Name> (583)
Dihydrocoumarin

>  <Target> (583)
Others

>  <Form> (583)
free base

>  <CAS> (583)
119-84-6

>  <URL> (583)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9382 Thymine.cdx
csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (584)
4544

>  <Formula> (584)
C5H6N2O2

>  <MolWeight> (584)
126.11334

>  <Cat> (584)
S9382

>  <Name> (584)
Thymine

>  <Synonyms> (584)
5-methyluracil

>  <Target> (584)
DNA/RNA Synthesis

>  <Form> (584)
free base

>  <CAS> (584)
65-71-4

>  <URL> (584)
https://www.selleckchem.com/products/thymine.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    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
    1.2082    2.0927    0.0000 N   0  0  0  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
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (585)
4577

>  <Formula> (585)
C20H21N3O2

>  <MolWeight> (585)
335.39964

>  <Cat> (585)
S8049

>  <Name> (585)
Tubastatin A

>  <Target> (585)
Apoptosis related,Autophagy,HDAC

>  <CAS> (585)
1252003-15-8

>  <URL> (585)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/04072414082D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.2653    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    2.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8150    2.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5315    5.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1325    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (586)
4579

>  <Formula> (586)
C21H20FN3O6S

>  <MolWeight> (586)
461.4634032

>  <Cat> (586)
S2071

>  <Name> (586)
Prulifloxacin (NM441)

>  <Synonyms> (586)
AF 3013

>  <Target> (586)
COVID-19

>  <Form> (586)
Free Base

>  <CAS> (586)
123447-62-1

>  <URL> (586)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/04072414082D

118127  0  0  0  0  0  0  0  0999 V2000
    8.0223   24.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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101102  2  0  0  0  0
102103  1  0  0  0  0
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102104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
105107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  1  1  0  0  0
107111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
113114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
114  4  1  0  0  0  0
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117118  2  0  0  0  0
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M  END
>  <Mol_ID> (587)
4593

>  <Formula> (587)
C72H85N19O18S5

>  <MolWeight> (587)
1664.8868

>  <Cat> (587)
S4354

>  <Name> (587)
Thiostrepton

>  <Synonyms> (587)
Alaninamide, Bryamycin, Thiactin

>  <Target> (587)
Others

>  <Form> (587)
Free Base

>  <CAS> (587)
1393-48-2

>  <URL> (587)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (588)
4635

>  <Formula> (588)
C6H7N5O3

>  <MolWeight> (588)
197.15148

>  <Cat> (588)
S5677

>  <Name> (588)
Xanthopterin Hydrate

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Hydrate

>  <CAS> (588)
5979-01-1

>  <URL> (588)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/04072414082D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  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
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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M  END
>  <Mol_ID> (589)
4641

>  <Formula> (589)
C15H8N2O2

>  <MolWeight> (589)
248.23622

>  <Cat> (589)
S5686

>  <Name> (589)
Tryptanthrin

>  <Synonyms> (589)
N/A

>  <Target> (589)
Immunology & Inflammation related

>  <Form> (589)
Free Base

>  <CAS> (589)
13220-57-0

>  <URL> (589)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/04072414082D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  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  2  0  0  0  0
M  END
>  <Mol_ID> (590)
4692

>  <Formula> (590)
C6H11NOS2

>  <MolWeight> (590)
177.28764

>  <Cat> (590)
S5771

>  <Name> (590)
Sulforaphane

>  <Synonyms> (590)
N/A

>  <Target> (590)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (590)
Free Base

>  <CAS> (590)
4478-93-7

>  <URL> (590)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/04072414082D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (591)
4719

>  <Formula> (591)
C11H15BrN2O

>  <MolWeight> (591)
271.1536

>  <Cat> (591)
S5810

>  <Name> (591)
UF010

>  <Synonyms> (591)
N/A

>  <Target> (591)
HDAC

>  <Form> (591)
Free Base

>  <CAS> (591)
537672-41-6

>  <URL> (591)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/04072414082D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (592)
4721

>  <Formula> (592)
C22H28ClNO5

>  <MolWeight> (592)
421.91442

>  <Cat> (592)
S5812

>  <Name> (592)
Choline Fenofibrate

>  <Synonyms> (592)
ABT-335

>  <Target> (592)
PPAR

>  <Form> (592)
Free Base

>  <CAS> (592)
856676-23-8

>  <URL> (592)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    2.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    5.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.3975    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (593)
4725

>  <Formula> (593)
C19H18N2O5S2

>  <MolWeight> (593)
418.48662

>  <Cat> (593)
S5817

>  <Name> (593)
GSK0660

>  <Synonyms> (593)
N/A

>  <Target> (593)
PPAR

>  <Form> (593)
Free Base

>  <CAS> (593)
1014691-61-2

>  <URL> (593)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/04072414082D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (594)
4732

>  <Formula> (594)
C9H10O

>  <MolWeight> (594)
134.1751

>  <Cat> (594)
S5824

>  <Name> (594)
Cinnamyl alcohol

>  <Synonyms> (594)
N/A

>  <Target> (594)
PPAR

>  <Form> (594)
Free Base

>  <CAS> (594)
104-54-1

>  <URL> (594)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (595)
4741

>  <Formula> (595)
C15H16N2O2

>  <MolWeight> (595)
256.29974

>  <Cat> (595)
S8773

>  <Name> (595)
TH34

>  <Synonyms> (595)
N/A

>  <Target> (595)
HDAC

>  <Form> (595)
Free Base

>  <CAS> (595)
2196203-96-8

>  <URL> (595)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.4086    2.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7321    2.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2859    3.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    2.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6114    1.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8226    0.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155    4.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3619    3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7001    4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.7861    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    6.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (596)
4758

>  <Formula> (596)
C9H13N2O9P

>  <MolWeight> (596)
324.181281

>  <Cat> (596)
S9451

>  <Name> (596)
Uridine 5'-monophosphate

>  <Synonyms> (596)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (596)
DNA/RNA Synthesis

>  <Form> (596)
Free Base

>  <CAS> (596)
58-97-9

>  <URL> (596)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (597)
4780

>  <Formula> (597)
C10H12O2

>  <MolWeight> (597)
164.20108

>  <Cat> (597)
S9480

>  <Name> (597)
Raspberry Ketone

>  <Synonyms> (597)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (597)
PPAR

>  <Form> (597)
Free Base

>  <CAS> (597)
5471-51-2

>  <URL> (597)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/04072414082D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    7.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 53 56  1  0  0  0  0
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M  END
>  <Mol_ID> (598)
4795

>  <Formula> (598)
C44H64O24

>  <MolWeight> (598)
976.96456

>  <Cat> (598)
S9511

>  <Name> (598)
Crocin I

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
94238-00-3

>  <URL> (598)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/04072414082D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
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  9  2  1  0  0  0  0
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 12  3  2  0  0  0  0
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 20  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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 14  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (599)
4796

>  <Formula> (599)
C30H48O5

>  <MolWeight> (599)
488.69912

>  <Cat> (599)
S9514

>  <Name> (599)
Rotundic acid

>  <Synonyms> (599)
Rutundic acid

>  <Target> (599)
Akt,mTOR,p38 MAPK

>  <Form> (599)
Free Base

>  <CAS> (599)
20137-37-5

>  <URL> (599)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04072414082D

 31 30  0  0  0  0  0  0  0  0999 V2000
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   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  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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 19 20  2  0  0  0  0
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 24 25  2  0  0  0  0
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 28 29  2  0  0  0  0
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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (600)
4907

>  <Formula> (600)
C9H14N3Na2O14P3

>  <MolWeight> (600)
527.119983

>  <Cat> (600)
S6077

>  <Name> (600)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (600)
N/A

>  <Target> (600)
DNA/RNA Synthesis

>  <Form> (600)
disodium salt

>  <CAS> (600)
36051-68-0

>  <URL> (600)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/04072414082D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (601)
4930

>  <Formula> (601)
C8H10NO6PR

>  <MolWeight> (601)
247.141861

>  <Cat> (601)
S6115

>  <Name> (601)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (601)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (601)
DNA/RNA Synthesis

>  <Form> (601)
hydrate

>  <CAS> (601)
853645-22-4

>  <URL> (601)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/04072414082D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4185    2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (602)
4936

>  <Formula> (602)
C5H6N2O3

>  <MolWeight> (602)
142.11274

>  <Cat> (602)
S6127

>  <Name> (602)
5-Hydroxymethyluracil

>  <Synonyms> (602)
N/A

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
4433-40-3

>  <URL> (602)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (603)
4940

>  <Formula> (603)
C10H15N3O5

>  <MolWeight> (603)
257.2432

>  <Cat> (603)
S6138

>  <Name> (603)
5-Methylcytidine

>  <Synonyms> (603)
N/A

>  <Target> (603)
Nucleoside Analog/Antimetabolite

>  <Form> (603)
free base

>  <CAS> (603)
2140-61-6

>  <URL> (603)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/04072414082D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (604)
4978

>  <Formula> (604)
C6H10O2

>  <MolWeight> (604)
114.1424

>  <Cat> (604)
S6265

>  <Name> (604)
¦Ã-caprolactone

>  <Synonyms> (604)
N/A

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
695-06-7

>  <URL> (604)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/04072414082D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    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
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (605)
5051

>  <Formula> (605)
C5H7N3O

>  <MolWeight> (605)
125.12858

>  <Cat> (605)
S6021

>  <Name> (605)
5-Methylcytosine

>  <Synonyms> (605)
N/A

>  <Target> (605)
Others

>  <Form> (605)
free base

>  <CAS> (605)
554-01-8

>  <URL> (605)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (606)
5093

>  <Formula> (606)
C18H20FN3O4

>  <MolWeight> (606)
361.3675032

>  <Cat> (606)
S1463

>  <Name> (606)
Ofloxacin

>  <Synonyms> (606)
DL8280

>  <Target> (606)
Topoisomerase

>  <Form> (606)
Free Base

>  <CAS> (606)
82419-36-1

>  <URL> (606)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/04072414082D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (607)
5097

>  <Formula> (607)
C12H15ClO3

>  <MolWeight> (607)
242.6987

>  <Cat> (607)
S1820

>  <Name> (607)
Clofibrate

>  <Target> (607)
Others

>  <Form> (607)
Free Base

>  <CAS> (607)
637-07-0

>  <URL> (607)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/04072414082D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  3  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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (608)
5098

>  <Formula> (608)
C22H26O4

>  <MolWeight> (608)
354.43944

>  <Cat> (608)
S2072

>  <Name> (608)
Seratrodast(AA-2414)

>  <Synonyms> (608)
ABT-001

>  <Target> (608)
Prostaglandin Receptor

>  <Form> (608)
Free Base

>  <CAS> (608)
112665-43-7

>  <URL> (608)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/04072414082D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3912    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8983    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
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (609)
5115

>  <Formula> (609)
C27H27N7O2S

>  <MolWeight> (609)
513.61398

>  <Cat> (609)
S2684

>  <Name> (609)
Pidnarulex (CX-5461)

>  <Synonyms> (609)
N/A

>  <Target> (609)
DNA/RNA Synthesis

>  <Form> (609)
Free Base

>  <CAS> (609)
1138549-36-6

>  <URL> (609)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    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
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    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
   12.9290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (610)
5140

>  <Formula> (610)
C16H21Cl2N3O2

>  <MolWeight> (610)
358.26284

>  <Cat> (610)
S5939

>  <Name> (610)
Bendamustine (SDX105)

>  <Synonyms> (610)
SDX105

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
16506-27-7

>  <URL> (610)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (611)
5145

>  <Formula> (611)
C20H22ClN3O

>  <MolWeight> (611)
355.86118

>  <Cat> (611)
S5948

>  <Name> (611)
Amodiaquine

>  <Synonyms> (611)
N/A

>  <Target> (611)
DNA/RNA Synthesis,Parasite

>  <Form> (611)
Free Base

>  <CAS> (611)
86-42-0

>  <URL> (611)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/04072414082D

 28 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   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    4.9000    0.0000 N   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    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  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
 20 15  1  0  0  0  0
 16  1  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (612)
5183

>  <Formula> (612)
C18H12CrN3O6

>  <MolWeight> (612)
418.30048

>  <Cat> (612)
S6443

>  <Name> (612)
Chromium picolinate

>  <Synonyms> (612)
N/A

>  <Target> (612)
IGF-1R

>  <Form> (612)
Free Base

>  <CAS> (612)
14639-25-9

>  <URL> (612)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/04072414082D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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  9  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
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (613)
5185

>  <Formula> (613)
C34H31CuN4Na3O6

>  <MolWeight> (613)
724.14845

>  <Cat> (613)
S6445

>  <Name> (613)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (613)
N/A

>  <Target> (613)
Others

>  <Form> (613)
sodium copper salt

>  <CAS> (613)
11006-34-1

>  <URL> (613)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/04072414082D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6430    6.3103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    7.7175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8398    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (614)
5189

>  <Formula> (614)
C17H18F2N2O

>  <MolWeight> (614)
304.3344264

>  <Cat> (614)
S2132

>  <Name> (614)
SR-4370

>  <Synonyms> (614)
N/A

>  <Target> (614)
HDAC

>  <Form> (614)
Free Base

>  <CAS> (614)
1816294-67-3

>  <URL> (614)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8639    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9130    8.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (615)
5207

>  <Formula> (615)
C20H24N2OS

>  <MolWeight> (615)
340.48236

>  <Cat> (615)
S6471

>  <Name> (615)
Lucanthone

>  <Synonyms> (615)
N/A

>  <Target> (615)
Autophagy

>  <Form> (615)
Free Base

>  <CAS> (615)
479-50-5

>  <URL> (615)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/04072414082D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 Cl  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
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (616)
5227

>  <Formula> (616)
C19H28Cl2N4O2

>  <MolWeight> (616)
415.35722

>  <Cat> (616)
S8769

>  <Name> (616)
Tinostamustine(EDO-S101)

>  <Synonyms> (616)
N/A

>  <Target> (616)
HDAC

>  <Form> (616)
Free Base

>  <CAS> (616)
1236199-60-2

>  <URL> (616)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 15  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 13  2  0  0  0  0
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 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (617)
6485

>  <Formula> (617)
C19H14F3N3O3

>  <MolWeight> (617)
389.3279696

>  <Cat> (617)
S6498

>  <Name> (617)
T56-LIMKi

>  <Synonyms> (617)
N/A

>  <Target> (617)
LIM kinase

>  <Form> (617)
free base

>  <CAS> (617)
924473-59-6

>  <URL> (617)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/04072414082D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
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 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (618)
6491

>  <Formula> (618)
C16H15N3O2

>  <MolWeight> (618)
281.3092

>  <Cat> (618)
S6506

>  <Name> (618)
Compound 401

>  <Synonyms> (618)
N/A

>  <Target> (618)
DNA-PK,mTOR

>  <Form> (618)
free base

>  <CAS> (618)
168425-64-7

>  <URL> (618)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04072414082D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   10.5000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 14 23  1  0  0  0  0
 12 13  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
 25 26  1  0  0  0  0
  2 25  1  0  0  0  0
 27 28  2  0  0  0  0
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  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (619)
6511

>  <Formula> (619)
C19H23O10PS

>  <MolWeight> (619)
474.418681

>  <Cat> (619)
S6533

>  <Name> (619)
Briciclib

>  <Synonyms> (619)
ON-014185

>  <Target> (619)
eIF

>  <Form> (619)
free base

>  <CAS> (619)
865783-99-9

>  <URL> (619)
http://www.selleck.cn/products/briciclib.html

$$$$

csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  5  1  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
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  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (620)
6512

>  <Formula> (620)
C16H14N2O2S2

>  <MolWeight> (620)
330.42456

>  <Cat> (620)
S6536

>  <Name> (620)
TTP 22

>  <Synonyms> (620)
N/A

>  <Target> (620)
Casein Kinase

>  <Form> (620)
free base

>  <CAS> (620)
329907-28-0

>  <URL> (620)
http://www.selleck.cn/products/ttp-22.html

$$$$

csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  9  3  1  0  0  0  0
 12  3  1  0  0  0  0
  7  4  1  0  0  0  0
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  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  2  0  0  0  0
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 10  8  1  0  0  0  0
 13 10  1  0  0  0  0
 23 11  1  0  0  0  0
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 25 12  1  0  0  0  0
 26 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  2  0  0  0  0
 20 15  1  0  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
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 29 20  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (621)
6513

>  <Formula> (621)
C20H28N6O3

>  <MolWeight> (621)
400.47472

>  <Cat> (621)
S6537

>  <Name> (621)
CVT-313

>  <Synonyms> (621)
N/A

>  <Target> (621)
CDK

>  <Form> (621)
free base

>  <CAS> (621)
199986-75-9

>  <URL> (621)
http://www.selleck.cn/products/cvt-313.html

$$$$

csChFnd80/04072414082D

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6517

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>  <Synonyms> (622)
N/A

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Casein Kinase

>  <Form> (622)
free base

>  <CAS> (622)
1454585-06-8

>  <URL> (622)
http://www.selleck.cn/products/sr-3029.html

$$$$

csChFnd80/04072414082D

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M  END
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6535

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335.3269496

>  <Cat> (623)
S6578

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>  <Synonyms> (623)
N/A

>  <Target> (623)
Casein Kinase

>  <Form> (623)
free base

>  <CAS> (623)
1353867-91-0

>  <URL> (623)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
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6554

>  <Formula> (624)
C21H24N4O4

>  <MolWeight> (624)
396.43966

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S8743

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>  <Synonyms> (624)
N/A

>  <Target> (624)
HDAC

>  <Form> (624)
free base

>  <CAS> (624)
1815580-06-3

>  <URL> (624)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/04072414082D

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>  <Mol_ID> (625)
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>  <Formula> (625)
C16H19ClN6O

>  <MolWeight> (625)
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>  <Cat> (625)
S6540

>  <Name> (625)
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>  <Synonyms> (625)
N/A

>  <Target> (625)
CDK

>  <Form> (625)
Free Base

>  <CAS> (625)
212779-48-1

>  <URL> (625)
http://www.selleck.cn/products/ng-52.html

$$$$

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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (626)
6581

>  <Formula> (626)
C13H26N2O4

>  <MolWeight> (626)
274.35654

>  <Cat> (626)
S6551

>  <Name> (626)
Adelmidrol

>  <Synonyms> (626)
N/A

>  <Target> (626)
Immunology & Inflammation related

>  <Form> (626)
Free Base

>  <CAS> (626)
1675-66-7

>  <URL> (626)
http://www.selleck.cn/products/adelmidrol.html

$$$$

csChFnd80/04072414082D

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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (627)
6606

>  <Formula> (627)
C17H16N8

>  <MolWeight> (627)
332.36254

>  <Cat> (627)
S6623

>  <Name> (627)
APY29

>  <Synonyms> (627)
N/A

>  <Target> (627)
IRE1

>  <Form> (627)
Free Base

>  <CAS> (627)
1216665-49-4

>  <URL> (627)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/04072414082D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (628)
6609

>  <Formula> (628)
C23H15F2NO2

>  <MolWeight> (628)
375.3675064

>  <Cat> (628)
S6626

>  <Name> (628)
Brequinar (DUP785)

>  <Synonyms> (628)
NSC 368390

>  <Target> (628)
Dehydrogenase

>  <Form> (628)
Free Base

>  <CAS> (628)
96187-53-0

>  <URL> (628)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/04072414082D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 18  5  2  0  0  0  0
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 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
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 31 25  2  0  0  0  0
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M  END
>  <Mol_ID> (629)
6613

>  <Formula> (629)
C25H28ClN3O4

>  <MolWeight> (629)
469.96052

>  <Cat> (629)
S6631

>  <Name> (629)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (629)
N/A

>  <Target> (629)
Topoisomerase

>  <Form> (629)
Hydrochloride

>  <CAS> (629)
213819-48-8

>  <URL> (629)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04072414082D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (630)
6644

>  <Formula> (630)
C19H22Cl2FN5

>  <MolWeight> (630)
410.3158832

>  <Cat> (630)
S6734

>  <Name> (630)
PF-670462

>  <Synonyms> (630)
N/A

>  <Target> (630)
Casein Kinase

>  <Form> (630)
Free Base

>  <CAS> (630)
950912-80-8

>  <URL> (630)
http://www.selleck.cn/products/pf-670462.html

$$$$

csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
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C18H16O2

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MN 64

>  <Synonyms> (631)
N/A

>  <Target> (631)
PARP

>  <Form> (631)
Free Base

>  <CAS> (631)
92831-11-3

>  <URL> (631)
http://www.selleck.cn/products/mn-64.html

$$$$

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M  END
>  <Mol_ID> (632)
6651

>  <Formula> (632)
C25H19N5OS2

>  <MolWeight> (632)
469.58126

>  <Cat> (632)
S6744

>  <Name> (632)
Inauhzin

>  <Synonyms> (632)
N/A

>  <Target> (632)
Sirtuin

>  <Form> (632)
Free Base

>  <CAS> (632)
309271-94-1

>  <URL> (632)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/04072414082D

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>  <Mol_ID> (633)
6652

>  <Formula> (633)
C25H26N2O5

>  <MolWeight> (633)
434.48434

>  <Cat> (633)
S6745

>  <Name> (633)
JW55

>  <Synonyms> (633)
N/A

>  <Target> (633)
PARP,Wnt/beta-catenin

>  <Form> (633)
Free Base

>  <CAS> (633)
664993-53-7

>  <URL> (633)
http://www.selleck.cn/products/jw55.html

$$$$

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>  <Mol_ID> (634)
6654

>  <Formula> (634)
C22H23N5O2S

>  <MolWeight> (634)
421.51532

>  <Cat> (634)
S6747

>  <Name> (634)
SW-044248

>  <Synonyms> (634)
N/A

>  <Target> (634)
Topoisomerase

>  <Form> (634)
Free Base

>  <CAS> (634)
522650-83-5

>  <URL> (634)
http://www.selleck.cn/products/sw-044248.html

$$$$

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  3 25  1  0  0  0  0
M  END
>  <Mol_ID> (635)
6655

>  <Formula> (635)
C24H18F3N3O3S2

>  <MolWeight> (635)
517.5432296

>  <Cat> (635)
S6748

>  <Name> (635)
ML364

>  <Synonyms> (635)
N/A

>  <Target> (635)
DUB

>  <Form> (635)
Free Base

>  <CAS> (635)
1991986-30-1

>  <URL> (635)
http://www.selleck.cn/products/ml364.html

$$$$

csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3118    0.6281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (636)
6669

>  <Formula> (636)
C19H13F5N6

>  <MolWeight> (636)
420.338736

>  <Cat> (636)
S8820

>  <Name> (636)
Unesbulin (PTC596)

>  <Synonyms> (636)
N/A

>  <Target> (636)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (636)
Free Base

>  <CAS> (636)
1610964-64-1

>  <URL> (636)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/04072414082D

 28 32  0  0  0  0  0  0  0  0999 V2000
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   10.7605    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5834    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  2  0  0  0  0
  7 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 28 17  1  0  0  0  0
M  END
>  <Mol_ID> (637)
6672

>  <Formula> (637)
C18H20N8O2

>  <MolWeight> (637)
380.4038

>  <Cat> (637)
S8843

>  <Name> (637)
AZD7648

>  <Synonyms> (637)
N/A

>  <Target> (637)
DNA-PK

>  <Form> (637)
Free Base

>  <CAS> (637)
2230820-11-6

>  <URL> (637)
http://www.selleck.cn/products/azd7648.html

$$$$

csChFnd80/04072414082D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 25 35  1  0  0  0  0
M  END
>  <Mol_ID> (638)
6673

>  <Formula> (638)
C21H18ClF5N4O4

>  <MolWeight> (638)
520.837036

>  <Cat> (638)
S8847

>  <Name> (638)
Orludodstat (BAY 2402234)

>  <Synonyms> (638)
N/A

>  <Target> (638)
Dehydrogenase

>  <Form> (638)
Free Base

>  <CAS> (638)
2225819-06-5

>  <URL> (638)
http://www.selleck.cn/products/bay-2402234.html

$$$$

csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (639)
6690

>  <Formula> (639)
C22H27N5O2

>  <MolWeight> (639)
393.48208

>  <Cat> (639)
S6642

>  <Name> (639)
Branaplam (LMI070)

>  <Synonyms> (639)
N/A

>  <Target> (639)
SMN

>  <Form> (639)
Free Base

>  <CAS> (639)
1562338-42-4

>  <URL> (639)
http://www.selleck.cn/products/branaplam-lmi070.html

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csChFnd80/04072414082D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (640)
6697

>  <Formula> (640)
C18H37NO2

>  <MolWeight> (640)
299.49188

>  <Cat> (640)
S2210

>  <Name> (640)
Sphingosine

>  <Synonyms> (640)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (640)
Others

>  <Form> (640)
Free Base

>  <CAS> (640)
123-78-4

>  <URL> (640)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (641)
6700

>  <Formula> (641)
C17H18ClN5O2

>  <MolWeight> (641)
359.81012

>  <Cat> (641)
S2249

>  <Name> (641)
PF 4800567

>  <Synonyms> (641)
N/A

>  <Target> (641)
Casein Kinase

>  <Form> (641)
Free Base

>  <CAS> (641)
1188296-52-7

>  <URL> (641)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/04072414082D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (642)
6702

>  <Formula> (642)
C11H15ClN2O5

>  <MolWeight> (642)
290.7002

>  <Cat> (642)
S2935

>  <Name> (642)
Nicotinamide Riboside Chloride

>  <Synonyms> (642)
N/A

>  <Target> (642)
Sirtuin

>  <Form> (642)
Chloride

>  <CAS> (642)
23111-00-4

>  <URL> (642)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/04072414082D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (643)
6704

>  <Formula> (643)
C19H23N3O2

>  <MolWeight> (643)
325.40482

>  <Cat> (643)
S6548

>  <Name> (643)
NKL 22

>  <Synonyms> (643)
N/A

>  <Target> (643)
HDAC

>  <Form> (643)
Free Base

>  <CAS> (643)
537034-15-4

>  <URL> (643)
http://www.selleck.cn/products/nkl-22.html

$$$$

csChFnd80/04072414082D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 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
M  END
>  <Mol_ID> (644)
6729

>  <Formula> (644)
C21H38N2OS

>  <MolWeight> (644)
366.60422

>  <Cat> (644)
S6687

>  <Name> (644)
SIS17

>  <Synonyms> (644)
N/A

>  <Target> (644)
HDAC

>  <Form> (644)
Free Base

>  <CAS> (644)
2374313-54-7

>  <URL> (644)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
   12.1771    4.2005    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.4746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9646    6.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (645)
6738

>  <Formula> (645)
C17H16BrF4NO2

>  <MolWeight> (645)
422.2120528

>  <Cat> (645)
S8904

>  <Name> (645)
USP25/28 inhibitor AZ1

>  <Synonyms> (645)
N/A

>  <Target> (645)
DUB

>  <Form> (645)
Free Base

>  <CAS> (645)
2165322-94-9

>  <URL> (645)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/04072414082D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    3.7389    2.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7943    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9449    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    4.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1628    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0190    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (646)
6740

>  <Formula> (646)
C16H13N3

>  <MolWeight> (646)
247.29452

>  <Cat> (646)
S8909

>  <Name> (646)
UBCS039

>  <Synonyms> (646)
N/A

>  <Target> (646)
Sirtuin

>  <Form> (646)
Free Base

>  <CAS> (646)
358721-70-7

>  <URL> (646)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/04072414082D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6162    4.1712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    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  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (647)
6761

>  <Formula> (647)
C7H6N4O2

>  <MolWeight> (647)
178.14814

>  <Cat> (647)
S2426

>  <Name> (647)
Tirapazamine

>  <Synonyms> (647)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <CAS> (647)
27314-97-2

>  <URL> (647)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7252    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8635    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.2401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8635    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (648)
6770

>  <Formula> (648)
C12H13N3O3S

>  <MolWeight> (648)
279.31492

>  <Cat> (648)
S2600

>  <Name> (648)
Fexinidazole

>  <Synonyms> (648)
HOE-239, Fexinidazole Winthrop

>  <Target> (648)
DNA/RNA Synthesis

>  <Form> (648)
Free Base

>  <CAS> (648)
59729-37-2

>  <URL> (648)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    9.5244    8.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0626    1.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    7.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    9.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    4.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (649)
6776

>  <Formula> (649)
C18H16Cl2N4O2

>  <MolWeight> (649)
391.25124

>  <Cat> (649)
S8944

>  <Name> (649)
G150

>  <Synonyms> (649)
N/A

>  <Target> (649)
cGAS

>  <Form> (649)
Free Base

>  <CAS> (649)
2369751-30-2

>  <URL> (649)
http://www.selleck.cn/products/g150.html

$$$$

csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (650)
6777

>  <Formula> (650)
C20H15N3O6

>  <MolWeight> (650)
393.3496

>  <Cat> (650)
S2288

>  <Name> (650)
Rubitecan

>  <Synonyms> (650)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (650)
Topoisomerase

>  <Form> (650)
Free Base

>  <CAS> (650)
91421-42-0

>  <URL> (650)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/04072414082D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    5.4124    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
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (651)
6778

>  <Formula> (651)
C12H15N3O6

>  <MolWeight> (651)
297.264

>  <Cat> (651)
S2427

>  <Name> (651)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (651)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (651)
DNA/RNA Synthesis,p53

>  <Form> (651)
Free Base

>  <CAS> (651)
2451-62-9

>  <URL> (651)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/04072414082D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.1116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (652)
6786

>  <Formula> (652)
C16H19Cl2N3O4S

>  <MolWeight> (652)
420.31076

>  <Cat> (652)
S8900

>  <Name> (652)
SR18662

>  <Synonyms> (652)
N/A

>  <Target> (652)
KLF

>  <Form> (652)
Free Base

>  <CAS> (652)
2505001-62-5

>  <URL> (652)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/04072414082D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (653)
6796

>  <Formula> (653)
C15H14FN3O2

>  <MolWeight> (653)
287.2889632

>  <Cat> (653)
S8962

>  <Name> (653)
BRD3308

>  <Synonyms> (653)
N/A

>  <Target> (653)
HDAC

>  <Form> (653)
Free Base

>  <CAS> (653)
1550053-02-5

>  <URL> (653)
http://www.selleckchem.com/products/brd3308.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (654)
6827

>  <Formula> (654)
C12H8ClNO4S

>  <MolWeight> (654)
297.71422

>  <Cat> (654)
S6796

>  <Name> (654)
BTB-1

>  <Synonyms> (654)
N/A

>  <Target> (654)
Kinesin

>  <Form> (654)
Free Base

>  <CAS> (654)
86030-08-2

>  <URL> (654)
http://www.selleckchem.com/products/btb-1.html

$$$$

csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  3  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (655)
6836

>  <Formula> (655)
C12H13N5O4

>  <MolWeight> (655)
291.26272

>  <Cat> (655)
S6814

>  <Name> (655)
GS-441524

>  <Synonyms> (655)
N/A

>  <Target> (655)
Antiviral

>  <Form> (655)
Free Base

>  <CAS> (655)
1191237-69-0

>  <URL> (655)
http://www.selleckchem.com/products/gs-441524.html

$$$$

csChFnd80/04072414082D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    3.6538    7.6968    0.0000 C   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  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
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (656)
6842

>  <Formula> (656)
C9H18O5S

>  <MolWeight> (656)
238.30122

>  <Cat> (656)
S6826

>  <Name> (656)
IPTG

>  <Synonyms> (656)
Isopropyl ¦Â-D-thiogalactoside, Isopropyl thiogalactoside, Isopropyl ¦Â-D-1-thiogalactopyranoside, lad-y

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <CAS> (656)
367-93-1

>  <URL> (656)
http://www.selleckchem.com/products/iptg.html

$$$$

csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   13.8742    5.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (657)
6847

>  <Formula> (657)
C22H26F2N4O2

>  <MolWeight> (657)
416.4642464

>  <Cat> (657)
S8876

>  <Name> (657)
RK-287107

>  <Synonyms> (657)
N/A

>  <Target> (657)
PARP

>  <Form> (657)
Free Base

>  <CAS> (657)
2171386-10-8

>  <URL> (657)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.5085    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2769    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6425    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4308    4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  9 10  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (658)
6854

>  <Formula> (658)
C11H10N4OS

>  <MolWeight> (658)
246.2883

>  <Cat> (658)
S0102

>  <Name> (658)
L 189

>  <Synonyms> (658)
N/A

>  <Target> (658)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (658)
Free Base

>  <CAS> (658)
64232-83-3

>  <URL> (658)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0311    0.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8717    2.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  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
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (659)
6879

>  <Formula> (659)
C15H9F4N5OS

>  <MolWeight> (659)
383.3234728

>  <Cat> (659)
S0469

>  <Name> (659)
ML216

>  <Synonyms> (659)
CID-49852229

>  <Target> (659)
DNA/RNA Synthesis

>  <Form> (659)
Free Base

>  <CAS> (659)
1430213-30-1

>  <URL> (659)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/04072414082D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (660)
6894

>  <Formula> (660)
C21H22ClNO

>  <MolWeight> (660)
339.85848

>  <Cat> (660)
S4922

>  <Name> (660)
NSC 632839

>  <Synonyms> (660)
N/A

>  <Target> (660)
DUB,SUMO

>  <Form> (660)
Free Base

>  <CAS> (660)
157654-67-6

>  <URL> (660)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (661)
6898

>  <Formula> (661)
C17H15ClN2

>  <MolWeight> (661)
282.7674

>  <Cat> (661)
S6790

>  <Name> (661)
Ellipticine hydrochloride

>  <Synonyms> (661)
NSC 71795 hydrochloride, PZE

>  <Target> (661)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (661)
Hydrochloride

>  <CAS> (661)
5081-48-1

>  <URL> (661)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8417    2.0955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    6.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3089    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7256    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751    2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3131    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5256    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5256    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (662)
6906

>  <Formula> (662)
C24H26N2O3S

>  <MolWeight> (662)
422.53984

>  <Cat> (662)
S6836

>  <Name> (662)
TH-257

>  <Synonyms> (662)
N/A

>  <Target> (662)
LIM kinase

>  <Form> (662)
Free Base

>  <CAS> (662)
2244678-29-1

>  <URL> (662)
http://www.selleckchem.com/products/th-257.html

$$$$

csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4041    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    5.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    5.7765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 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
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
 25 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 28  1  0  0  0  0
 13 23  1  0  0  0  0
  1 16  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <Mol_ID> (663)
6907

>  <Formula> (663)
C20H19ClN6O2

>  <MolWeight> (663)
410.85686

>  <Cat> (663)
S6837

>  <Name> (663)
R-10015

>  <Synonyms> (663)
N/A

>  <Target> (663)
LIM kinase

>  <Form> (663)
Free Base

>  <CAS> (663)
2097938-51-5

>  <URL> (663)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/04072414082D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4248    7.4811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4649    1.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    4.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    5.8076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    3.1581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3336    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7893    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    5.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    3.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7874    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609    4.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7535    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5745    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 17 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (664)
6909

>  <Formula> (664)
C19H12Cl2N4O3

>  <MolWeight> (664)
415.22958

>  <Cat> (664)
S6841

>  <Name> (664)
RU.521

>  <Synonyms> (664)
RU320521

>  <Target> (664)
cGAS

>  <Form> (664)
Free Base

>  <CAS> (664)
2262452-06-0

>  <URL> (664)
http://www.selleckchem.com/products/ru-521.html

$$$$

csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    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
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (665)
6912

>  <Formula> (665)
C10H13FN2O4

>  <MolWeight> (665)
244.2196232

>  <Cat> (665)
S6848

>  <Name> (665)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (665)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (665)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (665)
Free Base

>  <CAS> (665)
25526-93-6

>  <URL> (665)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    4.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.7657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    3.3672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    5.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    5.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    4.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    3.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0889    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6891    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3011    1.4193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022    6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027    8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173    9.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6276    8.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6206    7.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    6.3817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    6.3966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  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
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 12 20  1  0  0  0  0
 11 16  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (666)
6949

>  <Formula> (666)
C17H14Cl2F2N4OS

>  <MolWeight> (666)
431.2870664

>  <Cat> (666)
S0185

>  <Name> (666)
BMS-5

>  <Synonyms> (666)
LIMKi 3

>  <Target> (666)
LIM kinase

>  <Form> (666)
free base

>  <CAS> (666)
1338247-35-0

>  <URL> (666)
http://www.selleckchem.com/products/bms-5.html

$$$$

csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.0161    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8036    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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
 17 21  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (667)
6961

>  <Formula> (667)
C16H18N2O2S

>  <MolWeight> (667)
302.39132

>  <Cat> (667)
S0279

>  <Name> (667)
Dimethylenastron

>  <Synonyms> (667)
Eg5 Inhibitor III

>  <Target> (667)
HSP (HSP90),Kinesin

>  <Form> (667)
free base

>  <CAS> (667)
863774-58-7

>  <URL> (667)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (668)
6962

>  <Formula> (668)
C16H17N5O2

>  <MolWeight> (668)
311.33848

>  <Cat> (668)
S0280

>  <Name> (668)
Madrasin

>  <Synonyms> (668)
DDD00107587

>  <Target> (668)
DNA/RNA Synthesis

>  <Form> (668)
free base

>  <CAS> (668)
374913-63-0

>  <URL> (668)
http://www.selleckchem.com/products/madrasin.html

$$$$

csChFnd80/04072414082D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    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
    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  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
  6 13  1  0  0  0  0
  8 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <Mol_ID> (669)
6973

>  <Formula> (669)
C17H9NO3

>  <MolWeight> (669)
275.25826

>  <Cat> (669)
S0399

>  <Name> (669)
SJB2-043

>  <Synonyms> (669)
N/A

>  <Target> (669)
DUB

>  <Form> (669)
free base

>  <CAS> (669)
63388-44-3

>  <URL> (669)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6549    9.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2189    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2301    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   10.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (670)
6987

>  <Formula> (670)
C19H11ClN3NaO2

>  <MolWeight> (670)
371.75231

>  <Cat> (670)
S0707

>  <Name> (670)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (670)
CX-4945 sodium salt

>  <Target> (670)
Casein Kinase

>  <Form> (670)
sodium

>  <CAS> (670)
1309357-15-0

>  <URL> (670)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/04072414082D

 32 34  0  0  0  0  0  0  0  0999 V2000
    5.2325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    4.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    7.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    6.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    5.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6307    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925    1.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5790    0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    4.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.6074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3055    3.3050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7261    6.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    4.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  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
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (671)
6988

>  <Formula> (671)
C22H22F3N3O4

>  <MolWeight> (671)
449.4229896

>  <Cat> (671)
S0709

>  <Name> (671)
Tubastatin A TFA

>  <Synonyms> (671)
Tubastatin A trifluoroacetate salt

>  <Target> (671)
Apoptosis related,Autophagy,HDAC

>  <Form> (671)
trifluoroacetate

>  <CAS> (671)
1239262-52-2

>  <URL> (671)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

$$$$

csChFnd80/04072414082D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    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
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 15 17  1  0  0  0  0
 20 23  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (672)
7008

>  <Formula> (672)
C18H21N3OS

>  <MolWeight> (672)
327.44384

>  <Cat> (672)
S2176

>  <Name> (672)
Tenovin-3

>  <Synonyms> (672)
N/A

>  <Target> (672)
p53,Sirtuin

>  <Form> (672)
free base

>  <CAS> (672)
1011301-27-1

>  <URL> (672)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/04072414082D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (673)
7024

>  <Formula> (673)
C26H34O6

>  <MolWeight> (673)
442.54456

>  <Cat> (673)
S3224

>  <Name> (673)
Cinobufagin

>  <Synonyms> (673)
Cinobufagine

>  <Target> (673)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (673)
free base

>  <CAS> (673)
470-37-1

>  <URL> (673)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 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 15  1  0  0  0  0
 21 24  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Mol_ID> (674)
7050

>  <Formula> (674)
C16H18O9

>  <MolWeight> (674)
354.30872

>  <Cat> (674)
S3262

>  <Name> (674)
Scopolin

>  <Synonyms> (674)
N/A

>  <Target> (674)
Sirtuin

>  <Form> (674)
free base

>  <CAS> (674)
531-44-2

>  <URL> (674)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/04072414082D

 38 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    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  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
  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 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 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (675)
7059

>  <Formula> (675)
C30H16O8

>  <MolWeight> (675)
504.44324

>  <Cat> (675)
S3273

>  <Name> (675)
Hypericin

>  <Synonyms> (675)
Hyp, HY

>  <Target> (675)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (675)
free base

>  <CAS> (675)
548-04-9

>  <URL> (675)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/04072414082D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (676)
7061

>  <Formula> (676)
C12H16O4

>  <MolWeight> (676)
224.25304

>  <Cat> (676)
S3275

>  <Name> (676)
Senkyunolide I

>  <Synonyms> (676)
SEI, SENI

>  <Target> (676)
Apoptosis related,Bcl-2,Caspase,ERK,Nrf2

>  <Form> (676)
free base

>  <CAS> (676)
94596-28-8

>  <URL> (676)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/04072414082D

 14 15  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
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (677)
7073

>  <Formula> (677)
C11H12O3

>  <MolWeight> (677)
192.21118

>  <Cat> (677)
S3291

>  <Name> (677)
Myristicin

>  <Synonyms> (677)
Myristicine

>  <Target> (677)
MAO,P450 (e.g. CYP17)

>  <Form> (677)
free base

>  <CAS> (677)
607-91-0

>  <URL> (677)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/04072414082D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    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
    3.6373    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
  2  3  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (678)
7098

>  <Formula> (678)
C27H33ClN2O4

>  <MolWeight> (678)
485.01492

>  <Cat> (678)
S6760

>  <Name> (678)
LM22B-10

>  <Synonyms> (678)
N/A

>  <Target> (678)
Akt,ERK,Trk receptor

>  <Form> (678)
free base

>  <CAS> (678)
342777-54-2

>  <URL> (678)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6499    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    4.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    6.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6499    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    7.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    9.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
  4  2  1  0  0  0  0
  4 23  1  1  0  0  0
M  END
>  <Mol_ID> (679)
7105

>  <Formula> (679)
C20H20N2O

>  <MolWeight> (679)
304.3856

>  <Cat> (679)
S6845

>  <Name> (679)
GRL0617

>  <Synonyms> (679)
N/A

>  <Target> (679)
DUB,SARS-CoV

>  <Form> (679)
free base

>  <CAS> (679)
1093070-16-6

>  <URL> (679)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/04072414082D

 18 16  0  0  0  0  0  0  0  0999 V2000
   19.2895    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2895    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0813    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0459    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8688    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0459    2.5326    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7222   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.5951    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
  6  7  2  0  0  0  0
  1  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
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (680)
7111

>  <Formula> (680)
C5H7N6NaO5S

>  <MolWeight> (680)
286.20105

>  <Cat> (680)
S6854

>  <Name> (680)
Triazavirin

>  <Synonyms> (680)
TZV, Riamilovir

>  <Target> (680)
DNA/RNA Synthesis,Influenza Virus,Nucleoside Analog/Antimetabolite

>  <Form> (680)
free base

>  <CAS> (680)
928659-17-0

>  <URL> (680)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2224    3.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    7.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0030    4.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    4.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4344    6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (681)
7118

>  <Formula> (681)
C17H12FN3

>  <MolWeight> (681)
277.2956832

>  <Cat> (681)
S6878

>  <Name> (681)
GSK2643943A

>  <Synonyms> (681)
N/A

>  <Target> (681)
DUB

>  <Form> (681)
free base

>  <CAS> (681)
2449301-27-1

>  <URL> (681)
http://www.selleckchem.com/products/gsk2643943a.html

$$$$

csChFnd80/04072414082D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8859    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6879    3.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0021    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4362    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 19 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
  6 26  1  0  0  0  0
 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
>  <Mol_ID> (682)
7119

>  <Formula> (682)
C26H29N5O4S

>  <MolWeight> (682)
507.60456

>  <Cat> (682)
S6880

>  <Name> (682)
SRT-1460

>  <Synonyms> (682)
N/A

>  <Target> (682)
Sirtuin

>  <Form> (682)
free base

>  <CAS> (682)
925432-73-1

>  <URL> (682)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/04072414082D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6403    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7976    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5150    3.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1859    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3630    5.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    5.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6391    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  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
 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
  9 18  2  0  0  0  0
 13 18  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
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (683)
7120

>  <Formula> (683)
C20H11N5OS

>  <MolWeight> (683)
369.39924

>  <Cat> (683)
S6882

>  <Name> (683)
HI-TOPK-032

>  <Synonyms> (683)
N/A

>  <Target> (683)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (683)
free base

>  <CAS> (683)
487020-03-1

>  <URL> (683)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1083    7.8157    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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  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
 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 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 16 24  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (684)
7125

>  <Formula> (684)
C15H13F3N6O2

>  <MolWeight> (684)
366.2979296

>  <Cat> (684)
S6893

>  <Name> (684)
PIN1 inhibitor API-1

>  <Synonyms> (684)
N/A

>  <Target> (684)
DNA/RNA Synthesis

>  <Form> (684)
free base

>  <CAS> (684)
680622-70-2

>  <URL> (684)
http://www.selleckchem.com/products/pin1-inhibitor-api-1.html

$$$$

csChFnd80/04072414082D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (685)
7130

>  <Formula> (685)
C10H20O2

>  <MolWeight> (685)
172.2646

>  <Cat> (685)
S6906

>  <Name> (685)
Capric acid

>  <Synonyms> (685)
DA, Decanoic acid, Decylic acid

>  <Target> (685)
GluR,PPAR

>  <Form> (685)
free base

>  <CAS> (685)
334-48-5

>  <URL> (685)
http://www.selleckchem.com/products/capric-acid.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   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
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  3 14  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (686)
7148

>  <Formula> (686)
C20H16Cl3N3O4

>  <MolWeight> (686)
468.71774

>  <Cat> (686)
S8850

>  <Name> (686)
JH-RE-06

>  <Synonyms> (686)
N/A

>  <Target> (686)
DNA/RNA Synthesis

>  <Form> (686)
free base

>  <CAS> (686)
1361227-90-8

>  <URL> (686)
http://www.selleckchem.com/products/jh-re-06.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.7847    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6291    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (687)
7156

>  <Formula> (687)
C18H19N5O3

>  <MolWeight> (687)
353.37516

>  <Cat> (687)
S8965

>  <Name> (687)
BO-264

>  <Synonyms> (687)
N/A

>  <Target> (687)
Apoptosis related,FGFR,TACC3

>  <Form> (687)
free base

>  <CAS> (687)
2408648-20-2

>  <URL> (687)
http://www.selleckchem.com/products/bo-264.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    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
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9099    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3307    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    6.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  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
  7 29  1  0  0  0  0
  7 30  2  0  0  0  0
M  END
>  <Mol_ID> (688)
7160

>  <Formula> (688)
C20H15F3N2O5

>  <MolWeight> (688)
420.3387096

>  <Cat> (688)
S8977

>  <Name> (688)
BCH001

>  <Synonyms> (688)
N/A

>  <Target> (688)
DNA/RNA Synthesis

>  <Form> (688)
free base

>  <CAS> (688)
384859-58-9

>  <URL> (688)
http://www.selleckchem.com/products/bch001.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.0373    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497    8.3942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.7988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9841    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  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (689)
7163

>  <Formula> (689)
C19H23FN2O3S

>  <MolWeight> (689)
378.4609232

>  <Cat> (689)
S8992

>  <Name> (689)
RBN012759

>  <Synonyms> (689)
N/A

>  <Target> (689)
PARP

>  <Form> (689)
free base

>  <CAS> (689)
2360851-29-0

>  <URL> (689)
http://www.selleckchem.com/products/rbn012759.html

$$$$

csChFnd80/04072414082D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (690)
7172

>  <Formula> (690)
C15H12O3

>  <MolWeight> (690)
240.25398

>  <Cat> (690)
S9634

>  <Name> (690)
Phenoxodiol (Haginin E)

>  <Synonyms> (690)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (690)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (690)
free base

>  <CAS> (690)
81267-65-4

>  <URL> (690)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/04072414082D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    1.4409    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    6.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    6.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    9.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7927    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7820    9.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4297    9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4196    7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    3.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
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 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 30 35  1  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
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 12 14  1  0  0  0  0
  4 38  1  0  0  0  0
  8 39  1  0  0  0  0
M  END
>  <Mol_ID> (691)
7173

>  <Formula> (691)
C25H29F2N9O3

>  <MolWeight> (691)
541.5530664

>  <Cat> (691)
S9639

>  <Name> (691)
VX-803 (M4344)

>  <Synonyms> (691)
ATR inhibitor 2

>  <Target> (691)
ATM/ATR,Chk

>  <Form> (691)
free base

>  <CAS> (691)
1613191-99-3

>  <URL> (691)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/04072414082D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.8353    4.8498    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.0456    5.1489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    7.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    6.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    3.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    5.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4726    2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    8.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    4.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   10.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   12.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    5.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1980    5.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0355    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  5  1  1  0  0  0
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M  END
>  <Mol_ID> (692)
7176

>  <Formula> (692)
C25H27F2N4O8P

>  <MolWeight> (692)
580.4744474

>  <Cat> (692)
S9649

>  <Name> (692)
Acelarin (NUC-1031)

>  <Synonyms> (692)
CPF-31, MTL-007, GTPL7389

>  <Target> (692)
DNA/RNA Synthesis

>  <Form> (692)
free base

>  <CAS> (692)
840506-29-8

>  <URL> (692)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/04072414082D

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 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
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 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
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 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (693)
7184

>  <Formula> (693)
C33H38N4O6

>  <MolWeight> (693)
586.67802

>  <Cat> (693)
S1198

>  <Name> (693)
Irinotecan (CPT-11)

>  <Synonyms> (693)
(+)-Irinotecan,CPT-11

>  <Target> (693)
Topoisomerase

>  <Form> (693)
Free Base

>  <CAS> (693)
97682-44-5

>  <URL> (693)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/04072414082D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (694)
7186

>  <Formula> (694)
C5H5N5

>  <MolWeight> (694)
135.1267

>  <Cat> (694)
S1981

>  <Name> (694)
Adenine

>  <Synonyms> (694)
6-Aminopurine

>  <Target> (694)
DNA/RNA Synthesis

>  <Form> (694)
Free Base

>  <CAS> (694)
73-24-5

>  <URL> (694)
https://www.selleckchem.com/products/adenine.html

$$$$

csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (695)
7197

>  <Formula> (695)
C15H12N2O2

>  <MolWeight> (695)
252.26798

>  <Cat> (695)
S0519

>  <Name> (695)
BYK204165

>  <Synonyms> (695)
N/A

>  <Target> (695)
PARP

>  <Form> (695)
Free Base

>  <CAS> (695)
1104546-89-5

>  <URL> (695)
https://www.selleckchem.com/products/byk204165.html

$$$$

csChFnd80/04072414082D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (696)
7207

>  <Formula> (696)
C20H16N2O

>  <MolWeight> (696)
300.35384

>  <Cat> (696)
S0732

>  <Name> (696)
GeA-69

>  <Synonyms> (696)
N/A

>  <Target> (696)
PARP

>  <Form> (696)
Free Base

>  <CAS> (696)
2143475-98-1

>  <URL> (696)
https://www.selleckchem.com/products/gea-69.html

$$$$

csChFnd80/04072414082D

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 10  4  1  0  0  0  0
 31 66  1  6  0  0  0
 66 22  1  0  0  0  0
  2  3  1  6  0  0  0
 33 67  1  6  0  0  0
 67 16  1  0  0  0  0
  8 11  1  6  0  0  0
 20 68  1  1  0  0  0
 34 35  1  0  0  0  0
 16 69  1  1  0  0  0
 35 36  1  0  0  0  0
 17 70  1  1  0  0  0
 36 45  1  0  0  0  0
 18 71  1  1  0  0  0
  2 34  1  0  0  0  0
 32 72  1  1  0  0  0
 37 38  1  0  0  0  0
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 16 21  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
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 35 37  1  0  0  0  0
 30 78  1  1  0  0  0
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 28 79  1  6  0  0  0
 40 41  1  0  0  0  0
 78 80  1  0  0  0  0
M  END
>  <Mol_ID> (697)
7224

>  <Formula> (697)
C51H82O21

>  <MolWeight> (697)
1031.18418

>  <Cat> (697)
S9156

>  <Name> (697)
Chonglou Saponin VII

>  <Synonyms> (697)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (697)
GSK-3

>  <Form> (697)
Free Base

>  <CAS> (697)
68124-04-9

>  <URL> (697)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/04072414082D

 69 76  0  0  0  0  0  0  0  0999 V2000
    1.3598    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805    3.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7823    2.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9908    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2098    6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187    5.5873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4008    4.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.7035   11.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1331   11.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3408   11.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3402   13.2069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1257    9.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3369    9.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.5359    6.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.7579    8.9933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5462    9.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1044    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1044    5.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    6.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    6.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9631    6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   13.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6962   12.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5338   11.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   12.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3298   10.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9631    9.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5267    5.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710    9.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3803    6.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3227   16.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
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 31 36  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  3  6  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5  4  1  0  0  0  0
 28 44  1  1  0  0  0
 17 22  1  0  0  0  0
 27 45  1  1  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 13 47  1  1  0  0  0
 20 21  1  0  0  0  0
 10 48  1  1  0  0  0
 21 22  1  0  0  0  0
 41 49  1  1  0  0  0
  5  6  1  0  0  0  0
 34 50  1  1  0  0  0
 20 23  1  6  0  0  0
 31 51  1  1  0  0  0
 43 52  1  6  0  0  0
 23 24  1  0  0  0  0
 33 53  1  6  0  0  0
 24 25  1  0  0  0  0
 38 54  1  6  0  0  0
  9 12  2  0  0  0  0
 42 55  1  6  0  0  0
 10 14  1  0  0  0  0
 40 56  1  6  0  0  0
 13 11  1  0  0  0  0
 24 57  1  6  0  0  0
 11 12  1  0  0  0  0
 17 58  1  6  0  0  0
 13 14  1  0  0  0  0
 14 59  1  6  0  0  0
 24 29  1  0  0  0  0
  5 60  1  6  0  0  0
 25 26  1  0  0  0  0
  6 61  1  6  0  0  0
 26 27  1  0  0  0  0
  1 62  1  0  0  0  0
 27 28  1  0  0  0  0
  1 63  1  0  0  0  0
 28 29  1  0  0  0  0
 19 64  1  0  0  0  0
  1  2  1  0  0  0  0
 19 65  1  0  0  0  0
 29 30  1  6  0  0  0
 61 66  1  0  0  0  0
  1  4  1  0  0  0  0
 61 67  2  0  0  0  0
 30 31  1  0  0  0  0
 35 68  1  6  0  0  0
 31 32  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
>  <Mol_ID> (698)
7240

>  <Formula> (698)
C47H76O16

>  <MolWeight> (698)
897.09674

>  <Cat> (698)
S9262

>  <Name> (698)
Raddeanin A

>  <Synonyms> (698)
Raddeanin R3, NSC382873

>  <Target> (698)
HDAC

>  <Form> (698)
Free Base

>  <CAS> (698)
89412-79-3

>  <URL> (698)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/04072414082D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1444    3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    9.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3972    7.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    3.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    1.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1398    1.7583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6138    7.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  1  0  0  0
  3 13  1  0  0  0  0
 17  4  1  1  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (699)
7261

>  <Formula> (699)
C11H16N4O4

>  <MolWeight> (699)
268.26914

>  <Cat> (699)
S9521

>  <Name> (699)
Pentostatin

>  <Synonyms> (699)
CI-825,Deoxycoformycin

>  <Target> (699)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (699)
Free Base

>  <CAS> (699)
53910-25-1

>  <URL> (699)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7999    0.0000 N   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
    2.4249    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    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    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3364    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 14 18  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (700)
7269

>  <Formula> (700)
C21H23Cl2N5O

>  <MolWeight> (700)
432.34622

>  <Cat> (700)
S0063

>  <Name> (700)
RG3039

>  <Synonyms> (700)
PF-06687859, PF 6687859, Quinazoline 495

>  <Target> (700)
DNA/RNA Synthesis

>  <Form> (700)
Free Base

>  <CAS> (700)
1005504-62-0

>  <URL> (700)
https://www.selleckchem.com/products/rg3039.html

$$$$

csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.1572    2.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    4.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    7.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    7.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (701)
7281

>  <Formula> (701)
C17H13NO2

>  <MolWeight> (701)
263.29062

>  <Cat> (701)
S0148

>  <Name> (701)
HAMNO

>  <Synonyms> (701)
NSC-111847

>  <Target> (701)
ATM/ATR

>  <Form> (701)
Free Base

>  <CAS> (701)
138736-73-9

>  <URL> (701)
https://www.selleckchem.com/products/nsc111847.html

$$$$

csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.5061    3.9566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0445    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453    5.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    5.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    5.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    4.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7857    6.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    5.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (702)
7299

>  <Formula> (702)
C22H16N2O5S

>  <MolWeight> (702)
420.43784

>  <Cat> (702)
S0283

>  <Name> (702)
COH-29

>  <Synonyms> (702)
RNR Inhibitor COH29

>  <Target> (702)
RNR

>  <Form> (702)
Free Base

>  <CAS> (702)
1190932-38-7

>  <URL> (702)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    0.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (703)
7332

>  <Formula> (703)
C16H12ClNO

>  <MolWeight> (703)
269.72558

>  <Cat> (703)
S0780

>  <Name> (703)
Oncrasin-1

>  <Synonyms> (703)
N/A

>  <Target> (703)
DNA/RNA Synthesis,PKC

>  <Form> (703)
Free Base

>  <CAS> (703)
75629-57-1

>  <URL> (703)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/04072414082D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  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
    7.2746    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
    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
   10.9119    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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   12.1244    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
   14.5492    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
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  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
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (704)
7347

>  <Formula> (704)
C19H15N3O5

>  <MolWeight> (704)
365.3395

>  <Cat> (704)
S0884

>  <Name> (704)
RA-9

>  <Synonyms> (704)
N/A

>  <Target> (704)
Apoptosis related,DUB

>  <Form> (704)
Free Base

>  <CAS> (704)
919091-63-7

>  <URL> (704)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (705)
7349

>  <Formula> (705)
C18H16O5

>  <MolWeight> (705)
312.31664

>  <Cat> (705)
S0913

>  <Name> (705)
4',5,7-Trimethoxyflavone

>  <Synonyms> (705)
5,?7,?4'-?Trimethoxyflavone, TMF

>  <Target> (705)
Apoptosis related,Caspase,PARP

>  <Form> (705)
Free Base

>  <CAS> (705)
5631-70-9

>  <URL> (705)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3371    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5495    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6371    9.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
 11  5  1  6  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  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
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (706)
7359

>  <Formula> (706)
C22H33N3O4

>  <MolWeight> (706)
403.51512

>  <Cat> (706)
S1313

>  <Name> (706)
GSK3117391

>  <Synonyms> (706)
GSK3117391A, HDAC-IN-3

>  <Target> (706)
HDAC

>  <Form> (706)
Free Base

>  <CAS> (706)
1018673-42-1

>  <URL> (706)
https://www.selleckchem.com/products/gsk3117391.html

$$$$

csChFnd80/04072414082D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    7.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    7.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 34  2  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (707)
7363

>  <Formula> (707)
C20H21CaN7O7

>  <MolWeight> (707)
511.50144

>  <Cat> (707)
S2588

>  <Name> (707)
Calcium Levofolinate

>  <Synonyms> (707)
Calcium Folinate, Levoleucovorin calcium, CL307782,L-Leucovorin calcium

>  <Target> (707)
DHFR

>  <Form> (707)
Calcium

>  <CAS> (707)
80433-71-2

>  <URL> (707)
https://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

$$$$

csChFnd80/04072414082D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.4813    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6937    6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9062    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4813    3.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2688    6.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    6.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8440    7.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205   10.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    8.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4271    7.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049   10.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806   10.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    9.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014   10.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    8.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    8.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   10.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   10.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    5.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    3.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7779    1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7761    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    0.4958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067    5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 23  1  0  0  0  0
 22 29  1  0  0  0  0
 17 21  1  0  0  0  0
 12 15  1  0  0  0  0
  8  9  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 37 40  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  2  0  0  0  0
 31 45  1  0  0  0  0
 30 31  1  0  0  0  0
  7 30  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (708)
7364

>  <Formula> (708)
C35H36F3N3O4

>  <MolWeight> (708)
619.6732496

>  <Cat> (708)
S2798

>  <Name> (708)
GW6471

>  <Synonyms> (708)
N/A

>  <Target> (708)
PPAR

>  <Form> (708)
Free Base

>  <CAS> (708)
880635-03-0 (436159-64-7 deprecated)

>  <URL> (708)
https://www.selleckchem.com/products/gw6471.html

$$$$

csChFnd80/04072414082D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  3  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
    2.4248    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (709)
7386

>  <Formula> (709)
C10H18O

>  <MolWeight> (709)
154.24932

>  <Cat> (709)
S3009

>  <Name> (709)
Menthone

>  <Synonyms> (709)
N/A

>  <Target> (709)
DNA/RNA Synthesis

>  <Form> (709)
Free Base

>  <CAS> (709)
10458-14-7

>  <URL> (709)
https://www.selleckchem.com/products/menthone.html

$$$$

csChFnd80/04072414082D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (710)
7423

>  <Formula> (710)
C3H4O3

>  <MolWeight> (710)
88.06206

>  <Cat> (710)
S3143

>  <Name> (710)
Pyruvic acid

>  <Synonyms> (710)
Acetylformic acid

>  <Target> (710)
ATPase,Casein Kinase,LDH

>  <Form> (710)
Free Base

>  <CAS> (710)
127-17-3

>  <URL> (710)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/04072414082D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9958    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    4.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0643    3.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1266    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    5.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    4.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    4.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    5.5027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0641    3.9641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5254    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    5.5415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3550    4.0001    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (711)
7428

>  <Formula> (711)
C9H11N2Na2O8P

>  <MolWeight> (711)
352.145541

>  <Cat> (711)
S3169

>  <Name> (711)
2'-Deoxyuridine 5'-monophosphate disodium salt

>  <Synonyms> (711)
dUMP

>  <Target> (711)
Thymidylate Synthase

>  <Form> (711)
Disodium salt

>  <CAS> (711)
42155-08-8

>  <URL> (711)
https://www.selleckchem.com/products/2-deoxyuridine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/04072414082D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (712)
7476

>  <Formula> (712)
C2H5O5P

>  <MolWeight> (712)
140.031861

>  <Cat> (712)
S3356

>  <Name> (712)
Phosphonoacetic acid

>  <Synonyms> (712)
PAA

>  <Target> (712)
Antiviral,DNA/RNA Synthesis

>  <Form> (712)
Free Base

>  <CAS> (712)
4408-78-0

>  <URL> (712)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/04072414082D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0706    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    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
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (713)
7479

>  <Formula> (713)
C24H38O4

>  <MolWeight> (713)
390.55612

>  <Cat> (713)
S3360

>  <Name> (713)
Bis(2-ethylhexyl) phthalate

>  <Synonyms> (713)
Dioctyl phthalate, DOP, Diplast O, ESBO-D 82, Ergoplast FDO, Ergoplast FDO-S, Etalon

>  <Target> (713)
DNA/RNA Synthesis

>  <Form> (713)
Phthalate

>  <CAS> (713)
117-81-7

>  <URL> (713)
https://www.selleckchem.com/products/bis-2-ethylhexyl-phthalate.html

$$$$

csChFnd80/04072414082D

 27 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1416    2.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    3.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3792    4.4966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892    4.1199    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.0815    3.9735    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6839    4.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1145    6.0816    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.8355    5.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5451    7.3606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3935    6.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    2.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    5.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    5.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    3.0171    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4020    7.4122    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9  5  1  1  0  0  0
 11 14  1  1  0  0  0
 13 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
>  <Mol_ID> (714)
7485

>  <Formula> (714)
C9H12N2Na2O12P2

>  <MolWeight> (714)
448.124842

>  <Cat> (714)
S3368

>  <Name> (714)
Uridine-5'-diphosphate disodium salt

>  <Synonyms> (714)
UDP disodium salt

>  <Target> (714)
P2 Receptor

>  <Form> (714)
Disodium salt

>  <CAS> (714)
27821-45-0

>  <URL> (714)
https://www.selleckchem.com/products/uridine-5-diphosphate-disodium-salt.html

$$$$

csChFnd80/04072414082D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
 12  6  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (715)
7510

>  <Formula> (715)
C6H14O8S2

>  <MolWeight> (715)
278.30056

>  <Cat> (715)
S6958

>  <Name> (715)
Treosulfan

>  <Synonyms> (715)
NSC 39069, Treosulphan

>  <Target> (715)
DNA alkylator

>  <Form> (715)
Free Base

>  <CAS> (715)
299-75-2

>  <URL> (715)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/04072414082D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.9246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    7.5246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.1222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    6.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (716)
7522

>  <Formula> (716)
C20H23F6N7O3

>  <MolWeight> (716)
523.4321392

>  <Cat> (716)
S8993

>  <Name> (716)
Atamparib (RBN-2397)

>  <Synonyms> (716)
N/A

>  <Target> (716)
PARP

>  <Form> (716)
Free Base

>  <CAS> (716)
2381037-82-5

>  <URL> (716)
https://www.selleckchem.com/products/rbn-2397.html

$$$$

csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.7010    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    7.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7010    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0010    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8336    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  3  1  6  0  0  0
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  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 21 23  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (717)
7531

>  <Formula> (717)
C25H29NO4S

>  <MolWeight> (717)
439.56706

>  <Cat> (717)
S9674

>  <Name> (717)
Saroglitazar

>  <Synonyms> (717)
Lipaglyn, ZYH1

>  <Target> (717)
PPAR

>  <Form> (717)
Free Base

>  <CAS> (717)
495399-09-2

>  <URL> (717)
https://www.selleckchem.com/products/saroglitazar.html

$$$$

csChFnd80/04072414082D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 24  1  0  0  0  0
 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 31  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (718)
7544

>  <Formula> (718)
C22H16F4N6O2

>  <MolWeight> (718)
472.3950528

>  <Cat> (718)
S9712

>  <Name> (718)
Fluzoparib (SHR-3162)

>  <Synonyms> (718)
HS10160

>  <Target> (718)
PARP

>  <Form> (718)
Free Base

>  <CAS> (718)
1358715-18-0

>  <URL> (718)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
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M  END
>  <Mol_ID> (719)
7546

>  <Formula> (719)
C19H15Cl2NO3

>  <MolWeight> (719)
376.2333

>  <Cat> (719)
S9718

>  <Name> (719)
TK216

>  <Synonyms> (719)
ONCT 216, SPH-8216

>  <Target> (719)
DNA/RNA Synthesis

>  <Form> (719)
Free Base

>  <CAS> (719)
1903783-48-1

>  <URL> (719)
https://www.selleckchem.com/products/tk216.html

$$$$

csChFnd80/04072414082D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
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  7 34  2  0  0  0  0
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  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
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 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 24 13  1  1  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
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 24 33  1  0  0  0  0
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 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (720)
7553

>  <Formula> (720)
C20H23N7O7

>  <MolWeight> (720)
473.43932

>  <Cat> (720)
S5790

>  <Name> (720)
Folinic acid

>  <Synonyms> (720)
Leucovorin

>  <Target> (720)
Thymidylate Synthase

>  <Form> (720)
Free Base

>  <CAS> (720)
58-05-9

>  <URL> (720)
http://www.selleckchem.com/products/folinic-acid.html

$$$$

csChFnd80/04072414082D

 24 27  0  0  0  0  0  0  0  0999 V2000
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   12.1437    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 23  1  0  0  0  0
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  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
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (721)
7584

>  <Formula> (721)
C19H18FN3O

>  <MolWeight> (721)
323.3641232

>  <Cat> (721)
S4948

>  <Name> (721)
Rucaparib

>  <Synonyms> (721)
Rubraca, AG014699, PF01367338

>  <Target> (721)
PARP

>  <Form> (721)
Free Base

>  <CAS> (721)
283173-50-2

>  <URL> (721)
http://www.selleckchem.com/products/rucaparib.html

$$$$

csChFnd80/04072414082D

 96104  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (722)
7596

>  <Formula> (722)
C72H66N8O12S4

>  <MolWeight> (722)
1363.60084

>  <Cat> (722)
P1202

>  <Name> (722)
TMPyP4 tosylate

>  <Synonyms> (722)
TMP 1363

>  <Target> (722)
G-quadruplex,Telomerase

>  <Form> (722)
Tosylate

>  <CAS> (722)
36951-72-1

>  <URL> (722)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   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
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (723)
7600

>  <Formula> (723)
C19H12F2N4

>  <MolWeight> (723)
334.3221864

>  <Cat> (723)
S0161

>  <Name> (723)
ML367

>  <Synonyms> (723)
N/A

>  <Target> (723)
ATPase,DNA/RNA Synthesis

>  <Form> (723)
Free Base

>  <CAS> (723)
381168-77-0

>  <URL> (723)
http://www.selleckchem.com/products/ml367.html

$$$$

csChFnd80/04072414082D

 43 48  0  0  0  0  0  0  0  0999 V2000
   13.4827    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    7.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8495    0.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6991    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1240    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    8.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6115    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0619    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 30  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (724)
7608

>  <Formula> (724)
C34H43N3O3

>  <MolWeight> (724)
541.72352

>  <Cat> (724)
S9723

>  <Name> (724)
CDDO-Im

>  <Synonyms> (724)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (724)
Nrf2,PPAR

>  <Form> (724)
Free Base

>  <CAS> (724)
443104-02-7

>  <URL> (724)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
  1 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 27 30  1  0  0  0  0
 20 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (725)
7627

>  <Formula> (725)
C22H24Cl2N2O4

>  <MolWeight> (725)
451.34296

>  <Cat> (725)
S0706

>  <Name> (725)
ISRIB

>  <Synonyms> (725)
N/A

>  <Target> (725)
eIF

>  <Form> (725)
Free Base

>  <CAS> (725)
548470-11-7

>  <URL> (725)
http://www.selleckchem.com/products/isrib.html

$$$$

csChFnd80/04072414082D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    3.4266    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
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  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (726)
7628

>  <Formula> (726)
C10H16Br2N2O2

>  <MolWeight> (726)
356.05424

>  <Cat> (726)
S4447

>  <Name> (726)
Pipobroman

>  <Synonyms> (726)
PB, Vercyte

>  <Target> (726)
DNA alkylator

>  <Form> (726)
Free Base

>  <CAS> (726)
54-91-1

>  <URL> (726)
http://www.selleckchem.com/products/pipobroman.html

$$$$

csChFnd80/04072414082D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (727)
7640

>  <Formula> (727)
C13H8N4OS

>  <MolWeight> (727)
268.29382

>  <Cat> (727)
S9668

>  <Name> (727)
PKR-IN-C16

>  <Synonyms> (727)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (727)
Apoptosis related,eIF,Interleukins,PKR

>  <Form> (727)
Free Base

>  <CAS> (727)
608512-97-6

>  <URL> (727)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/04072414082D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (728)
7642

>  <Formula> (728)
C14H12O3

>  <MolWeight> (728)
228.24328

>  <Cat> (728)
S3168

>  <Name> (728)
cis-Resveratrol

>  <Synonyms> (728)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (728)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (728)
Free Base

>  <CAS> (728)
61434-67-1

>  <URL> (728)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    2.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7156    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    6.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    3.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8659    3.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6365    2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8448    4.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2908    4.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4115    4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5032    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5032    5.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2114    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9281    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (729)
7650

>  <Formula> (729)
C22H21ClN2O6

>  <MolWeight> (729)
444.86494

>  <Cat> (729)
S0170

>  <Name> (729)
BMS-687453

>  <Synonyms> (729)
N/A

>  <Target> (729)
PPAR

>  <Form> (729)
Free Base

>  <CAS> (729)
1000998-59-3

>  <URL> (729)
http://www.selleckchem.com/products/bms-687453.html

$$$$

csChFnd80/04072414082D

 44 49  0  0  0  0  0  0  0  0999 V2000
   15.9085    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0717    5.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1513    5.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328    2.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1044    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0032    4.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9476    5.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8792    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5626    5.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8553    1.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  2 39  1  0  0  0  0
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  3 37  1  0  0  0  0
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 27  5  1  1  0  0  0
  6 32  2  0  0  0  0
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  8 12  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 35  1  0  0  0  0
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M  END
>  <Mol_ID> (730)
7651

>  <Formula> (730)
C33H39ClN4O6

>  <MolWeight> (730)
623.13896

>  <Cat> (730)
S5026

>  <Name> (730)
Irinotecan hydrochloride

>  <Synonyms> (730)
CPT-11 hydrochloride, (+)-Irinotecan hydrochloride

>  <Target> (730)
Topoisomerase

>  <Form> (730)
Hydrochloride

>  <CAS> (730)
100286-90-6

>  <URL> (730)
http://www.selleckchem.com/products/irinotecan-hydrochloride.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (731)
7655

>  <Formula> (731)
C19H14F2N2O3

>  <MolWeight> (731)
356.3228664

>  <Cat> (731)
S9721

>  <Name> (731)
Farudodstat

>  <Synonyms> (731)
LAS 186323,ASLAN003

>  <Target> (731)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (731)
Free Base

>  <CAS> (731)
1035688-66-4

>  <URL> (731)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.8721    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    8.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    8.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    4.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1959    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0044    6.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (732)
7677

>  <Formula> (732)
C19H23ClFN3O4

>  <MolWeight> (732)
411.8550232

>  <Cat> (732)
S5964

>  <Name> (732)
Gatifloxacin hydrochloride

>  <Synonyms> (732)
AM-1155 hydrochloride, CG5501 hydrochloride, BMS-206584 hydrochloride, PD135432 hydrochloride

>  <Target> (732)
Topoisomerase

>  <Form> (732)
Hydrochloride

>  <CAS> (732)
121577-32-0

>  <URL> (732)
http://www.selleckchem.com/products/gatifloxacin-hydrochloride.html

$$$$

csChFnd80/04072414082D

 25 27  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 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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (733)
7687

>  <Formula> (733)
C19H18FN3O2

>  <MolWeight> (733)
339.3635232

>  <Cat> (733)
S0995

>  <Name> (733)
BioE-1115

>  <Synonyms> (733)
N/A

>  <Target> (733)
Casein Kinase,Serine/threonin kinase

>  <Form> (733)
Free Base

>  <CAS> (733)
1268863-35-9

>  <URL> (733)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6264    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0680    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2264    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2388    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (734)
7690

>  <Formula> (734)
C11H9NaO5S

>  <MolWeight> (734)
276.24093

>  <Cat> (734)
S5953

>  <Name> (734)
Menadione bisulfite sodium

>  <Synonyms> (734)
Menadione sodium bisulfite, Vitamin K3 sodium bisulfite

>  <Target> (734)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (734)
Sodium

>  <CAS> (734)
130-37-0

>  <URL> (734)
http://www.selleckchem.com/products/menadione-bisulfite-sodium.html

$$$$

csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5362    4.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    6.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9809    4.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    2.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187    3.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    3.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    4.6213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2730    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3436    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605    3.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937    2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2772    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311    6.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 29  1  0  0  0  0
  4 29  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17  8  1  0  0  0  0
  8 28  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (735)
7705

>  <Formula> (735)
C20H21N5O6

>  <MolWeight> (735)
427.41064

>  <Cat> (735)
S5971

>  <Name> (735)
Pemetrexed

>  <Synonyms> (735)
LY231514, Alimta

>  <Target> (735)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (735)
Free Base

>  <CAS> (735)
137281-23-3

>  <URL> (735)
http://www.selleckchem.com/products/pemetrexed.html

$$$$

csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.1789    8.2621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    4.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5885    2.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    4.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    7.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (736)
7707

>  <Formula> (736)
C17H19FN4O2

>  <MolWeight> (736)
330.3567632

>  <Cat> (736)
S0864

>  <Name> (736)
ACY-775

>  <Synonyms> (736)
N/A

>  <Target> (736)
HDAC

>  <Form> (736)
Free Base

>  <CAS> (736)
1375466-18-4

>  <URL> (736)
http://www.selleckchem.com/products/acy-775.html

$$$$

csChFnd80/04072414082D

 36 41  0  0  0  0  0  0  0  0999 V2000
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  6  2  1  1  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
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  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
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 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (737)
7716

>  <Formula> (737)
C31H30N4O

>  <MolWeight> (737)
474.5961

>  <Cat> (737)
S3472

>  <Name> (737)
Metarrestin (ML246)

>  <Synonyms> (737)
N/A

>  <Target> (737)
DNA/RNA Synthesis

>  <Form> (737)
Free Base

>  <CAS> (737)
1443414-10-5

>  <URL> (737)
http://www.selleckchem.com/products/metarrestin.html

$$$$

csChFnd80/04072414082D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.4880    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    5.4678    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
  1  5  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (738)
7725

>  <Formula> (738)
C8H22N4O4S

>  <MolWeight> (738)
270.34968

>  <Cat> (738)
S2961

>  <Name> (738)
GC7 Sulfate

>  <Synonyms> (738)
N1-guanyl-1,7-diaminoheptane Sulfate

>  <Target> (738)
DNA/RNA Synthesis,eIF,p21

>  <Form> (738)
Sulfate

>  <CAS> (738)
150417-90-6

>  <URL> (738)
http://www.selleckchem.com/products/gc7-sulfate.html

$$$$

csChFnd80/04072414082D

 72 78  0  0  0  0  0  0  0  0999 V2000
   17.0802   15.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434    4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4808    9.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1553   14.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3815   15.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9161    9.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    3.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8063    5.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2165   13.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0862   14.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7522   12.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2261    5.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5335   14.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  6  0  0  0
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 68 70  2  0  0  0  0
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 70 71  1  0  0  0  0
M  END
>  <Mol_ID> (739)
7729

>  <Formula> (739)
C56H81NO15

>  <MolWeight> (739)
1008.24004

>  <Cat> (739)
S4423

>  <Name> (739)
Emamectin Benzoate

>  <Synonyms> (739)
EMB, MK-244

>  <Target> (739)
Apoptosis related,DNA/RNA Synthesis,GABA Receptor

>  <Form> (739)
Free Base

>  <CAS> (739)
155569-91-8

>  <URL> (739)
http://www.selleckchem.com/products/emamectin-benzoate.html

$$$$

csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (740)
7746

>  <Formula> (740)
C10H12O2

>  <MolWeight> (740)
164.20108

>  <Cat> (740)
S3592

>  <Name> (740)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (740)
Benzenebutyric acid

>  <Target> (740)
Autophagy,HDAC

>  <Form> (740)
Free Base

>  <CAS> (740)
1821-12-1

>  <URL> (740)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/04072414082D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3612    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    9.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    2.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720   14.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   10.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691   14.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6923    6.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    5.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4394    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3198    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    8.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134    7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2890   11.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516   14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    9.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3454   10.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0933   11.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  2  0  0  0  0
  7 29  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (741)
7748

>  <Formula> (741)
C29H34FN3O5S

>  <MolWeight> (741)
555.6607632

>  <Cat> (741)
S5195

>  <Name> (741)
Rucaparib Camsylate

>  <Synonyms> (741)
Rubraca, AG014699 Camsylate, PF01367338 Camsylate

>  <Target> (741)
PARP

>  <Form> (741)
Camsylate

>  <CAS> (741)
1859053-21-6

>  <URL> (741)
http://www.selleckchem.com/products/rucaparib-camsylate.html

$$$$

csChFnd80/04072414082D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 N   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
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 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 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (742)
7749

>  <Formula> (742)
C20H21N7O

>  <MolWeight> (742)
375.42704

>  <Cat> (742)
S9864

>  <Name> (742)
Elimusertib (BAY-1895344)

>  <Synonyms> (742)
N/A

>  <Target> (742)
ATM/ATR

>  <Form> (742)
Free Base

>  <CAS> (742)
1876467-74-1

>  <URL> (742)
http://www.selleckchem.com/products/elimusertib-bay-1895344-.html

$$$$

csChFnd80/04072414082D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.1392   16.5294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    7.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8402    1.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3605    1.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1032    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6800    7.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0945   11.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9644   14.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8602   12.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1988   13.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3343   14.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7693   16.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    2.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2485    5.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    4.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 42  1  0  0  0  0
 17  2  1  6  0  0  0
 21  3  1  6  0  0  0
 30  4  1  6  0  0  0
  5 34  2  0  0  0  0
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 15 24  1  0  0  0  0
 15 28  1  1  0  0  0
 16 22  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 22  1  0  0  0  0
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 26 31  1  0  0  0  0
 26 32  1  6  0  0  0
 27 30  1  0  0  0  0
 29 30  1  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
 36 37  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 14 43  1  6  0  0  0
 12 44  1  6  0  0  0
 16 45  1  6  0  0  0
 19 46  1  1  0  0  0
 13 47  1  1  0  0  0
M  END
>  <Mol_ID> (743)
7777

>  <Formula> (743)
C32H58N2O7S

>  <MolWeight> (743)
614.87712

>  <Cat> (743)
S6997

>  <Name> (743)
CHAPS

>  <Synonyms> (743)
N/A

>  <Target> (743)
DNA/RNA Synthesis

>  <Form> (743)
Free Base

>  <CAS> (743)
75621-03-3

>  <URL> (743)
http://www.selleckchem.com/products/chaps.html

$$$$

csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6099    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.0412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    5.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    7.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    3.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    3.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    5.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    6.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (744)
7798

>  <Formula> (744)
C17H19ClFN3O3

>  <MolWeight> (744)
367.8024632

>  <Cat> (744)
S5008

>  <Name> (744)
Ciprofloxacin hydrochloride

>  <Synonyms> (744)
CPX, Cetraxal, Ciloxan, Cipro, Bay-09867 hydrochloride

>  <Target> (744)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,Topoisomerase

>  <Form> (744)
Hydrochloride

>  <CAS> (744)
93107-08-5

>  <URL> (744)
http://www.selleckchem.com/products/ciprofloxacin-hydrochloride.html

$$$$

csChFnd80/04072414082D

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.9088    9.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   11.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   12.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   11.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   13.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   14.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    9.4872    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.0802   10.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972    7.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451    7.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    9.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    4.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    5.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2907   10.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    9.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    8.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7699    8.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9884   11.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733   13.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    9.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7780    8.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3707    8.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9396    9.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9194   10.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    9.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    8.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   12.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6054   12.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3922   12.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574   12.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    7.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6737   10.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    7.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   10.8172    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8  1  1  1  0  0  0
  8 17  1  6  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 22 10  1  6  0  0  0
 23 11  1  6  0  0  0
 12 26  1  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 14 38  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  2  0  0  0  0
 32 17  1  0  0  0  0
 18 27  3  0  0  0  0
 19 31  2  0  0  0  0
 19 33  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 21 27  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  1  0  0  0
 25 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
  8 42  2  0  0  0  0
M  END
>  <Mol_ID> (745)
7814

>  <Formula> (745)
C27H35N6O8P

>  <MolWeight> (745)
602.575961

>  <Cat> (745)
S8932

>  <Name> (745)
Remdesivir (GS-5734)

>  <Synonyms> (745)
N/A

>  <Target> (745)
Antiviral,COVID-19,DNA/RNA Synthesis

>  <Form> (745)
Free Base

>  <CAS> (745)
1809249-37-3

>  <URL> (745)
http://www.selleckchem.com/products/remdesivir.html

$$$$

csChFnd80/04072414082D

  9 10  0  0  0  0  0  0  0  0999 V2000
    2.4462    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (746)
7815

>  <Formula> (746)
C5H4N4

>  <MolWeight> (746)
120.11206

>  <Cat> (746)
S6359

>  <Name> (746)
Purine

>  <Synonyms> (746)
N/A

>  <Target> (746)
DNA/RNA Synthesis

>  <Form> (746)
Free Base

>  <CAS> (746)
120-73-0

>  <URL> (746)
https://www.selleckchem.com/products/purine.html

$$$$

csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.7877    7.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    5.5700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6407    6.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.1423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    8.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    3.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2180    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    9.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    9.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   10.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   11.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   11.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   10.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391   12.9470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (747)
7828

>  <Formula> (747)
C19H13Cl2N3O2S

>  <MolWeight> (747)
418.29642

>  <Cat> (747)
S9775

>  <Name> (747)
SCR130

>  <Synonyms> (747)
N/A

>  <Target> (747)
DNA/RNA Synthesis

>  <Form> (747)
Free Base

>  <CAS> (747)
2377858-38-1

>  <URL> (747)
http://www.selleckchem.com/products/scr130.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    8.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  4 22  1  0  0  0  0
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 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (748)
7829

>  <Formula> (748)
C21H17N3O2

>  <MolWeight> (748)
343.37858

>  <Cat> (748)
S9776

>  <Name> (748)
AG-636

>  <Synonyms> (748)
N/A

>  <Target> (748)
Dehydrogenase

>  <Form> (748)
Free Base

>  <CAS> (748)
1623416-31-8

>  <URL> (748)
http://www.selleckchem.com/products/ag-636.html

$$$$

csChFnd80/04072414082D

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 28 35  1  0  0  0  0
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 31 34  2  0  0  0  0
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 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
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 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (749)
7842

>  <Formula> (749)
C44H70O16

>  <MolWeight> (749)
855.017

>  <Cat> (749)
E0022

>  <Name> (749)
Ophiopogonin D

>  <Synonyms> (749)
OJV-VI, Deacetylophiopogonin C

>  <Target> (749)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (749)
Free Base

>  <CAS> (749)
945619-74-9

>  <URL> (749)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.8177    5.3993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    5.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0301    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0301    8.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 28  2  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8 15  1  0  0  0  0
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 15 16  2  0  0  0  0
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 21 28  1  0  0  0  0
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M  END
>  <Mol_ID> (750)
7863

>  <Formula> (750)
C24H15F2N3

>  <MolWeight> (750)
383.3928064

>  <Cat> (750)
S0350

>  <Name> (750)
CK1-IN-1

>  <Synonyms> (750)
PUN51207, Compound 1C

>  <Target> (750)
Casein Kinase

>  <Form> (750)
Free Base

>  <CAS> (750)
1784751-20-7

>  <URL> (750)
http://www.selleckchem.com/products/ck1-in-1.html

$$$$

csChFnd80/04072414082D

 15 16  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (751)
7871

>  <Formula> (751)
C9H6Cl2N2OS

>  <MolWeight> (751)
261.12774

>  <Cat> (751)
S0841

>  <Name> (751)
OGG1-IN-08

>  <Synonyms> (751)
O8 OGG1 Inhibitor-Bio-X

>  <Target> (751)
OGG1

>  <Form> (751)
Free Base

>  <CAS> (751)
350997-39-6

>  <URL> (751)
http://www.selleckchem.com/products/ogg1-in-08.html

$$$$

csChFnd80/04072414082D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   14.5121    2.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0939    2.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (752)
7873

>  <Formula> (752)
C22H18N2O5

>  <MolWeight> (752)
390.38872

>  <Cat> (752)
S0858

>  <Name> (752)
EG1

>  <Synonyms> (752)
N/A

>  <Target> (752)
Pax

>  <Form> (752)
Free Base

>  <CAS> (752)
693241-54-2

>  <URL> (752)
http://www.selleckchem.com/products/eg1.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9313    7.3370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7582    8.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5192    7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6534    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3434    7.5863    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
   11.4774    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  6  0  0  0
 13  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (753)
7883

>  <Formula> (753)
C14H21N5O3S

>  <MolWeight> (753)
339.41324

>  <Cat> (753)
S2971

>  <Name> (753)
SIBA

>  <Synonyms> (753)
5¡ä-Isobutylthio-5¡ä-deoxyadenosine, 5'-Deoxy-5'-isobutylthioadenosine, 5'-Isobutylthioadenosine

>  <Target> (753)
Others

>  <Form> (753)
Free Base

>  <CAS> (753)
35899-54-8

>  <URL> (753)
http://www.selleckchem.com/products/siba.html

$$$$

csChFnd80/04072414082D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  2  0  0  0  0
  4 12  2  0  0  0  0
  3 13  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (754)
7886

>  <Formula> (754)
C12H12N2O3

>  <MolWeight> (754)
232.23528

>  <Cat> (754)
S3397

>  <Name> (754)
FEN1-IN-4

>  <Synonyms> (754)
FEN1 Inhibitor C2, JUN93587

>  <Target> (754)
FENs

>  <Form> (754)
Free Base

>  <CAS> (754)
1995893-58-7

>  <URL> (754)
http://www.selleckchem.com/products/fen1-in-4.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.2034    1.5718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1386    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5264    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0032    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736    1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8516    3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (755)
7889

>  <Formula> (755)
C14H15NO2S2

>  <MolWeight> (755)
293.4044

>  <Cat> (755)
S3549

>  <Name> (755)
PFM01

>  <Synonyms> (755)
N/A

>  <Target> (755)
DNA/RNA Synthesis

>  <Form> (755)
Free Base

>  <CAS> (755)
1558598-41-6

>  <URL> (755)
http://www.selleckchem.com/products/pfm01.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    6.1287    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    7.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    8.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    7.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5834    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
    4.9961    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8502    5.0783    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
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (756)
7916

>  <Formula> (756)
C20H21N5

>  <MolWeight> (756)
331.41424

>  <Cat> (756)
S6383

>  <Name> (756)
1-NM-PP1

>  <Synonyms> (756)
PP1 Analog II, 1NM-PP1

>  <Target> (756)
Bcr-Abl,CaMK,CDK,Src

>  <Form> (756)
Free Base

>  <CAS> (756)
221244-14-0

>  <URL> (756)
http://www.selleckchem.com/products/1-nm-pp1.html

$$$$

csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (757)
7924

>  <Formula> (757)
C25H28ClN3O

>  <MolWeight> (757)
421.96232

>  <Cat> (757)
S6883

>  <Name> (757)
HBX 19818

>  <Synonyms> (757)
N/A

>  <Target> (757)
DUB

>  <Form> (757)
Free Base

>  <CAS> (757)
1426944-49-1

>  <URL> (757)
http://www.selleckchem.com/products/hbx-19818.html

$$$$

csChFnd80/04072414082D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0331    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2438    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    9.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8811    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9078    6.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    8.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    6.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    8.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3060    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6687    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0290    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    7.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3955    6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    4.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 33  2  0  0  0  0
 11 18  1  0  0  0  0
 22 12  1  0  0  0  0
 29 30  1  6  0  0  0
  5 12  2  0  0  0  0
 24 23  1  0  0  0  0
 13 16  2  0  0  0  0
 22 15  1  0  0  0  0
 18 33  1  0  0  0  0
 26 17  1  0  0  0  0
  7 16  1  0  0  0  0
 25 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 29  1  0  0  0  0
 24  4  1  0  0  0  0
 29 15  1  0  0  0  0
  6 16  1  0  0  0  0
 32  3  2  0  0  0  0
 28 33  1  0  0  0  0
 26 30  1  0  0  0  0
 24 27  2  0  0  0  0
  9 25  1  6  0  0  0
  7 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10  2  1  0  0  0  0
 21 31  1  0  0  0  0
 13  3  1  0  0  0  0
  8 27  1  0  0  0  0
 17  8  2  0  0  0  0
 17  1  1  0  0  0  0
 20 31  2  0  0  0  0
  1  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  3  1  0  0  0  0
 14 23  2  0  0  0  0
M  END
>  <Mol_ID> (758)
7927

>  <Formula> (758)
C20H25N7O6

>  <MolWeight> (758)
459.4558

>  <Cat> (758)
S6909

>  <Name> (758)
Levomefolic acid

>  <Synonyms> (758)
5-MTHF, LMSR, Metafolin, Nutrifolin

>  <Target> (758)
DNA/RNA Synthesis

>  <Form> (758)
Free Base

>  <CAS> (758)
31690-09-2

>  <URL> (758)
http://www.selleckchem.com/products/levomefolic-acid.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.0150    3.5188    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    8.4543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    6.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    7.1229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1015    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239    4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (759)
7933

>  <Formula> (759)
C17H16BrNO3S

>  <MolWeight> (759)
394.28284

>  <Cat> (759)
S6954

>  <Name> (759)
CK-869

>  <Synonyms> (759)
CK 0157869

>  <Target> (759)
Microtubule Associated

>  <Form> (759)
Free Base

>  <CAS> (759)
388592-44-7

>  <URL> (759)
http://www.selleckchem.com/products/ck-869.html

$$$$

csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (760)
7963

>  <Formula> (760)
C5H3FN2O4

>  <MolWeight> (760)
174.0867232

>  <Cat> (760)
S9873

>  <Name> (760)
5-Fluoroorotic acid

>  <Synonyms> (760)
5-FOA, 5-Fluoroorotate, NSC 31712

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
703-95-7

>  <URL> (760)
http://www.selleckchem.com/products/5-fluoroorotic-acid.html

$$$$

csChFnd80/04072414082D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.4165    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    5.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    5.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    9.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    8.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    8.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (761)
7980

>  <Formula> (761)
C20H12F3N3

>  <MolWeight> (761)
351.3245896

>  <Cat> (761)
S0186

>  <Name> (761)
TA-01

>  <Synonyms> (761)
N/A

>  <Target> (761)
Casein Kinase,p38 MAPK

>  <Form> (761)
Free Base

>  <CAS> (761)
1784751-18-3

>  <URL> (761)
http://www.selleckchem.com/products/ta-01.html

$$$$

csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.2846   10.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   11.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    8.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1681    7.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   11.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
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  8 18  2  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (762)
7981

>  <Formula> (762)
C23H20N6O

>  <MolWeight> (762)
396.4445

>  <Cat> (762)
S0220

>  <Name> (762)
ML240

>  <Synonyms> (762)
N/A

>  <Target> (762)
p97

>  <Form> (762)
Free Base

>  <CAS> (762)
1346527-98-7

>  <URL> (762)
http://www.selleckchem.com/products/ml240.html

$$$$

csChFnd80/04072414082D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 21 30  2  0  0  0  0
 25 30  1  0  0  0  0
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M  END
>  <Mol_ID> (763)
8012

>  <Formula> (763)
C19H20N8O5

>  <MolWeight> (763)
440.4127

>  <Cat> (763)
E1003

>  <Name> (763)
Aminopterin

>  <Synonyms> (763)
4-amino Folic Acid, 4-amino PGA, 4-Aminofolic acid, 4-Aminopteroylglutamic acid, Aminopteroylglutamic acid, APGA, NSC 739

>  <Target> (763)
DHFR

>  <Form> (763)
Free Base

>  <CAS> (763)
54-62-6

>  <URL> (763)
http://www.selleckchem.com/products/aminopterin.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 15  1  0  0  0  0
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  1 11  1  0  0  0  0
  1 23  2  0  0  0  0
M  END
>  <Mol_ID> (764)
8067

>  <Formula> (764)
C19H23ClN2O

>  <MolWeight> (764)
330.85172

>  <Cat> (764)
S6943

>  <Name> (764)
IU1-47

>  <Synonyms> (764)
N/A

>  <Target> (764)
DUB

>  <Form> (764)
Free Base

>  <CAS> (764)
670270-31-2

>  <URL> (764)
http://www.selleckchem.com/products/iu1-47.html

$$$$

csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  5 25  1  0  0  0  0
M  END
>  <Mol_ID> (765)
8083

>  <Formula> (765)
C17H15BrN4O2S

>  <MolWeight> (765)
419.2956

>  <Cat> (765)
S9850

>  <Name> (765)
(E/Z)-GO289

>  <Synonyms> (765)
N/A

>  <Target> (765)
Casein Kinase

>  <Form> (765)
Free Base

>  <CAS> (765)
694522-87-7

>  <URL> (765)
http://www.selleckchem.com/products/e-z-go289.html

$$$$

csChFnd80/04072414082D

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 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
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M  END
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8087

>  <Formula> (766)
C34H46N6O6S

>  <MolWeight> (766)
666.83064

>  <Cat> (766)
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>  <Name> (766)
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>  <Synonyms> (766)
N/A

>  <Target> (766)
Sirtuin

>  <Form> (766)
Free Base

>  <CAS> (766)
2166487-23-4

>  <URL> (766)
http://www.selleckchem.com/products/nrd167.html

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csChFnd80/04072414082D

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M  END
>  <Mol_ID> (767)
8097

>  <Formula> (767)
C9H6O4

>  <MolWeight> (767)
178.14154

>  <Cat> (767)
E0023

>  <Name> (767)
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>  <Synonyms> (767)
DHC

>  <Target> (767)
Nrf2

>  <Form> (767)
Free Base

>  <CAS> (767)
31721-94-5

>  <URL> (767)
http://www.selleckchem.com/products/5-7-dihydroxychromone.html

$$$$

csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (768)
8157

>  <Formula> (768)
C23H23FN4O2

>  <MolWeight> (768)
406.4527232

>  <Cat> (768)
S9893

>  <Name> (768)
Venadaparib(IDX-1197)

>  <Target> (768)
PARP

>  <Form> (768)
free base

>  <CAS> (768)
1681017-83-3

>  <URL> (768)
http://www.selleckchem.com/products/venadaparib-idx-1197.html

$$$$

csChFnd80/04072414082D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 31 34  1  0  0  0  0
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M  END
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8158

>  <Formula> (769)
C26H25N3O4S

>  <MolWeight> (769)
475.5594

>  <Cat> (769)
S9905

>  <Name> (769)
SU0268

>  <Target> (769)
OGG1

>  <Form> (769)
free base

>  <CAS> (769)
2210228-45-6

>  <URL> (769)
http://www.selleckchem.com/products/su0268.html

$$$$

csChFnd80/04072414082D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
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8161

>  <Formula> (770)
C16H14N6O2

>  <MolWeight> (770)
322.32136

>  <Cat> (770)
S9934

>  <Name> (770)
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>  <Target> (770)
HDAC

>  <Form> (770)
free base

>  <CAS> (770)
1636894-46-6

>  <URL> (770)
http://www.selleckchem.com/products/ka2507.html

$$$$

csChFnd80/04072414082D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    4.8227    5.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2866    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.3042    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451    4.2257    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 16 21  1  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  0  0  0  0
 15 19  2  0  0  0  0
  9 15  1  0  0  0  0
  7 29  1  0  0  0  0
  2  5  1  0  0  0  0
  4 30  1  0  0  0  0
A   31
(E)
M  END
>  <Mol_ID> (771)
8169

>  <Formula> (771)
C22H21ClN2O5R

>  <MolWeight> (771)
428.86554

>  <Cat> (771)
E0051

>  <Name> (771)
SJ-172550

>  <Synonyms> (771)
N/A

>  <Target> (771)
MDM2/MDMX

>  <Form> (771)
free base

>  <CAS> (771)
431979-47-4

>  <URL> (771)
http://www.selleckchem.com/products/sj-172550.html

$$$$

csChFnd80/04072414082D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5568    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    5.3269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    6.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8828    9.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    7.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143    9.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   10.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    3.2916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2778    4.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2085    3.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    4.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7105    2.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9757    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    1.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
 19  2  1  1  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
 21  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 22 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 18 29  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (772)
8177

>  <Formula> (772)
C18H26FN3O6

>  <MolWeight> (772)
399.4139432

>  <Cat> (772)
E0097

>  <Name> (772)
Mericitabine

>  <Synonyms> (772)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (772)
HCV Protease

>  <Form> (772)
free base

>  <CAS> (772)
940908-79-2

>  <URL> (772)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/04072414082D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.5942    2.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    3.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    4.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    1.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967    2.3113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.3859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (773)
8218

>  <Formula> (773)
C11H15Cl2N5

>  <MolWeight> (773)
288.1763

>  <Cat> (773)
S0320

>  <Name> (773)
Cycloguanil hydrochloride

>  <Target> (773)
Anti-infection

>  <Form> (773)
hydrochloride

>  <CAS> (773)
152-53-4

>  <URL> (773)
http://www.selleckchem.com/products/cycloguanil-hydrochloride.html

$$$$

csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    4.1104    0.0000 N   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
    1.2125    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    4.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6898    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3524    4.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8974    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524    6.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3265    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    2.8297    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (774)
8225

>  <Formula> (774)
C16H14N4NaO3S

>  <MolWeight> (774)
365.36213

>  <Cat> (774)
S0506

>  <Name> (774)
GJ103 sodium salt

>  <Target> (774)
Others

>  <Form> (774)
Sodium salt

>  <CAS> (774)
1459687-96-7

>  <URL> (774)
http://www.selleckchem.com/products/gj103-sodium-salt.html

$$$$

csChFnd80/04072414082D

 26 26  0  0  0  0  0  0  0  0999 V2000
   24.2999    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9109    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    2.8036    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6613    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1828    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  3  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
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (775)
8229

>  <Formula> (775)
C20H22BrCl2N3

>  <MolWeight> (775)
455.21878

>  <Cat> (775)
S0531

>  <Name> (775)
DG172 dihydrochloride

>  <Synonyms> (775)
N/A

>  <Target> (775)
PPAR

>  <Form> (775)
Dihydrochloride

>  <CAS> (775)
1361504-77-9

>  <URL> (775)
http://www.selleckchem.com/products/dg172-dihydrochloride.html

$$$$

csChFnd80/04072414082D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6375    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  2  0  0  0  0
  7  8  3  0  0  0  0
  2  7  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
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
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  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (776)
8240

>  <Formula> (776)
C15H11N3O2

>  <MolWeight> (776)
265.26674

>  <Cat> (776)
S0747

>  <Name> (776)
DHODH-IN-11

>  <Synonyms> (776)
N/A

>  <Target> (776)
Dehydrogenase

>  <Form> (776)
free base

>  <CAS> (776)
1263303-95-2

>  <URL> (776)
http://www.selleckchem.com/products/dhodh-in-11.html

$$$$

csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    9.0157    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  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 13 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 15 20  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (777)
8241

>  <Formula> (777)
C16H11ClF3N3O2S

>  <MolWeight> (777)
401.7906496

>  <Cat> (777)
S0762

>  <Name> (777)
SC 236

>  <Synonyms> (777)
N/A

>  <Target> (777)
COX

>  <Form> (777)
free base

>  <CAS> (777)
170569-86-5

>  <URL> (777)
http://www.selleckchem.com/products/sc-236.html

$$$$

csChFnd80/04072414082D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7 11  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  6 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (778)
8245

>  <Formula> (778)
C11H17ClO7P2

>  <MolWeight> (778)
358.649002

>  <Cat> (778)
S0773

>  <Name> (778)
Mifobate

>  <Synonyms> (778)
SR-202

>  <Target> (778)
PPAR

>  <Form> (778)
free base

>  <CAS> (778)
76541-72-5

>  <URL> (778)
http://www.selleckchem.com/products/mifobate.html

$$$$

csChFnd80/04072414082D

 25 29  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
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  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
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 14 23  2  0  0  0  0
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 24 25  1  0  0  0  0
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M  END
>  <Mol_ID> (779)
8256

>  <Formula> (779)
C22H16N2O

>  <MolWeight> (779)
324.37524

>  <Cat> (779)
S0901

>  <Name> (779)
SP141

>  <Synonyms> (779)
N/A

>  <Target> (779)
MDM2/MDMX

>  <Form> (779)
free base

>  <CAS> (779)
1253491-42-7

>  <URL> (779)
http://www.selleckchem.com/products/sp141.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
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  1  9  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
>  <Mol_ID> (780)
8281

>  <Formula> (780)
C18H14N2O3

>  <MolWeight> (780)
306.31536

>  <Cat> (780)
S3385

>  <Name> (780)
NSAH

>  <Synonyms> (780)
HNASH

>  <Target> (780)
RNR

>  <Form> (780)
free base

>  <CAS> (780)
1099592-35-4

>  <URL> (780)
http://www.selleckchem.com/products/nsah.html

$$$$

csChFnd80/04072414082D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  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  6  2  0  0  0  0
  8  5  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  3 12  1  0  0  0  0
  1 10  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
 18 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (781)
8290

>  <Formula> (781)
C25H23FN4O

>  <MolWeight> (781)
414.4747232

>  <Cat> (781)
S3547

>  <Name> (781)
Bractoppin

>  <Synonyms> (781)
N/A

>  <Target> (781)
Others

>  <Form> (781)
free base

>  <CAS> (781)
2290527-07-8

>  <URL> (781)
http://www.selleckchem.com/products/bractoppin.html

$$$$

csChFnd80/04072414082D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   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
  1  2  2  0  0  0  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
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (782)
8311

>  <Formula> (782)
C8H10N2OS

>  <MolWeight> (782)
182.2428

>  <Cat> (782)
S6977

>  <Name> (782)
DR2313

>  <Synonyms> (782)
N/A

>  <Target> (782)
PARP

>  <Form> (782)
free base

>  <CAS> (782)
284028-90-6

>  <URL> (782)
http://www.selleckchem.com/products/dr2313.html

$$$$

csChFnd80/04072414082D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.4388    6.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    7.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    8.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    9.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6165    3.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    1.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.5361    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  3  0  0  0  0
  5 17  1  0  0  0  0
  7  8  3  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  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
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
A   22
(E)
M  CFW   1 B_NG_STER 3
M  END
>  <Mol_ID> (783)
8334

>  <Formula> (783)
C15H9N5OR

>  <MolWeight> (783)
275.26486

>  <Cat> (783)
E0389

>  <Name> (783)
DUBs-IN-2

>  <Synonyms> (783)
N/A

>  <Target> (783)
DUB

>  <Form> (783)
free base

>  <CAS> (783)
924296-19-5

>  <URL> (783)
http://www.selleckchem.com/products/dubs-in-2.html

$$$$

csChFnd80/04072414082D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2123    4.9000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    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
    2.4247    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8001    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
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3364    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 15 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
  8 10  1  0  0  0  0
 26 27  1  0  0  0  0
  5 26  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (784)
8335

>  <Formula> (784)
C19H21BO7

>  <MolWeight> (784)
372.17684

>  <Cat> (784)
E0394

>  <Name> (784)
YK 3-237

>  <Synonyms> (784)
N/A

>  <Target> (784)
p53,Sirtuin

>  <Form> (784)
free base

>  <CAS> (784)
1215281-19-8

>  <URL> (784)
http://www.selleckchem.com/products/yk-3-237.html

$$$$

csChFnd80/04072414082D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    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
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (785)
8354

>  <Formula> (785)
C19H36N2O3

>  <MolWeight> (785)
340.50074

>  <Cat> (785)
E0473

>  <Name> (785)
CUDA

>  <Synonyms> (785)
N/A

>  <Target> (785)
Epoxide Hydrolase,PPAR

>  <Form> (785)
free base

>  <CAS> (785)
479413-68-8

>  <URL> (785)
http://www.selleckchem.com/products/cuda.html

$$$$

csChFnd80/04072414082D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (786)
8381

>  <Formula> (786)
C2H6O3S

>  <MolWeight> (786)
110.13224

>  <Cat> (786)
E0609

>  <Name> (786)
Methyl methanesulfonate

>  <Synonyms> (786)
MMS

>  <Target> (786)
DNA alkylator

>  <Form> (786)
free base

>  <CAS> (786)
66-27-3

>  <URL> (786)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/04072414082D

 34 35  0  0  0  0  0  0  0  0999 V2000
    7.1328    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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A   34
.
M  END
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8396

>  <Formula> (787)
C19H24FN5O7RS

>  <MolWeight> (787)
485.4865632

>  <Cat> (787)
E0706

>  <Name> (787)
Gemifloxacin mesylate

>  <Synonyms> (787)
SB265805 mesylate; LB20304 mesylate

>  <Target> (787)
Antibiotics

>  <Form> (787)
Mesylate

>  <CAS> (787)
210353-53-0

>  <URL> (787)
http://www.selleckchem.com/products/gemifloxacin-mesylate.html

$$$$

csChFnd80/04072414082D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (788)
8431

>  <Formula> (788)
C24H29N5O

>  <MolWeight> (788)
403.51996

>  <Cat> (788)
E0812

>  <Name> (788)
CXD101

>  <Synonyms> (788)
HDAC-IN-4

>  <Target> (788)
HDAC

>  <Form> (788)
free base

>  <CAS> (788)
934828-12-3

>  <URL> (788)
http://www.selleckchem.com/products/cxd101.html

$$$$

csChFnd80/04072414082D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (789)
8449

>  <Formula> (789)
C20H22N4O

>  <MolWeight> (789)
334.41488

>  <Cat> (789)
E0942

>  <Name> (789)
BVDV IN-1

>  <Target> (789)
Antiviral

>  <Form> (789)
free base

>  <CAS> (789)
345651-04-9

>  <URL> (789)
http://www.selleckchem.com/products/bvdv-in-1.html

$$$$

csChFnd80/04072414082D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (790)
8453

>  <Formula> (790)
C20H23N3O2

>  <MolWeight> (790)
337.41552

>  <Cat> (790)
E0947

>  <Name> (790)
Iu1-248

>  <Target> (790)
DUB

>  <Form> (790)
free base

>  <CAS> (790)
2307472-03-1

>  <URL> (790)
http://www.selleckchem.com/products/iu1-248.html

$$$$

csChFnd80/04072414082D

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 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (791)
8482

>  <Formula> (791)
C25H24N6O

>  <MolWeight> (791)
424.49766

>  <Cat> (791)
E1136

>  <Name> (791)
SKLB-197

>  <Target> (791)
ATM/ATR

>  <Form> (791)
free base

>  <CAS> (791)
2713577-16-1

>  <URL> (791)
http://www.selleckchem.com/products/sklb-197.html

$$$$

csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (792)
8486

>  <Formula> (792)
C21H22BrN5OS

>  <MolWeight> (792)
472.40128

>  <Cat> (792)
E1146

>  <Name> (792)
CHD1Li 6.11

>  <Synonyms> (792)
N/A

>  <Target> (792)
DNA/RNA Synthesis

>  <Form> (792)
free base

>  <CAS> (792)
2716890-91-2

>  <URL> (792)
http://www.selleckchem.com/products/chd1li-6-11.html

$$$$

csChFnd80/04072414082D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (793)
8489

>  <Formula> (793)
C15H12ClN3O

>  <MolWeight> (793)
285.72828

>  <Cat> (793)
E1150

>  <Name> (793)
SIRT7 inhibitor 97491

>  <Target> (793)
Sirtuin

>  <Form> (793)
free base

>  <CAS> (793)
1807758-81-1

>  <URL> (793)
http://www.selleckchem.com/products/sirt7-inhibitor-97491.html

$$$$

csChFnd80/04072414082D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 28  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 16  1  0  0  0  0
M  END
>  <Mol_ID> (794)
8491

>  <Formula> (794)
C27H29NO4

>  <MolWeight> (794)
431.52346

>  <Cat> (794)
E1152

>  <Name> (794)
AGX51

>  <Target> (794)
DNA/RNA Synthesis

>  <Form> (794)
free base

>  <CAS> (794)
330834-54-3

>  <URL> (794)
http://www.selleckchem.com/products/agx51.html

$$$$

csChFnd80/04072414082D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (795)
8510

>  <Formula> (795)
C21H22F2N6O2

>  <MolWeight> (795)
428.4351864

>  <Cat> (795)
E2147

>  <Name> (795)
AZD-9574

>  <Synonyms> (795)
N/A

>  <Target> (795)
PARP

>  <Form> (795)
free base

>  <CAS> (795)
2756333-39-6

>  <URL> (795)
http://www.selleckchem.com/products/azd-9574.html

$$$$

csChFnd80/04072414082D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   12.1243    7.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2637   10.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9014    9.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    9.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9114   11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    0.8229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  3  0  0  0  0
  3  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 16 24  1  0  0  0  0
 12 19  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
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 14 26  1  0  0  0  0
  9 10  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (796)
8528

>  <Formula> (796)
C23H26F2N6O

>  <MolWeight> (796)
440.4889464

>  <Cat> (796)
E2378

>  <Name> (796)
GNE-3511

>  <Target> (796)
Mixed Lineage Kinase

>  <Form> (796)
free base

>  <CAS> (796)
1496581-76-0

>  <URL> (796)
http://www.selleckchem.com/products/gne-3511.html

$$$$

csChFnd80/04072414082D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    5.0753    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    4.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2846    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    2.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8664    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3392    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1282    5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173    7.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    5.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3427    6.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1282    8.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    5.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427    7.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1282    9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5537    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  1  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 37 39  1  1  0  0  0
M  END
>  <Mol_ID> (797)
8545

>  <Formula> (797)
C27H29NO11

>  <MolWeight> (797)
543.51926

>  <Cat> (797)
E2516

>  <Name> (797)
Doxorubicin

>  <Synonyms> (797)
Adriamycin,Hydroxydaunorubicin

>  <Target> (797)
Topoisomerase

>  <Form> (797)
free base

>  <CAS> (797)
23214-92-8

>  <URL> (797)
http://www.selleckchem.com/products/doxorubicin.html

$$$$

csChFnd80/04072414082D

 13 15  0  0  0  0  0  0  0  0999 V2000
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
M  END
>  <Mol_ID> (798)
8557

>  <Formula> (798)
C11H8N2

>  <MolWeight> (798)
168.19462

>  <Cat> (798)
E2632

>  <Name> (798)
Norharmane

>  <Synonyms> (798)
Norharman, ¦Â-Carboline

>  <Target> (798)
MAO

>  <Form> (798)
free base

>  <CAS> (798)
244-63-3

>  <URL> (798)
http://www.selleckchem.com/products/norharmane.html

$$$$

csChFnd80/04072414082D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (799)
8592

>  <Formula> (799)
C16H12O6

>  <MolWeight> (799)
300.26288

>  <Cat> (799)
E2826

>  <Name> (799)
Hematein

>  <Target> (799)
Akt,Casein Kinase

>  <Form> (799)
free base

>  <CAS> (799)
475-25-2

>  <URL> (799)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/04072414082D

 27 26  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.7000    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 17  1  1  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (800)
8606

>  <Formula> (800)
C14H22N4O9

>  <MolWeight> (800)
390.34588

>  <Cat> (800)
P1116

>  <Name> (800)
Epitalon

>  <Synonyms> (800)
Epithalon

>  <Target> (800)
Telomerase

>  <Form> (800)
free base

>  <CAS> (800)
307297-39-8

>  <URL> (800)
http://www.selleckchem.com/products/epitalon.html

$$$$

csChFnd80/04072414082D

 20 18  0  0  0  0  0  0  0  0999 V2000
   12.1726    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3855    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8113    0.6992    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   15.1122    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5143    1.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6463    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (801)
8630

>  <Formula> (801)
C8H18N3O8P

>  <MolWeight> (801)
315.217581

>  <Cat> (801)
E0510

>  <Name> (801)
Cidofovir hydrate

>  <Target> (801)
DNA/RNA Synthesis

>  <Form> (801)
Dihydride

>  <CAS> (801)
149394-66-1

>  <URL> (801)
http://www.selleckchem.com/products/cidofovir-hydrate.html

$$$$

csChFnd80/04072414082D

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.8503   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6385   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2700   10.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0619   12.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6385   12.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   10.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2700    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   11.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8435   13.5109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   13.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268   13.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4268    9.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   11.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4825    8.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6961   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859   12.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268   14.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   12.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    7.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6401    9.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961   13.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    6.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    7.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7490    8.6129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5081    6.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592    9.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    7.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9592   10.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    8.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9286    6.6026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9286    9.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9286    5.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459    7.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9286   10.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1459    8.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3561    6.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423   11.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3561    9.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   12.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    7.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5081    8.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322    4.1470    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 43  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  1  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  6  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 45  1  6  0  0  0
 33 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  1  0  0  0
 35 39  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 39 42  1  1  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
A   51
.
M  END
>  <Mol_ID> (802)
8631

>  <Formula> (802)
C23H48N6O17RS

>  <MolWeight> (802)
712.72222

>  <Cat> (802)
E0511

>  <Name> (802)
Framycetin sulphate

>  <Target> (802)
DNA/RNA Synthesis

>  <Form> (802)
sulphate

>  <CAS> (802)
4146-30-9

>  <URL> (802)
http://www.selleckchem.com/products/framycetin-sulphate.html

$$$$

csChFnd80/04072414082D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    7.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211    9.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   11.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   11.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   11.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5584   11.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5584   13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460   13.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335    9.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7708   13.9063    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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  8 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 15 23  2  0  0  0  0
  1 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (803)
8657

>  <Formula> (803)
C20H25N3O2

>  <MolWeight> (803)
339.4314

>  <Cat> (803)
S6738

>  <Name> (803)
TC-H 106

>  <Synonyms> (803)
Pimelic Diphenylamide 106

>  <Target> (803)
HDAC

>  <Form> (803)
free base

>  <CAS> (803)
937039-45-7

>  <URL> (803)
http://www.selleckchem.com/products/tc-h106.html

$$$$

csChFnd80/04072414082D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.3612    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 12 14  1  1  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
  3 21  2  0  0  0  0
  8 22  1  0  0  0  0
 13 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 23  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (804)
8658

>  <Formula> (804)
C19H14F2N6O

>  <MolWeight> (804)
380.3508664

>  <Cat> (804)
S7048

>  <Name> (804)
Talazoparib (BMN 673)

>  <Synonyms> (804)
LT-673

>  <Target> (804)
PARP

>  <Form> (804)
free base

>  <CAS> (804)
1207456-01-6

>  <URL> (804)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/04072414082D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.1681    7.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    6.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555   11.6992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.8471    4.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2084    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  1  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
    7.3410    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8938   10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2396    3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6319    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7097   10.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816   10.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   11.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 22  1  0  0  0  0
  8 38  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (805)
8713

>  <Formula> (805)
C30H30Cl2N4O4

>  <MolWeight> (805)
581.4896

>  <Cat> (805)
S8059

>  <Name> (805)
Nutlin-3a

>  <Synonyms> (805)
(-)-Nutlin-3

>  <Target> (805)
Apoptosis related,Autophagy,MDM2/MDMX,p53

>  <Form> (805)
Free base

>  <CAS> (805)
675576-98-4

>  <URL> (805)
http://www.selleckchem.com/products/nutlin-3a.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (806)
8737

>  <Formula> (806)
C23H36N6S

>  <MolWeight> (806)
428.63714

>  <Cat> (806)
S0054

>  <Name> (806)
D-I03

>  <Synonyms> (806)
N/A

>  <Target> (806)
DNA/RNA Synthesis

>  <Form> (806)
Free base

>  <CAS> (806)
688342-78-1

>  <URL> (806)
http://www.selleckchem.com/products/d-i03.html

$$$$

csChFnd80/04072414082D

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.8636    1.3314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   10.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   10.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7838    4.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    8.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    8.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   10.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6963    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9340    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    7.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2097    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7838    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7838    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
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  3 17  2  0  0  0  0
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  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 16  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (807)
8768

>  <Formula> (807)
C24H20N4O3S

>  <MolWeight> (807)
444.5056

>  <Cat> (807)
S0816

>  <Name> (807)
Brr2 Inhibitor C9

>  <Synonyms> (807)
Brr2 Inhibitor 9

>  <Target> (807)
DNA/RNA Synthesis

>  <Form> (807)
Free base

>  <CAS> (807)
2104030-82-0

>  <URL> (807)
http://www.selleckchem.com/products/brr2-inhibitor-c9.html

$$$$

csChFnd80/04072414082D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.4422    2.4249    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7422    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    3.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    3.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (808)
8778

>  <Formula> (808)
C7H15Cl2N2O2P

>  <MolWeight> (808)
261.085961

>  <Cat> (808)
S1217

>  <Name> (808)
Cyclophosphamide

>  <Synonyms> (808)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (808)
DNA/RNA Synthesis

>  <Form> (808)
Free base

>  <CAS> (808)
50-18-0

>  <URL> (808)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/04072414082D

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    8.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   11.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    8.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    9.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544   10.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5903   12.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   13.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   14.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   15.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882   14.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   12.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7692    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1941    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9816    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4065    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8314    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8314   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6189   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4065   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0438   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2562   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4687   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6811   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8936   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1060   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3184   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5309   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7433   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9557   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1682   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2562    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7433   12.5991    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 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 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
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 41 51  2  0  0  0  0
 48 52  2  0  0  0  0
 22 26  1  6  0  0  0
 20 19  1  6  0  0  0
M  END
>  <Mol_ID> (809)
8784

>  <Formula> (809)
C41H43N3O7S

>  <MolWeight> (809)
721.86102

>  <Cat> (809)
S2239

>  <Name> (809)
Tubacin

>  <Synonyms> (809)
N/A

>  <Target> (809)
Antiviral,DNA/RNA Synthesis,HDAC

>  <Form> (809)
Free base

>  <CAS> (809)
537049-40-4

>  <URL> (809)
http://www.selleckchem.com/products/Tubacin.html

$$$$

csChFnd80/04072414082D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.0056    5.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    5.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    2.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802    6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    5.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351    2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2187    6.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    8.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 10 21  1  1  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 27 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (810)
8786

>  <Formula> (810)
C20H17N3O4

>  <MolWeight> (810)
363.36668

>  <Cat> (810)
S2653

>  <Name> (810)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (810)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (810)
Topoisomerase

>  <Form> (810)
Free base

>  <CAS> (810)
91421-43-1

>  <URL> (810)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/04072414082D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   11.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
>  <Mol_ID> (811)
8792

>  <Formula> (811)
C24H36N4O6S2

>  <MolWeight> (811)
540.69584

>  <Cat> (811)
S3020

>  <Name> (811)
Romidepsin

>  <Synonyms> (811)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (811)
Apoptosis related,HDAC

>  <Form> (811)
Free base

>  <CAS> (811)
128517-07-7

>  <URL> (811)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/04072414082D

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.2648    2.3140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    2.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    2.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (812)
8809

>  <Formula> (812)
C17H14N2O2S

>  <MolWeight> (812)
310.37026

>  <Cat> (812)
S4476

>  <Name> (812)
PCNA-I1

>  <Synonyms> (812)
N/A

>  <Target> (812)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (812)
Free base

>  <CAS> (812)
444930-42-1

>  <URL> (812)
http://www.selleckchem.com/products/pcna-i1.html

$$$$

csChFnd80/04072414082D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.4315    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    1.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (813)
8845

>  <Formula> (813)
C6H10O4

>  <MolWeight> (813)
146.1412

>  <Cat> (813)
S6984

>  <Name> (813)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (813)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (813)
DNA alkylator

>  <Form> (813)
Free base

>  <CAS> (813)
23261-20-3

>  <URL> (813)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/04072414082D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.4355    1.3988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   11.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6678   10.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6678    8.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889   10.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    6.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    6.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0889    8.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0889    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2959    8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2959    6.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8346   10.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    6.1516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    6.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4191    8.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2077    4.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1516    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  2  0  0  0  0
  1  5  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (814)
8899

>  <Formula> (814)
C25H26FN3O7S

>  <MolWeight> (814)
531.5532432

>  <Cat> (814)
S8999

>  <Name> (814)
Exatecan Mesylate

>  <Synonyms> (814)
DX-8951 Mesylate

>  <Target> (814)
Topoisomerase

>  <Form> (814)
Mesylate

>  <CAS> (814)
169869-90-3

>  <URL> (814)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
   15.4799    7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4799    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6923    5.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9047    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9047    7.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6923    8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2716    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0634    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8552    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6470    6.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387    5.7555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2899    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 11 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 30  2  0  0  0  0
M  END
>  <Mol_ID> (815)
8952

>  <Formula> (815)
C22H27N3O4S

>  <MolWeight> (815)
429.53248

>  <Cat> (815)
E0488

>  <Name> (815)
BC-LI-0186

>  <Target> (815)
DNA/RNA Synthesis

>  <Form> (815)
Free base

>  <CAS> (815)
695207-56-8

>  <URL> (815)
http://www.selleckchem.com/products/bc-li-0186.html

$$$$

csChFnd80/04072414082D

 20 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (816)
8991

>  <Formula> (816)
C17H21N3

>  <MolWeight> (816)
267.36874

>  <Cat> (816)
E1277

>  <Name> (816)
TH10785

>  <Target> (816)
OGG1

>  <Form> (816)
Free base

>  <CAS> (816)
1002801-51-5

>  <URL> (816)
http://www.selleckchem.com/products/th10785.html

$$$$

csChFnd80/04072414082D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.3000    4.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7042    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0668    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0668    6.2499    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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  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
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 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (817)
9016

>  <Formula> (817)
C17H16N2O3S

>  <MolWeight> (817)
328.38554

>  <Cat> (817)
E2808

>  <Name> (817)
WAY-296817

>  <Target> (817)
Others

>  <Form> (817)
Free base

>  <CAS> (817)
349438-74-0

>  <URL> (817)
http://www.selleckchem.com/products/way-296817.html

$$$$

csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.5700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8156    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (818)
9089

>  <Formula> (818)
C17H18N2O2

>  <MolWeight> (818)
282.33702

>  <Cat> (818)
E1069

>  <Name> (818)
M2912

>  <Synonyms> (818)
MSC2504877

>  <Target> (818)
PARP,Wnt/beta-catenin

>  <Form> (818)
Free base

>  <CAS> (818)
1460286-21-8

>  <URL> (818)
http://www.selleckchem.com/products/M2912.html

$$$$

csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.0001    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    5.0372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3001    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0001    5.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4002    5.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2001    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9001    3.8249    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 14  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3 23  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (819)
9091

>  <Formula> (819)
C17H14F4N2O4S

>  <MolWeight> (819)
418.3626728

>  <Cat> (819)
E1086

>  <Name> (819)
KT-531

>  <Target> (819)
HDAC

>  <Form> (819)
Free base

>  <CAS> (819)
2490284-18-7

>  <URL> (819)
https://www.selleckchem.com/products/kt-531.html

$$$$

csChFnd80/04072414082D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.4000    0.0000 N   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
    3.6372    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (820)
9110

>  <Formula> (820)
C22H15ClFN3O2

>  <MolWeight> (820)
407.8248032

>  <Cat> (820)
E2806

>  <Name> (820)
WAY-323096

>  <Target> (820)
Others

>  <Form> (820)
Free base

>  <CAS> (820)
684234-60-4

>  <URL> (820)
https://www.selleckchem.com/products/way-323096.html

$$$$
(2S,3R)-1-[3-Cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-meth...
csChFnd80/04072414082D

 30 32  0  0  1  0  0  0  0  0999 V2000
    8.7221    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    3.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462    4.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186    0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  3  0  0  0  0
  5 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15  1  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17  7  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (821)
9611

>  <Formula> (821)
C21H21F3N4O2

>  <MolWeight> (821)
418.4122496

>  <Cat> (821)
S9936

>  <Name> (821)
ART558

>  <Target> (821)
DNA/RNA Synthesis

>  <Form> (821)
Free base

>  <CAS> (821)
2603528-97-6

>  <URL> (821)
https://www.selleckchem.com/products/art558.html

$$$$
Diethyl dicarbonate
csChFnd80/04072414082D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (822)
9637

>  <Formula> (822)
C6H10O5

>  <MolWeight> (822)
162.1406

>  <Cat> (822)
E2921

>  <Name> (822)
Diethyl Pyrocarbonate

>  <Target> (822)
DNA/RNA Synthesis

>  <Form> (822)
Free base

>  <CAS> (822)
1609-47-8

>  <URL> (822)
https://www.selleckchem.com/products/diethyl-pyrocarbonate.html

$$$$
0Chemicalbook1599440-33-1.MOL
csChFnd80/04072414082D

 36 41  0  0  1  0  0  0  0  0999 V2000
    1.1756    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9507    3.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (823)
9657

>  <Formula> (823)
C26H24FN3O6

>  <MolWeight> (823)
493.4836632

>  <Cat> (823)
E2891

>  <Name> (823)
Dxd

>  <Synonyms> (823)
Exatecan derivative for ADC

>  <Target> (823)
Topoisomerase

>  <Form> (823)
Free base

>  <CAS> (823)
1599440-33-1

>  <URL> (823)
https://www.selleckchem.com/products/dxd.html

$$$$
Pemafibrate
csChFnd80/04072414082D

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M  END
>  <Mol_ID> (824)
9667

>  <Formula> (824)
C28H30N2O6

>  <MolWeight> (824)
490.5476

>  <Cat> (824)
E2876

>  <Name> (824)
pemafibrate

>  <Synonyms> (824)
K-877

>  <Target> (824)
PPAR

>  <Form> (824)
free base

>  <CAS> (824)
848259-27-8

>  <URL> (824)
https://www.selleckchem.com/products/pemafibrate.html

$$$$
9-(3-Fluorophenyl)-6,9-dihydro-5-(2-hydroxyethyl)-1,3-dioxolo[4,5-g]furo[3,4-...
csChFnd80/04072414082D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (825)
9697

>  <Formula> (825)
C20H16FNO5

>  <MolWeight> (825)
369.3431432

>  <Cat> (825)
E1331

>  <Name> (825)
SU056

>  <Target> (825)
DNA/RNA Synthesis

>  <Form> (825)
free base

>  <CAS> (825)
2376580-08-2 

>  <URL> (825)
https://www.selleckchem.com/products/su056.html

$$$$
0Chemicalbook2567914-01-4.MOL
csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (826)
9709

>  <Formula> (826)
C20H18N4O5S

>  <MolWeight> (826)
426.44572

>  <Cat> (826)
E1274

>  <Name> (826)
TH1760

>  <Synonyms> (826)
Compound 18

>  <Target> (826)
NUDIX

>  <Form> (826)
free base

>  <CAS> (826)
2567914-01-4

>  <URL> (826)
https://www.selleckchem.com/products/th1760.html

$$$$

csChFnd80/04072414082D

 19 20  0  0  1  0  0  0  0  0999 V2000
   21.0587  -12.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5040  -13.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5654  -13.5612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0936  -12.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4775  -11.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1706  -12.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4693  -12.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0719  -13.8786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9340  -14.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547  -14.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547  -15.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0719  -15.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4374  -15.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6201  -15.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8028  -15.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6201  -14.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4374  -13.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8028  -13.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9856  -13.4068    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  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (827)
9712

>  <Formula> (827)
C11H12N2O6

>  <MolWeight> (827)
268.22278

>  <Cat> (827)
E1255

>  <Name> (827)
5-Ethynyluridine

>  <Target> (827)
DNA/RNA Synthesis

>  <Form> (827)
free base

>  <CAS> (827)
69075-42-9

>  <URL> (827)
https://www.selleckchem.com/products/5-ethynyluridine.html

$$$$
Temozolomide acid
csChFnd80/04072414082D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.2708    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355    1.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (828)
9753

>  <Formula> (828)
C6H5N5O3

>  <MolWeight> (828)
195.1356

>  <Cat> (828)
E4467

>  <Name> (828)
Temozolomide Acid

>  <Target> (828)
Others

>  <Form> (828)
Acid

>  <CAS> (828)
113942-30-6

>  <URL> (828)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$
5,5-Dimethyl-1-pyrroline N-oxide
csChFnd80/04072414082D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.0159    3.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    2.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    1.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (829)
9766

>  <Formula> (829)
C6H11NO

>  <MolWeight> (829)
113.15764

>  <Cat> (829)
E4042

>  <Name> (829)
5,5-Dimethyl-1-pyrroline N-oxide

>  <Synonyms> (829)
DMPO

>  <Target> (829)
Others

>  <Form> (829)
Free base

>  <CAS> (829)
3317-61-1

>  <URL> (829)
https://www.selleckchem.com/products/5,5-dimethyl-1-pyrroline-n-oxide.html

$$$$
Ethyl methanesulfonate
csChFnd80/04072414082D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.0800    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (830)
9819

>  <Formula> (830)
C3H8O3S

>  <MolWeight> (830)
124.15882

>  <Cat> (830)
E2954

>  <Name> (830)
Ethyl methanesulfonate

>  <Target> (830)
Others

>  <Form> (830)
Free base

>  <CAS> (830)
62-50-0

>  <URL> (830)
https://www.selleckchem.com/products/ethyl-methanesulfonate.html

$$$$
N,3,4-Trihydroxybenzamide
csChFnd80/04072414082D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (831)
9830

>  <Formula> (831)
C7H7NO4

>  <MolWeight> (831)
169.13478

>  <Cat> (831)
E2939

>  <Name> (831)
Didox

>  <Synonyms> (831)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (831)
DNA/RNA Synthesis

>  <Form> (831)
Free base

>  <CAS> (831)
69839-83-4

>  <URL> (831)
https://www.selleckchem.com/products/didox.html

$$$$
5-Chloro-2â²-deoxyuridine
csChFnd80/04072414082D

 17 18  0  0  1  0  0  0  0  0999 V2000
    2.6673    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    4.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299    3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    7.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7415    3.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    5.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0021    6.4717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  0  0  0  0
 11  4  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (832)
9834

>  <Formula> (832)
C9H11ClN2O5

>  <MolWeight> (832)
262.64704

>  <Cat> (832)
E2919

>  <Name> (832)
5-Chloro-2'-deoxyuridine

>  <Synonyms> (832)
5-Chlorodeoxyuridine; CldU

>  <Target> (832)
Nucleoside Analog/Antimetabolite

>  <Form> (832)
Free base

>  <CAS> (832)
50-90-8

>  <URL> (832)
https://www.selleckchem.com/products/5-chloro-2-deoxyuridine.html

$$$$
5,6-Dichloro-1-(Î²-D-ribofuranosyl)benzimidazole
csChFnd80/04072414082D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.6752    6.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    5.4052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    5.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    7.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    6.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    7.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    4.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9690    3.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    5.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5621    2.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5316    3.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16  7  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18  1  1  1  0  0  0
 18 20  1  0  0  0  0
 19  3  1  6  0  0  0
 19 20  1  0  0  0  0
 20  5  1  1  0  0  0
M  END
>  <Mol_ID> (833)
9835

>  <Formula> (833)
C12H12Cl2N2O4

>  <MolWeight> (833)
319.14068

>  <Cat> (833)
E2914

>  <Name> (833)
5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside

>  <Synonyms> (833)
DRB

>  <Target> (833)
Casein Kinase

>  <Form> (833)
Free base

>  <CAS> (833)
53-85-0

>  <URL> (833)
https://www.selleckchem.com/products/5-6-dichlorobenzimidazole-1-beta-d-ribofuranoside.html

$$$$
Thiazolidinedione
csChFnd80/04072414082D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (834)
9841

>  <Formula> (834)
C3H3NO2S

>  <MolWeight> (834)
117.12642

>  <Cat> (834)
E1775

>  <Name> (834)
2,4-Thiazolidinedione

>  <Synonyms> (834)
Thiazolidinedione

>  <Target> (834)
PPAR

>  <Form> (834)
Salt

>  <CAS> (834)
2295-31-0

>  <URL> (834)
https://www.selleckchem.com/products/2,4-thiazolidinedione.html

$$$$
1,3-Bis(2,3-dihydroxybenzamido)benzene
csChFnd80/04072414082D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    0.7700    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 11  1  0  0  0  0
  2 17  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (835)
9847

>  <Formula> (835)
C20H16N2O6

>  <MolWeight> (835)
380.35084

>  <Cat> (835)
E1739

>  <Name> (835)
MST-312

>  <Synonyms> (835)
Telomerase Inhibitor IX

>  <Target> (835)
Telomerase

>  <Form> (835)
Free base

>  <CAS> (835)
368449-04-1

>  <URL> (835)
https://www.selleckchem.com/products/mst-312.html

$$$$
4-Amino-5-[[(4-methylphenyl)sulfonyl]oxy]-2,7-naphthalenedisulfonic acid
csChFnd80/04072414082D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6685    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    7.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    9.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8285   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785    8.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785   11.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185    8.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5185   11.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 25  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (836)
9854

>  <Formula> (836)
C17H15NO9S3

>  <MolWeight> (836)
473.4973

>  <Cat> (836)
E1723

>  <Name> (836)
NSC16168

>  <Target> (836)
Others

>  <Form> (836)
Free base

>  <CAS> (836)
6837-93-0

>  <URL> (836)
https://www.selleckchem.com/products/nsc16168.html

$$$$
Fialuridine
csChFnd80/04072414082D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3514    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    4.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4958    1.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7417    3.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    1.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7722    2.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0012    4.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  2  0  0  0  0
  4  5  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9  1  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11  3  1  1  0  0  0
 11 12  1  0  0  0  0
 12  4  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (837)
9858

>  <Formula> (837)
C9H10FIN2O5

>  <MolWeight> (837)
372.0889732

>  <Cat> (837)
E1709

>  <Name> (837)
Fialuridine

>  <Synonyms> (837)
FIAU; DRG-0098; NSC 678514

>  <Target> (837)
CMV

>  <Form> (837)
Free base

>  <CAS> (837)
69123-98-4

>  <URL> (837)
https://www.selleckchem.com/products/fialuridine.html

$$$$
N-[2-[[2-(3-Methoxyphenoxy)phenyl]amino]-2-oxoethyl]-1-naphthalenecarboxamide
csChFnd80/04072414082D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6684    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 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (838)
9879

>  <Formula> (838)
C26H22N2O4

>  <MolWeight> (838)
426.46388

>  <Cat> (838)
E1596

>  <Name> (838)
AOH1996

>  <Target> (838)
DNA/RNA Synthesis

>  <Form> (838)
Free base

>  <CAS> (838)
2089314-64-5

>  <URL> (838)
https://www.selleckchem.com/products/aoh1996.html

$$$$
7-[(2,3-Dichlorophenyl)(2-pyridinylamino)methyl]-8-quinolinol
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (839)
9887

>  <Formula> (839)
C21H15Cl2N3O

>  <MolWeight> (839)
396.2693

>  <Cat> (839)
E1537

>  <Name> (839)
MMRi62

>  <Target> (839)
MDM2/MDMX

>  <Form> (839)
Free base

>  <CAS> (839)
352693-80-2

>  <URL> (839)
https://www.selleckchem.com/products/mmri62.html

$$$$
2-Pyrrolidinecarboxamide, N-(3-chloro-4-fluorophenyl)-3,4-dihydroxy-N-methyl-...
csChFnd80/04072414082D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.1601    5.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    3.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5355    5.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8557    6.9630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0418    5.1365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2153    3.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    9.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   10.6376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7819    2.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    2.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9986    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0469    7.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532    7.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    9.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3038    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
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  5 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16  1  1  1  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18  6  1  1  0  0  0
 18 19  1  0  0  0  0
 19  7  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (840)
9888

>  <Formula> (840)
C19H16ClF4N3O4

>  <MolWeight> (840)
461.7946528

>  <Cat> (840)
E1529

>  <Name> (840)
ART812

>  <Target> (840)
DNA/RNA Synthesis inhibitor

>  <Form> (840)
Free base

>  <CAS> (840)
2607138-82-7

>  <URL> (840)
https://www.selleckchem.com/products/art812.html

$$$$
4-[2,3-Dihydro-7-methoxy-3-methyl-8-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1H-imida...
csChFnd80/04072414082D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3628    4.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.7930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193   10.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193   11.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2882    6.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    5.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    5.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    6.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   10.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   10.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856    7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856    9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    7.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7567    6.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9867    5.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  6  7  3  0  0  0  0
  6 27  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (841)
9891

>  <Formula> (841)
C23H17FN6O2

>  <MolWeight> (841)
428.4184832

>  <Cat> (841)
E1512

>  <Name> (841)
M3541

>  <Target> (841)
ATM/ATR

>  <Form> (841)
Free base

>  <CAS> (841)
1360628-91-6

>  <URL> (841)
https://www.selleckchem.com/products/m3541.html

$$$$
Benzamide, N-hydroxy-4-[[5-(2-thienyl)-1H-tetrazol-1-yl]methyl]-
csChFnd80/04072414082D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.4902    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    5.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603    5.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    3.2598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3402    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (842)
9906

>  <Formula> (842)
C13H11N5O2S

>  <MolWeight> (842)
301.32374

>  <Cat> (842)
E1469

>  <Name> (842)
ITF3756

>  <Target> (842)
HDAC6?selective inhibitors

>  <Form> (842)
Free base

>  <CAS> (842)
2247608-27-9

>  <URL> (842)
https://www.selleckchem.com/products/itf3756.html

$$$$
6-[4-[(1,2,3,4,5,6-Hexahydro-5-oxobenzo[h]-1,6-naphthyridin-8-yl)methyl]-1-pi...
csChFnd80/04072414082D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2400    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  3  0  0  0  0
  3 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (843)
9915

>  <Formula> (843)
C23H24N6O

>  <MolWeight> (843)
400.47626

>  <Cat> (843)
E1425

>  <Name> (843)
Nesuparib

>  <Synonyms> (843)
JPI-547, NOV140201

>  <Target> (843)
PARP

>  <Form> (843)
free base

>  <CAS> (843)
2055357-64-5

>  <URL> (843)
https://www.selleckchem.com/products/nesuparib.html

$$$$
2-Amino-6-fluoro-N-[5-fluoro-4-(1-methyl-1H-imidazol-5-yl)-3-pyridinyl]pyrazo...
csChFnd80/04072414082D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.7118    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    3.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620    1.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715    5.4968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    3.9098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828    3.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    6.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064    2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    2.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891    3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4346    6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4650    5.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    6.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (844)
9917

>  <Formula> (844)
C16H12F2N8O

>  <MolWeight> (844)
370.3162864

>  <Cat> (844)
E1411

>  <Name> (844)
Tuvusertib

>  <Synonyms> (844)
M1774, ATR inhibitor 1

>  <Target> (844)
ATM/ATR

>  <Form> (844)
free base

>  <CAS> (844)
1613200-51-3

>  <URL> (844)
https://www.selleckchem.com/products/tuvusertib.html

$$$$
Methyl 2-[[(5-bromo-4-fluoro-2-methylphenyl)amino]sulfonyl]-5-[[(3,5-dichloro...
csChFnd80/04072414082D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    6.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839    5.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    7.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.6697    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.3360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   12.0033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    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 18  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (845)
9933

>  <Formula> (845)
C21H16BrCl2FN2O6S2

>  <MolWeight> (845)
626.2999432

>  <Cat> (845)
E1267

>  <Name> (845)
MDL-800

>  <Target> (845)
Sirtuin

>  <Form> (845)
free base

>  <CAS> (845)
2275619-53-7

>  <URL> (845)
https://www.selleckchem.com/products/mdl-800.html

$$$$
(3S)-1-[(2R)-2-[[4-(2-Chloro-4-fluorophenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-...
csChFnd80/04072414082D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    8.4701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6695    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3381    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    8.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3370    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 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
 31  9  1  1  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (846)
9940

>  <Formula> (846)
C24H21ClFNO6

>  <MolWeight> (846)
473.8780432

>  <Cat> (846)
E0444

>  <Name> (846)
LDC203974 (IMT1B)

>  <Synonyms> (846)
IMT1B

>  <Target> (846)
DNA/RNA Synthesis

>  <Form> (846)
free base

>  <CAS> (846)
2304621-06-3

>  <URL> (846)
https://www.selleckchem.com/products/ldc203974-imt1b.html

$$$$
N,N-Dimethyl-2-[[4-(2-methylphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]propanamide
csChFnd80/04072414082D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (847)
9941

>  <Formula> (847)
C21H21NO4

>  <MolWeight> (847)
351.39574

>  <Cat> (847)
E0443

>  <Name> (847)
LDC195943 (IMT1)

>  <Synonyms> (847)
IMT1

>  <Target> (847)
DNA/RNA Synthesis

>  <Form> (847)
free base

>  <CAS> (847)
2304621-31-4

>  <URL> (847)
https://www.selleckchem.com/products/ldc195943-imt1.html

$$$$
4-[3-[4-Cyano-2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo...
csChFnd80/04072414082D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.1292    3.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900    8.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013    6.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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9945

>  <Formula> (848)
C21H15F5N4O2S

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482.426416

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S8418

>  <Name> (848)
Zeocin (Phleomycin D1, zeomycin)

>  <Synonyms> (848)
Phleomycin D1, Zeomycin, PLM D1

>  <Target> (848)
Antibiotics

>  <Form> (848)
Salt

>  <CAS> (848)
11031-11-1

>  <URL> (848)
https://www.selleckchem.com/products/zeocin.html

$$$$

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>  <Mol_ID> (849)
9955

>  <Formula> (849)
C24H21N3O6

>  <MolWeight> (849)
447.44004

>  <Cat> (849)
E1413

>  <Name> (849)
DEG-77

>  <Target> (849)
Casein Kinase

>  <Form> (849)
Free base

>  <URL> (849)
https://www.selleckchem.com/products/deg-77.html

$$$$

csChFnd80/04072414082D

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>  <Mol_ID> (850)
9956

>  <Formula> (850)
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>  <MolWeight> (850)
443.45134

>  <Cat> (850)
E1412

>  <Name> (850)
DEG-35

>  <Target> (850)
Casein Kinase

>  <Form> (850)
Free base

>  <URL> (850)
https://www.selleckchem.com/products/deg-35.html

$$$$
