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Linifanib (ABT-869)

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796967-16-3

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ABT-888(Veliparib).cdx
csChFnd80/08172013112D

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PARP 

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Free Base

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912444-00-9

>  <URL> (2)
http://www.selleckchem.com/products/ABT-888.html

$$$$
azd6244.cdx
csChFnd80/08172013112D

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6

>  <Formula> (3)
C17H15BrClFN4O3

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S1008

>  <Name> (3)
AZD6244 (Selumetinib)

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ARRY-142886 

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MEK

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Free Base

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606143-52-6

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

$$$$
untitled.cdx
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Cediranib (AZD2171)

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Recentin 

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Free Base

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

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

$$$$
CI1040.cdx
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>  <Target> (5)
MEK 

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Free Base

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212631-79-3

>  <URL> (5)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

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14

>  <Formula> (6)
C21H21FN6O

>  <MolWeight> (6)
392.4294432

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S1018

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Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (6)
N/A

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

>  <Form> (6)
Free base

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

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

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untitled.cdx
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>  <Mol_ID> (7)
23

>  <Formula> (7)
C16H14F3IN2O4

>  <MolWeight> (7)
482.1930396

>  <Cat> (7)
S1036

>  <Name> (7)
PD0325901

>  <Synonyms> (7)
N/A

>  <Target> (7)
MEK 

>  <Form> (7)
Free Base

>  <CAS> (7)
391210-10-9

>  <URL> (7)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (8)
24

>  <Formula> (8)
C4H8Na2O6S4

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Dimesna

>  <Synonyms> (8)
BNP7787, Tavocept, BioNumerik

>  <Target> (8)
Others

>  <Form> (8)
Disodium salt

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

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

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AR-42.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (9)
25

>  <Formula> (9)
C18H20N2O3

>  <MolWeight> (9)
312.363

>  <Cat> (9)
S2244

>  <Name> (9)
AR-42 (HDAC-42)

>  <Synonyms> (9)
OSU-HDAC42

>  <Target> (9)
HDAC 

>  <Form> (9)
Free Base

>  <CAS> (9)
935881-37-1

>  <URL> (9)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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DNA-PK, PI3K, mTOR

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371935-74-9

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

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N/A

>  <Target> (11)
Others

>  <Form> (11)
Free Base

>  <CAS> (11)
315702-99-9

>  <URL> (11)
http://www.selleckchem.com/products/STF-62247.html

$$$$
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>  <Mol_ID> (12)
32

>  <Formula> (12)
C23H28N8OS

>  <MolWeight> (12)
464.58642

>  <Cat> (12)
S1048

>  <Name> (12)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (12)
N/A 

>  <Target> (12)
Aurora Kinase

>  <Form> (12)
Free Base

>  <CAS> (12)
639089-54-6

>  <URL> (12)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
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>  <Mol_ID> (13)
33

>  <Formula> (13)
C14H23Cl2N3O

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S1049

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Y-27632 2HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
ROCK

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Dihydrochloride

>  <CAS> (13)
129830-38-2

>  <URL> (13)
http://www.selleckchem.com/products/Y-27632.html

$$$$
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>  <Mol_ID> (14)
34

>  <Formula> (14)
C19H20N4O2S2

>  <MolWeight> (14)
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S1052

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Elesclomol (STA-4783)

>  <Synonyms> (14)
STA-4783

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HSP

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Free Base

>  <CAS> (14)
488832-69-5

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

$$$$
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M  END
>  <Mol_ID> (15)
37

>  <Formula> (15)
C21H23N3O4S

>  <MolWeight> (15)
413.49002

>  <Cat> (15)
S1057

>  <Name> (15)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
Bcl-2 

>  <Form> (15)
Mesylate

>  <CAS> (15)
803712-79-0

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

$$$$
untitled.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (16)
42

>  <Formula> (16)
C22H16N4O3

>  <MolWeight> (16)
384.38744

>  <Cat> (16)
S1067

>  <Name> (16)
SB 431542

>  <Synonyms> (16)
N/A

>  <Target> (16)
TGF-beta/Smad

>  <Form> (16)
Free Base

>  <CAS> (16)
301836-41-9

>  <URL> (16)
http://www.selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (17)
43

>  <Formula> (17)
C26H31N3O5

>  <MolWeight> (17)
465.54144

>  <Cat> (17)
S1069

>  <Name> (17)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (17)
VER-52296

>  <Target> (17)
HSP

>  <Form> (17)
Free Base

>  <CAS> (17)
747412-49-3

>  <URL> (17)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (18)
44

>  <Formula> (18)
C19H21F2N7O2

>  <MolWeight> (18)
417.4125464

>  <Cat> (18)
S1072

>  <Name> (18)
ZSTK474

>  <Synonyms> (18)
N/A

>  <Target> (18)
PI3K 

>  <Form> (18)
Free Base

>  <CAS> (18)
475110-96-4

>  <URL> (18)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (19)
45

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C19H12Cl2N2O2

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>  <Synonyms> (19)
N/A

>  <Target> (19)
GSK-3 

>  <Form> (19)
Free Base

>  <CAS> (19)
280744-09-4

>  <URL> (19)
http://www.selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (20)
46

>  <Formula> (20)
C21H16FN3OS

>  <MolWeight> (20)
377.4346432

>  <Cat> (20)
S1076

>  <Name> (20)
SB 203580

>  <Synonyms> (20)
N/A

>  <Target> (20)
p38 MAPK 

>  <Form> (20)
Free Base

>  <CAS> (20)
152121-47-6

>  <URL> (20)
http://www.selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (21)
47

>  <Formula> (21)
C20H14FN3O

>  <MolWeight> (21)
331.3430632

>  <Cat> (21)
S1077

>  <Name> (21)
SB202190 (FHPI)

>  <Synonyms> (21)
N/A

>  <Target> (21)
p38 MAPK 

>  <Form> (21)
Free Base

>  <CAS> (21)
152121-30-7

>  <URL> (21)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (22)
48

>  <Formula> (22)
C25H23Cl2N5O

>  <MolWeight> (22)
480.38902

>  <Cat> (22)
S1078

>  <Name> (22)
MK-2206 dihydrochloride

>  <Synonyms> (22)
N/A

>  <Target> (22)
Akt

>  <Form> (22)
Dihydrochloride

>  <CAS> (22)
1032350-13-2

>  <URL> (22)
http://www.selleckchem.com/products/MK-2206.html

$$$$
Brivanib.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (23)
51

>  <Formula> (23)
C19H19FN4O3

>  <MolWeight> (23)
370.3775632

>  <Cat> (23)
S1084

>  <Name> (23)
Brivanib (BMS-540215)

>  <Synonyms> (23)
N/A 

>  <Target> (23)
VEGFR, FGFR

>  <Form> (23)
Free Base

>  <CAS> (23)
649735-46-6

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

$$$$
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HDAC 

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783355-60-2

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ATM 

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587871-26-9

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956905-27-4

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404951-53-7

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957217-65-1

>  <URL> (30)
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905281-76-7

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154447-36-6

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U0126-EtOH

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MEK

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Ethanolate

>  <CAS> (33)
1173097-76-1

>  <URL> (33)
http://www.selleckchem.com/products/U0126.html

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69

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C26H30N6O3

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474.5548

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S1107

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Danusertib (PHA-739358)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (34)
Free Base

>  <CAS> (34)
827318-97-8

>  <URL> (34)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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>  <Mol_ID> (35)
71

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C21H20N2O5

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380.3939

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S1110

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Varespladib (LY315920)

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LY-333013 

>  <Target> (35)
Phospholipase

>  <Form> (35)
Free Base

>  <CAS> (35)
172732-68-2

>  <URL> (35)
http://www.selleckchem.com/products/LY315920(Varespladib).html

$$$$
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73

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c-Met 

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Free Base

>  <CAS> (36)
943540-75-8

>  <URL> (36)
http://www.selleckchem.com/products/JNJ-38877605.html

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Mocetinostat (MGCD0103)

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N/A 

>  <Target> (37)
HDAC 

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Free Base

>  <CAS> (37)
726169-73-9

>  <URL> (37)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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C7H8N2O

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136.15122

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S1132

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INO-1001 (3-Aminobenzamide)

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N/A

>  <Target> (38)
PARP 

>  <Form> (38)
Free Base

>  <CAS> (38)
3544-24-9

>  <URL> (38)
http://www.selleckchem.com/products/INO-1001.html

$$$$
AT9283.cdx
csChFnd80/08172013112D

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81

>  <Formula> (39)
C19H23N7O2

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381.43162

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S1134

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AT9283

>  <Synonyms> (39)
N/A

>  <Target> (39)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (39)
Free Base

>  <CAS> (39)
896466-04-9

>  <URL> (39)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (40)
83

>  <Formula> (40)
C19H18F3N3O6

>  <MolWeight> (40)
441.3579296

>  <Cat> (40)
S1140

>  <Name> (40)
Andarine (GTX-007)

>  <Synonyms> (40)
GTX-007

>  <Target> (40)
Androgen Receptor 

>  <Form> (40)
Free Base

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

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

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (41)
85

>  <Formula> (41)
C22H24FN5O4

>  <MolWeight> (41)
441.4554632

>  <Cat> (41)
S1138

>  <Name> (41)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
VEGFR, FGFR

>  <Form> (41)
Alaninate

>  <CAS> (41)
649735-63-7

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

$$$$
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133550-30-8 

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CDK 

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Free Base

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345627-80-7

>  <URL> (43)
http://www.selleckchem.com/products/SNS-032.html

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>  <Formula> (44)
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Raf 

>  <Form> (44)
Free Base

>  <CAS> (44)
918505-84-7

>  <URL> (44)
http://www.selleckchem.com/products/PLX-4720.html

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>  <Synonyms> (45)
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>  <Target> (45)
CDK 

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>  <CAS> (45)
186692-46-6 

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

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STAT

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501919-59-1

>  <URL> (46)
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Microtubule Associated

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Free Base

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141430-65-1

>  <URL> (47)
http://www.selleckchem.com/products/ABT-751.html

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N/A

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EGFR, HER2

>  <Form> (48)
Free Base

>  <CAS> (48)
537705-08-1

>  <URL> (48)
http://www.selleckchem.com/products/CP-724714.html

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>  <Mol_ID> (49)
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>  <Formula> (49)
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>  <Synonyms> (49)
N/A

>  <Target> (49)
PI3K

>  <Form> (49)
Free Base

>  <CAS> (49)
663619-89-4

>  <URL> (49)
http://www.selleckchem.com/products/TGX-221.html

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EGFR

>  <Form> (50)
Free Base

>  <CAS> (50)
1214265-56-1

>  <URL> (50)
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>  <Mol_ID> (56)
106

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C16H13NO3

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N/A

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MEK

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Free Base

>  <CAS> (56)
167869-21-8

>  <URL> (56)
http://www.selleckchem.com/products/PD-98059.html

$$$$
XAV-939.cdx
csChFnd80/08172013112D

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109

>  <Formula> (57)
C14H11F3N2OS

>  <MolWeight> (57)
312.3101496

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S1180

>  <Name> (57)
XAV-939

>  <Synonyms> (57)
N/A 

>  <Target> (57)
Wnt/beta-catenin

>  <Form> (57)
Free Base

>  <CAS> (57)
284028-89-3

>  <URL> (57)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (58)
110

>  <Formula> (58)
C21H25N7

>  <MolWeight> (58)
375.4701

>  <Cat> (58)
S1181

>  <Name> (58)
ENMD-2076

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Flt, Aurora Kinase, VEGFR

>  <Form> (58)
Tartaric Acid 

>  <CAS> (58)
934353-76-1

>  <URL> (58)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Ostarine(MK-2866).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (59)
113

>  <Formula> (59)
C19H14F3N3O3

>  <MolWeight> (59)
389.3279696

>  <Cat> (59)
S1174

>  <Name> (59)
MK-2866 (GTx-024)

>  <Synonyms> (59)
Enobosarm, ostarine

>  <Target> (59)
Androgen Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
841205-47-8

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

$$$$
BIBR1532.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (60)
114

>  <Formula> (60)
C21H17NO3

>  <MolWeight> (60)
331.36458

>  <Cat> (60)
S1186

>  <Name> (60)
BIBR1532

>  <Synonyms> (60)
N/A

>  <Target> (60)
Telomerase

>  <Form> (60)
Free Base

>  <CAS> (60)
321674-73-1

>  <URL> (60)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
KU-0063794.cdx
csChFnd80/08172013112D

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443797-96-4

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M  END
>  <Mol_ID> (65)
158

>  <Formula> (65)
C24H29N7O5

>  <MolWeight> (65)
495.53096

>  <Cat> (65)
S1266

>  <Name> (65)
WYE-354

>  <Synonyms> (65)
N/A

>  <Target> (65)
mTOR 

>  <Form> (65)
Free Base

>  <CAS> (65)
1062169-56-5

>  <URL> (65)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Epothilone A.cdx
csChFnd80/08172013112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (66)
204

>  <Formula> (66)
C26H39NO6S

>  <MolWeight> (66)
493.65596

>  <Cat> (66)
S1297

>  <Name> (66)
Epothilone A

>  <Synonyms> (66)
N/A

>  <Target> (66)
Microtubule Associated

>  <Form> (66)
Free Base

>  <CAS> (66)
152044-53-6

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

$$$$
1.cdx
csChFnd80/08172013112D

 28 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
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   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 20 27  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
207

>  <Formula> (67)
C18H16F2N4O2S

>  <MolWeight> (67)
390.4070464

>  <Cat> (67)
S2156

>  <Name> (67)
LY2886721

>  <Synonyms> (67)
N/A 

>  <Target> (67)
BACE

>  <Form> (67)
Free Base

>  <CAS> (67)
1262036-50-9

>  <URL> (67)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Alizarin.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (68)
213

>  <Formula> (68)
C14H8O4

>  <MolWeight> (68)
240.21092

>  <Cat> (68)
S2526

>  <Name> (68)
Alizarin

>  <Synonyms> (68)
Anthraquinonic

>  <Target> (68)
P450 (e.g. CYP17)

>  <Form> (68)
Free Base

>  <CAS> (68)
72-48-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/08172013112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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Sodium Salt

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1225497-78-8

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http://www.selleckchem.com/products/ON-01910.html

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236

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Integrase

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Free Base

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729607-74-3

>  <URL> (73)
http://www.selleckchem.com/products/BMS-707035.html

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Pelitinib.cdx
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C24H23ClFN5O2

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Pelitinib (EKB-569)

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WAY-EKB 569

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EGFR

>  <Form> (74)
Free Base

>  <CAS> (74)
257933-82-7

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

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YM155 (Sepantronium Bromide)

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N/A

>  <Target> (75)
Survivin

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Bromide

>  <CAS> (75)
781661-94-7

>  <URL> (75)
http://www.selleckchem.com/products/YM155.html

$$$$
Droxinostat.cdx
csChFnd80/08172013112D

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Droxinostat

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N/A

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HDAC 

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Free Base

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99873-43-5

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

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268

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C26H24N2O4

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A 922500

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Diacylglycerol Acyltransferase 1

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Free Base

>  <CAS> (77)
959122-11-3

>  <URL> (77)
http://www.selleckchem.com/products/a-922500.html

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153259-65-5

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http://www.selleckchem.com/products/Cilomilast(SB-207499).html

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Free Base

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186497-07-4

>  <URL> (79)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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Thiazovivin.cdx
csChFnd80/08172013112D

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285

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C15H13N5OS

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Thiazovivin

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ROCK

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1226056-71-8

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

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sp600125.cdx
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129-56-6

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http://www.selleckchem.com/products/SP600125.html

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100-88-9

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ROCK 

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864082-47-3

>  <URL> (84)
http://www.selleckchem.com/products/GSK429286A.html

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MEK 

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1236699-92-5

>  <URL> (85)
http://www.selleckchem.com/products/AS703026.html

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356559-20-1

>  <URL> (86)
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>  <Mol_ID> (102)
344

>  <Formula> (102)
C20H20ClN3

>  <MolWeight> (102)
337.8459

>  <Cat> (102)
S1558

>  <Name> (102)
AT7867

>  <Synonyms> (102)
N/A

>  <Target> (102)
Akt, S6 kinase

>  <Form> (102)
Free Base

>  <CAS> (102)
857531-00-1

>  <URL> (102)
http://www.selleckchem.com/products/AT7867.html

$$$$
BS-181.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (103)
351

>  <Formula> (103)
C22H33ClN6

>  <MolWeight> (103)
416.99062

>  <Cat> (103)
S1572

>  <Name> (103)
BS-181 HCl

>  <Synonyms> (103)
N/A

>  <Target> (103)
CDK 

>  <Form> (103)
Hydrochloride

>  <CAS> (103)
1397219-81-6

>  <URL> (103)
http://www.selleckchem.com/products/BS-181.html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (104)
354

>  <Formula> (104)
C26H21N3O2S

>  <MolWeight> (104)
439.52884

>  <Cat> (104)
S1577

>  <Name> (104)
Tie2 kinase inhibitor

>  <Synonyms> (104)
N/A

>  <Target> (104)
Tie-2

>  <Form> (104)
Free Base

>  <CAS> (104)
948557-43-5

>  <URL> (104)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Semagacestat.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (105)
358

>  <Formula> (105)
C19H27N3O4

>  <MolWeight> (105)
361.43538

>  <Cat> (105)
S1594

>  <Name> (105)
Semagacestat (LY450139)

>  <Synonyms> (105)
LY-450139, LY450139

>  <Target> (105)
Gamma-secretase

>  <Form> (105)
Free Base

>  <CAS> (105)
425386-60-3

>  <URL> (105)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$
PF 3716556.cdx
csChFnd80/08172013112D

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    1.2082    2.0927    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  3 11  1  0  0  0  0
  7 12  1  1  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  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (106)
493

>  <Formula> (106)
C22H26N4O3

>  <MolWeight> (106)
394.46684

>  <Cat> (106)
S2222

>  <Name> (106)
PF 3716556

>  <Synonyms> (106)
N/A 

>  <Target> (106)
ATPase, Proton Pump

>  <Form> (106)
Free Base

>  <CAS> (106)
928774-43-0

>  <URL> (106)
http://www.selleckchem.com/products/PF-3716556.html

$$$$
Sclareolide.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    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  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  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (107)
501

>  <Formula> (107)
C16H26O2

>  <MolWeight> (107)
250.37644

>  <Cat> (107)
S2355

>  <Name> (107)
Sclareolide (Norambreinolide)

>  <Synonyms> (107)
Norambreinolide

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
564-20-5

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

$$$$
Shikimic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (108)
502

>  <Formula> (108)
C7H10O5

>  <MolWeight> (108)
174.1513

>  <Cat> (108)
S2356

>  <Name> (108)
Shikimic acid (Shikimate)

>  <Synonyms> (108)
Shikimate, Bracken fern toxic component, L-Shikimic acid 

>  <Target> (108)
Others

>  <Form> (108)
Free Base

>  <CAS> (108)
138-59-0 

>  <URL> (108)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Tangeretin.cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (109)
507

>  <Formula> (109)
C20H20O7

>  <MolWeight> (109)
372.3686

>  <Cat> (109)
S2363

>  <Name> (109)
Tangeretin (Tangeritin)

>  <Synonyms> (109)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (109)
ROS

>  <Form> (109)
Free Base

>  <CAS> (109)
481-53-8

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

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (110)
510

>  <Formula> (110)
C20H26ClNO4

>  <MolWeight> (110)
379.87774

>  <Cat> (110)
S2367

>  <Name> (110)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (110)
N/A

>  <Target> (110)
Hydroxylase

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
1654280

>  <URL> (110)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Vanillylacetone.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (111)
513

>  <Formula> (111)
C11H14O3

>  <MolWeight> (111)
194.22706

>  <Cat> (111)
S2371

>  <Name> (111)
Vanillylacetone

>  <Synonyms> (111)
N/A

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <CAS> (111)
122-48-5

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

$$$$
Xanthone.cdx
csChFnd80/08172013112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (112)
514

>  <Formula> (112)
C13H8O2

>  <MolWeight> (112)
196.20142

>  <Cat> (112)
S2372

>  <Name> (112)
Xanthone (Genicide)

>  <Synonyms> (112)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (112)
Others

>  <Form> (112)
Free Base

>  <CAS> (112)
90-47-1 

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

$$$$
Biochanin A.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (113)
519

>  <Formula> (113)
C16H12O5

>  <MolWeight> (113)
284.26348

>  <Cat> (113)
S2377

>  <Name> (113)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (113)
4-Methylgenistein

>  <Target> (113)
FAAH

>  <Form> (113)
Free Base

>  <CAS> (113)
491-80-5

>  <URL> (113)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Hordenine.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    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 N   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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (114)
526

>  <Formula> (114)
C10H15NO

>  <MolWeight> (114)
165.2322

>  <Cat> (114)
S2385

>  <Name> (114)
Hordenine

>  <Synonyms> (114)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (114)
Antifection

>  <Form> (114)
Free Base

>  <CAS> (114)
539-15-1 

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

$$$$
PHA-848125.cdx
csChFnd80/08172013112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
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  1  2  1  0  0  0  0
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 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (115)
545

>  <Formula> (115)
C25H32N8O

>  <MolWeight> (115)
460.57458

>  <Cat> (115)
S2751

>  <Name> (115)
PHA-848125

>  <Synonyms> (115)
N/A

>  <Target> (115)
CDK

>  <Form> (115)
Free Base

>  <CAS> (115)
802539-81-7

>  <URL> (115)
http://www.selleckchem.com/products/pha-848125.html

$$$$
AT13387.cdx
csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (116)
548

>  <Formula> (116)
C24H31N3O3

>  <MolWeight> (116)
409.52124

>  <Cat> (116)
S1163

>  <Name> (116)
Onalespib (AT13387)

>  <Synonyms> (116)
N/A

>  <Target> (116)
HSP

>  <Form> (116)
Free Base

>  <CAS> (116)
912999-49-6

>  <URL> (116)
http://www.selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/08172013112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (121)
554

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C17H16BrFN6O4

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S1158

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MK-8245

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N/A

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Dehydrogenase

>  <Form> (121)
Free Base

>  <CAS> (121)
1030612-90-8

>  <URL> (121)
http://www.selleckchem.com/products/mk-8245.html

$$$$
YM201636.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (122)
557

>  <Formula> (122)
C25H21N7O3

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467.47934

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S1219

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YM201636

>  <Synonyms> (122)
N/A

>  <Target> (122)
PI3K 

>  <Form> (122)
Free Base

>  <CAS> (122)
371942-69-7

>  <URL> (122)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (123)
558

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C14H13BrN2O

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305.16982

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S1234

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AG-1024 

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N/A 

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IGF-1R

>  <Form> (123)
Free Base

>  <CAS> (123)
65678-07-1

>  <URL> (123)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
3-Methyladenine.cdx
csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (124)
562

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C6H7N5

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S2767

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3-Methyladenine (3-MA)

>  <Synonyms> (124)
3-MA

>  <Target> (124)
PI3K

>  <Form> (124)
Free Base

>  <CAS> (124)
5142-23-4

>  <URL> (124)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (125)
563

>  <Formula> (125)
C23H19N3O2

>  <MolWeight> (125)
369.41586

>  <Cat> (125)
S2753

>  <Name> (125)
ARQ 197 (Tivantinib)

>  <Synonyms> (125)
N/A 

>  <Target> (125)
c-Met

>  <Form> (125)
Free Base

>  <CAS> (125)
905854-02-6

>  <URL> (125)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-912.cdx
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847499-27-8

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c-Met

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1185763-69-2

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666260-75-9

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Sodium Channel 

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944261-79-4

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http://www.selleckchem.com/products/a-803467.html

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857064-38-1

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http://www.selleckchem.com/products/wp1066.html

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329-98-6

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10083-24-6

>  <URL> (144)
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601

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C25H22N6O2

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Sotrastaurin (AEB071)

>  <Synonyms> (145)
N/A 

>  <Target> (145)
PKC 

>  <Form> (145)
Free Base

>  <CAS> (145)
425637-18-9

>  <URL> (145)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VU 0357121.cdx
csChFnd80/08172013112D

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C17H17F2NO2

>  <MolWeight> (146)
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VU 0357121
VU 0357121
VU 0357121

>  <Synonyms> (146)
N/A 

>  <Target> (146)
GluR 

>  <Form> (146)
Free Base

>  <CAS> (146)
433967-28-3

>  <URL> (146)
http://www.selleckchem.com/products/vu-0357121.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (147)
604

>  <Formula> (147)
C27H44O7

>  <MolWeight> (147)
480.63406

>  <Cat> (147)
S2417

>  <Name> (147)
20-Hydroxyecdysone

>  <Synonyms> (147)
N/A 

>  <Target> (147)
Others

>  <Form> (147)
Free Base

>  <CAS> (147)
5289-74-7

>  <URL> (147)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Bindarit.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (148)
607

>  <Formula> (148)
C19H20N2O3

>  <MolWeight> (148)
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>  <Name> (148)
Bindarit

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
130641-38-2

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

$$$$
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>  <Formula> (149)
C26H32N2O

>  <MolWeight> (149)
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>  <Cat> (149)
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>  <Name> (149)
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>  <Synonyms> (149)
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>  <Target> (149)
Androgen Receptor, P450

>  <Form> (149)
Free Base

>  <CAS> (149)
851983-85-2

>  <URL> (149)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
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csChFnd80/08172013112D

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Akt 

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1001264-89-6

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527-73-1 

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620

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JAK

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Free Base

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1257704-57-6

>  <URL> (155)
http://www.selleckchem.com/products/cep33779.html

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CI994.cdx
csChFnd80/08172013112D

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621

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C15H15N3O2

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269.2985

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CI994 (Tacedinaline)

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PD-123654 

>  <Target> (156)
HDAC

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Free Base

>  <CAS> (156)
112522-64-2

>  <URL> (156)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
NVP-TAE226.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (157)
624

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C23H25ClN6O3

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468.936

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S2820

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NVP-TAE226

>  <Synonyms> (157)
N/A 

>  <Target> (157)
FAK

>  <Form> (157)
Free Base

>  <CAS> (157)
761437-28-9

>  <URL> (157)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Sesamin.cdx
csChFnd80/08172013112D

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626

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C20H18O6

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>  <Cat> (158)
S2392

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Sesamin (Fagarol)

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Fagarol, Sezamin

>  <Target> (158)
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>  <Form> (158)
Free Base

>  <CAS> (158)
607-80-7

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

$$$$
Naringenin.cdx
csChFnd80/08172013112D

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Microtubule Associated

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Free Base

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917111-44-5

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c-Met, VEGFR

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Free Base

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1174046-72-0

>  <URL> (169)
http://www.selleckchem.com/products/BMS-794833.html

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EGFR

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183320-51-6

>  <URL> (170)
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1092351-67-1

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 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (176)
689

>  <Formula> (176)
C27H27N5O2

>  <MolWeight> (176)
453.53558

>  <Cat> (176)
S2220

>  <Name> (176)
SB590885

>  <Synonyms> (176)
GSK2118436 

>  <Target> (176)
Raf

>  <Form> (176)
Free Base

>  <CAS> (176)
405554-55-4 

>  <URL> (176)
http://www.selleckchem.com/products/SB590885.html

$$$$
(+)-Usniacin.cdx
csChFnd80/08172013112D

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  1  2  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
691

>  <Formula> (177)
C18H16O7

>  <MolWeight> (177)
344.31544

>  <Cat> (177)
S2252

>  <Name> (177)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (177)
D-Usnic acid

>  <Target> (177)
Others

>  <Form> (177)
Free Base

>  <CAS> (177)
7562-61-0

>  <URL> (177)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
692

>  <Formula> (178)
C12H13NO2

>  <MolWeight> (178)
203.23712

>  <Cat> (178)
S2253

>  <Name> (178)
3-Indolebutyric acid (IBA)

>  <Synonyms> (178)
IBA

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <CAS> (178)
133-32-4

>  <URL> (178)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
Asiatic acid.cdx
csChFnd80/08172013112D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  6  0  0  0
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 18 33  1  1  0  0  0
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M  END
>  <Mol_ID> (179)
700

>  <Formula> (179)
C30H48O5

>  <MolWeight> (179)
488.69912

>  <Cat> (179)
S2266

>  <Name> (179)
Asiatic acid

>  <Synonyms> (179)
N/A

>  <Target> (179)
p38 MAPK

>  <Form> (179)
Free Base

>  <CAS> (179)
464-92-6

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

$$$$
PNU200577.cdx
csChFnd80/08172013112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
703

>  <Formula> (180)
C22H31NO2

>  <MolWeight> (180)
341.48704

>  <Cat> (180)
S2659

>  <Name> (180)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (180)
N/A

>  <Target> (180)
AChR 

>  <Form> (180)
Free Base

>  <CAS> (180)
207679-81-0

>  <URL> (180)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Bilobalide.cdx
csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (181)
709

>  <Formula> (181)
C15H18O8

>  <MolWeight> (181)
326.29862

>  <Cat> (181)
S2276

>  <Name> (181)
Bilobalide

>  <Synonyms> (181)
N/A

>  <Target> (181)
Others

>  <Form> (181)
Free Base

>  <CAS> (181)
33570-04-6

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

$$$$
Chrysin.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (182)
712

>  <Formula> (182)
C15H10O4

>  <MolWeight> (182)
254.2375

>  <Cat> (182)
S2281

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Chrysin

>  <Synonyms> (182)
N/A

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <CAS> (182)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/08172013112D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (183)
714

>  <Formula> (183)
C19H20O3

>  <MolWeight> (183)
296.3603

>  <Cat> (183)
S2285

>  <Name> (183)
Cryptotanshinone

>  <Synonyms> (183)
N/A

>  <Target> (183)
STAT

>  <Form> (183)
Free Base

>  <CAS> (183)
35825-57-1

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

$$$$
Fisetin.cdx
csChFnd80/08172013112D

 21 23  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> (184)
723

>  <Formula> (184)
C15H10O6

>  <MolWeight> (184)
286.2363

>  <Cat> (184)
S2298

>  <Name> (184)
Fisetin (Fustel)

>  <Synonyms> (184)
Fustel, Viset

>  <Target> (184)
Sirtuin

>  <Form> (184)
Free Base

>  <CAS> (184)
528-48-3

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

$$$$
Hesperetin.cdx
csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (185)
731

>  <Formula> (185)
C16H14O6

>  <MolWeight> (185)
302.27876

>  <Cat> (185)
S2308

>  <Name> (185)
Hesperetin

>  <Synonyms> (185)
N/A

>  <Target> (185)
Histamine Receptor

>  <Form> (185)
Free Base

>  <CAS> (185)
520-33-2

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/08172013112D

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736

>  <Formula> (186)
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Indole-3-carbinol

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N/A

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NF-¦ÊB

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Free Base

>  <CAS> (186)
700-06-1

>  <URL> (186)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Limonin.cdx
csChFnd80/08172013112D

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    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (187)
740

>  <Formula> (187)
C26H30O8

>  <MolWeight> (187)
470.5116

>  <Cat> (187)
S2319

>  <Name> (187)
Limonin

>  <Synonyms> (187)
N/A

>  <Target> (187)
Others

>  <Form> (187)
Free Base

>  <CAS> (187)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/08172013112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (188)
743

>  <Formula> (188)
C15H24N2O

>  <MolWeight> (188)
248.36386

>  <Cat> (188)
S2322

>  <Name> (188)
Matrine ((+)-Matrine)

>  <Synonyms> (188)
(+)-Matrine

>  <Target> (188)
Opioid Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
519-02-8 

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

$$$$
Nobiletin.cdx
csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (189)
750

>  <Formula> (189)
C21H22O8

>  <MolWeight> (189)
402.39458

>  <Cat> (189)
S2333

>  <Name> (189)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (189)
N/A 

>  <Target> (189)
MMP

>  <Form> (189)
Free Base

>  <CAS> (189)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/08172013112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (190)
752

>  <Formula> (190)
C20H28O6

>  <MolWeight> (190)
364.43272

>  <Cat> (190)
S2335

>  <Name> (190)
Oridonin (Isodonol)

>  <Synonyms> (190)
Isodonol

>  <Target> (190)
Others

>  <Form> (190)
Free Base

>  <CAS> (190)
28957-04-2

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

$$$$
Phloretin.cdx
csChFnd80/08172013112D

 20 21  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
    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
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    7.2662    5.5927    0.0000 C   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
   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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (191)
758

>  <Formula> (191)
C15H14O5

>  <MolWeight> (191)
274.26866

>  <Cat> (191)
S2342

>  <Name> (191)
Phloretin

>  <Synonyms> (191)
Dihydronaringenin

>  <Target> (191)
SGLT

>  <Form> (191)
Free Base

>  <CAS> (191)
60-82-2

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

$$$$
Rutaecarpine.cdx
csChFnd80/08172013112D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (192)
763

>  <Formula> (192)
C18H13N3O

>  <MolWeight> (192)
287.31532

>  <Cat> (192)
S2349

>  <Name> (192)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (192)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (192)
COX

>  <Form> (192)
Free Base

>  <CAS> (192)
84-26-4

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/08172013112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (193)
769

>  <Formula> (193)
C15H12O4

>  <MolWeight> (193)
256.25338

>  <Cat> (193)
S2404

>  <Name> (193)
Isoliquiritigenin

>  <Synonyms> (193)
N/A

>  <Target> (193)
Others

>  <Form> (193)
Free Base

>  <CAS> (193)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/08172013112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (194)
770

>  <Formula> (194)
C15H22N2O

>  <MolWeight> (194)
246.34798

>  <Cat> (194)
S2405

>  <Name> (194)
Sophocarpine

>  <Synonyms> (194)
N/A

>  <Target> (194)
Others

>  <Form> (194)
Free Base

>  <CAS> (194)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (195)
771

>  <Formula> (195)
C15H10O4

>  <MolWeight> (195)
254.2375

>  <Cat> (195)
S2406

>  <Name> (195)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (195)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (195)
EGFR, mTOR

>  <Form> (195)
Free Base

>  <CAS> (195)
481-74-3

>  <URL> (195)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (196)
772

>  <Formula> (196)
C15H24O2

>  <MolWeight> (196)
236.34986

>  <Cat> (196)
S2407

>  <Name> (196)
Curcumol

>  <Synonyms> (196)
N/A

>  <Target> (196)
JAK

>  <Form> (196)
Free Base

>  <CAS> (196)
4871-97-0

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (197)
782

>  <Formula> (197)
C16H14O4

>  <MolWeight> (197)
270.27996

>  <Cat> (197)
S3942

>  <Name> (197)
Cardamonin

>  <Synonyms> (197)
Alpinetin chalcone

>  <Target> (197)
Calcium Channel

>  <Form> (197)
free base

>  <CAS> (197)
18956-16-6

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

$$$$
LY 411575.cdx
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794

>  <Formula> (198)
C26H23F2N3O4

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479.4753264

>  <Cat> (198)
S2714

>  <Name> (198)
LY411575

>  <Synonyms> (198)
N/A 

>  <Target> (198)
Gamma-secretase

>  <Form> (198)
Free Base

>  <CAS> (198)
209984-57-6

>  <URL> (198)
http://www.selleckchem.com/products/ly-411575.html

$$$$
WAY362450.cdx
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>  <Mol_ID> (199)
798

>  <Formula> (199)
C25H24F2N2O3

>  <MolWeight> (199)
438.4664664

>  <Cat> (199)
S2694

>  <Name> (199)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (199)
N/A

>  <Target> (199)
FXR

>  <Form> (199)
Free Base

>  <CAS> (199)
629664-81-9

>  <URL> (199)
http://www.selleckchem.com/products/way-362450.html

$$$$
Asaraldehyde.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (200)
831

>  <Formula> (200)
C10H12O4

>  <MolWeight> (200)
196.19988

>  <Cat> (200)
S2531

>  <Name> (200)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (200)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (200)
COX

>  <Form> (200)
Free Base

>  <CAS> (200)
4460-86-0 

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

$$$$
PIK-294.cdx
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845

>  <Formula> (201)
C28H23N7O2

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>  <Name> (201)
PIK-294

>  <Synonyms> (201)
N/A 

>  <Target> (201)
PI3K 

>  <Form> (201)
Free Base

>  <CAS> (201)
900185-02-6

>  <URL> (201)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/08172013112D

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846

>  <Formula> (202)
C14H22N4O4S

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342.41388

>  <Cat> (202)
S2225

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TAME

>  <Synonyms> (202)
N/A

>  <Target> (202)
APC

>  <Form> (202)
Free Base

>  <CAS> (202)
901-47-3

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

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (203)
847

>  <Formula> (203)
C20H16ClN5O3

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409.82574

>  <Cat> (203)
S2231

>  <Name> (203)
Telatinib (BAY 57-9352)

>  <Synonyms> (203)
N/A 

>  <Target> (203)
VEGFR, PDGFR, c-Kit

>  <Form> (203)
Free Base

>  <CAS> (203)
332012-40-5

>  <URL> (203)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
AZD5438.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (204)
854

>  <Formula> (204)
C18H21N5O2S

>  <MolWeight> (204)
371.45664

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S2621

>  <Name> (204)
AZD5438

>  <Synonyms> (204)
N/A 

>  <Target> (204)
CDK

>  <Form> (204)
Free Base

>  <CAS> (204)
602306-29-6 

>  <URL> (204)
http://www.selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (205)
855

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C20H24FN5O3

>  <MolWeight> (205)
401.4346632

>  <Cat> (205)
S2623

>  <Name> (205)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (205)
CK-1827452, CK1827452 

>  <Target> (205)
ATPase

>  <Form> (205)
Free Base

>  <CAS> (205)
873697-71-3

>  <URL> (205)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
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856

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C26H41N3O5

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N/A 

>  <Target> (206)
Proteasome

>  <Form> (206)
Free Base

>  <CAS> (206)
133407-82-6 

>  <URL> (206)
http://www.selleckchem.com/products/MG132.html

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OSI-027

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>  <Target> (207)
mTOR

>  <Form> (207)
Free Base

>  <CAS> (207)
936890-98-1

>  <URL> (207)
http://www.selleckchem.com/products/OSI027.html

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>  <Mol_ID> (208)
858

>  <Formula> (208)
C17H17N7

>  <MolWeight> (208)
319.36378

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S2622

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PP-121

>  <Synonyms> (208)
N/A

>  <Target> (208)
DNA-PK, mTOR, PDGF

>  <Form> (208)
Free Base

>  <CAS> (208)
1092788-83-4

>  <URL> (208)
http://www.selleckchem.com/products/PP121.html

$$$$
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csChFnd80/08172013112D

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861

>  <Formula> (209)
C19H18BrN3O

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384.26972

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S2243

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Degrasyn (WP1130)

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N/A

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DUB, Bcr-Abl

>  <Form> (209)
Free Base

>  <CAS> (209)
856243-80-6

>  <URL> (209)
http://www.selleckchem.com/products/WP1130.html

$$$$
BKM-120.cdx
csChFnd80/08172013112D

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>  <Formula> (210)
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S2247

>  <Name> (210)
BKM120 (NVP-BKM120)

>  <Synonyms> (210)
N/A 

>  <Target> (210)
PI3K

>  <Form> (210)
Free Base

>  <CAS> (210)
944396-07-0

>  <URL> (210)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/08172013112D

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PKC

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1009820-21-6

>  <URL> (211)
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>  <CAS> (212)
700874-72-2

>  <URL> (212)
http://www.selleckchem.com/products/ly2157299.html

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CaSR

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284035-33-2

>  <URL> (213)
http://www.selleckchem.com/products/nps-2143.html

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FAAH

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>  <CAS> (214)
546141-08-6 

>  <URL> (214)
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1166227-08-2 

>  <URL> (217)
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>  <URL> (218)
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741713-40-6

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1062159-35-6 

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http://www.selleckchem.com/products/way-600.html

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IGF-1R

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1001350-96-4

>  <URL> (230)
http://www.selleckchem.com/products/BMS-754807.html

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601514-19-6

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http://www.selleckchem.com/products/TWS119.html

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N/A

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FAAH

>  <Form> (237)
Free Base

>  <CAS> (237)
1196109-52-0

>  <URL> (237)
http://www.selleckchem.com/products/pf-3845.html

$$$$
ADL5859.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (238)
917

>  <Formula> (238)
C24H29ClN2O3

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428.95166

>  <Cat> (238)
S1139

>  <Name> (238)
ADL5859 HCl

>  <Synonyms> (238)
N/A 

>  <Target> (238)
Opioid Receptor

>  <Form> (238)
Hydrochloride

>  <CAS> (238)
850173-95-4

>  <URL> (238)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
BMY7378.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (239)
918

>  <Formula> (239)
C22H33Cl2N3O3

>  <MolWeight> (239)
458.42172

>  <Cat> (239)
S2691

>  <Name> (239)
BMY 7378 Dihydrochloride

>  <Synonyms> (239)
N/A

>  <Target> (239)
5-HT Receptor

>  <Form> (239)
Dihydrochloride

>  <CAS> (239)
21102-95-4

>  <URL> (239)
http://www.selleckchem.com/products/bmy-7378.html

$$$$
A769662.cdx
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923

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C20H12N2O3S

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A-769662

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N/A

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AMPK

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Free Base

>  <CAS> (240)
844499-71-4

>  <URL> (240)
http://www.selleckchem.com/products/a-769662.html

$$$$
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Src

>  <Form> (241)
Free Base

>  <CAS> (241)
897016-82-9

>  <URL> (241)
http://www.selleckchem.com/products/kx2-391.html

$$$$
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208260-29-1

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>  <Mol_ID> (246)
934

>  <Formula> (246)
C15H19N7O3S

>  <MolWeight> (246)
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>  <Cat> (246)
S2699

>  <Name> (246)
CH5132799

>  <Synonyms> (246)
N/A

>  <Target> (246)
PI3K, mTOR

>  <Form> (246)
Free Base

>  <CAS> (246)
1007207-67-1

>  <URL> (246)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (247)
935

>  <Formula> (247)
C23H30N8O3S

>  <MolWeight> (247)
498.6011

>  <Cat> (247)
S2696

>  <Name> (247)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (247)
N/A 

>  <Target> (247)
mTOR, PI3K

>  <Form> (247)
Free Base

>  <CAS> (247)
1032754-93-0

>  <URL> (247)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (248)
936

>  <Formula> (248)
C14H16ClF2N3S

>  <MolWeight> (248)
331.8117464

>  <Cat> (248)
S2695

>  <Name> (248)
Nepicastat hydrochloride

>  <Synonyms> (248)
SYN117

>  <Target> (248)
Hydroxylase

>  <Form> (248)
Hydrochloride

>  <CAS> (248)
170151-24-3

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

$$$$
ADONITOL.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (249)
941

>  <Formula> (249)
C5H12O5

>  <MolWeight> (249)
152.14578

>  <Cat> (249)
S2612

>  <Name> (249)
Ribitol (Adonitol)

>  <Synonyms> (249)
Adonite 
)

>  <Target> (249)
Antifection

>  <Form> (249)
Free Base

>  <CAS> (249)
488-81-3 

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (250)
944

>  <Formula> (250)
C21H21Cl2NO5

>  <MolWeight> (250)
438.30114

>  <Cat> (250)
S2679

>  <Name> (250)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (250)
N/A

>  <Target> (250)
CDK

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
131740-09-5

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

$$$$
PH797804.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (255)
952

>  <Formula> (255)
C26H29N5O2

>  <MolWeight> (255)
443.54076

>  <Cat> (255)
S2730

>  <Name> (255)
Crenolanib (CP-868596)

>  <Synonyms> (255)
N/A 

>  <Target> (255)
PDGFR

>  <Form> (255)
Free Base

>  <CAS> (255)
670220-88-9

>  <URL> (255)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (256)
956

>  <Formula> (256)
C23H28N4O2

>  <MolWeight> (256)
392.49402

>  <Cat> (256)
S2738

>  <Name> (256)
PAC-1

>  <Synonyms> (256)
Procaspase activating compound 1

>  <Target> (256)
Caspase

>  <Form> (256)
Free Base

>  <CAS> (256)
315183-21-2

>  <URL> (256)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (257)
958

>  <Formula> (257)
C20H22ClN3O2

>  <MolWeight> (257)
371.86058

>  <Cat> (257)
S2627

>  <Name> (257)
Tubastatin A hydrochloride

>  <Synonyms> (257)
N/A

>  <Target> (257)
HDAC

>  <Form> (257)
Hydrochloride

>  <CAS> (257)
1310693-92-5

>  <URL> (257)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (258)
959

>  <Formula> (258)
C16H14ClN3O2

>  <MolWeight> (258)
315.75426

>  <Cat> (258)
S2728

>  <Name> (258)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (258)
Tyrphostin AG-1478

>  <Target> (258)
EGFR

>  <Form> (258)
Free Base

>  <CAS> (258)
153436-53-4

>  <URL> (258)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (259)
960

>  <Formula> (259)
C22H27N5O4

>  <MolWeight> (259)
425.48088

>  <Cat> (259)
S2743

>  <Name> (259)
PF-04691502

>  <Synonyms> (259)
N/A

>  <Target> (259)
mTOR, PI3K, Akt

>  <Form> (259)
Free Base

>  <CAS> (259)
1013101-36-4 

>  <URL> (259)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
RS-127445.cdx
csChFnd80/08172013112D

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 10  5  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (260)
964

>  <Formula> (260)
C17H16FN3

>  <MolWeight> (260)
281.3274432

>  <Cat> (260)
S2698

>  <Name> (260)
RS-127445

>  <Synonyms> (260)
N/A

>  <Target> (260)
5-HT Receptor

>  <Form> (260)
Free Base

>  <CAS> (260)
199864-87-3

>  <URL> (260)
http://www.selleckchem.com/products/rs-127445.html

$$$$
Alibendol.cdx
csChFnd80/08172013112D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (261)
976

>  <Formula> (261)
C13H17NO4

>  <MolWeight> (261)
251.27838

>  <Cat> (261)
S1928

>  <Name> (261)
Alibendol

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <CAS> (261)
26750-81-2

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

$$$$
Sulphadimethoxine.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 11  4  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (262)
982

>  <Formula> (262)
C12H14N4O4S

>  <MolWeight> (262)
310.32896

>  <Cat> (262)
S1962

>  <Name> (262)
Sulphadimethoxine

>  <Synonyms> (262)
Di-Methox, Albon

>  <Target> (262)
Antifection

>  <Form> (262)
Free Base

>  <CAS> (262)
122-11-2

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

$$$$
Genipin.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (263)
1003

>  <Formula> (263)
C11H14O5

>  <MolWeight> (263)
226.22586

>  <Cat> (263)
S2412

>  <Name> (263)
Genipin

>  <Synonyms> (263)
N/A

>  <Target> (263)
Others

>  <Form> (263)
Free Base

>  <CAS> (263)
6902-77-8

>  <URL> (263)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/08172013112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (264)
1005

>  <Formula> (264)
C16H22O10

>  <MolWeight> (264)
374.33988

>  <Cat> (264)
S2413

>  <Name> (264)
Geniposidic acid

>  <Synonyms> (264)
N/A

>  <Target> (264)
Immunology & Inflammation related

>  <Form> (264)
Free Base

>  <CAS> (264)
27741-01-1

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

$$$$
Scopine.cdx
csChFnd80/08172013112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (265)
1010

>  <Formula> (265)
C8H13NO2

>  <MolWeight> (265)
155.19432

>  <Cat> (265)
S2545

>  <Name> (265)
Scopine

>  <Synonyms> (265)
N/A

>  <Target> (265)
Adrenergic Receptor

>  <Form> (265)
Free Base

>  <CAS> (265)
498-45-3

>  <URL> (265)
http://www.selleckchem.com/products/scopine.html

$$$$
JNJ1661010.cdx
csChFnd80/08172013112D

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681136-29-8

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http://www.selleckchem.com/products/jnj-1661010.html

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343787-29-1

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1194044-20-6

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865854-05-3 

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

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BML-190.cdx
csChFnd80/08172013112D

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Indomethacin Morpholinylamide 

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Cannabinoid Receptor

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Free Base

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2854-32-2

>  <URL> (277)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/08172013112D

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Semaxanib (SU5416)

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VEGFR

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Free Base

>  <CAS> (278)
194413-58-6

>  <URL> (278)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/08172013112D

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SAR131675

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N/A 

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VEGFR

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Free Base

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N/A

>  <URL> (279)
http://www.selleckchem.com/products/sar131675.html

$$$$
SB-269970 HCl.cdx
csChFnd80/08172013112D

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1080

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C18H29ClN2O3S

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SB-269970 HCl

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N/A 

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5-HT Receptor

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Hydrochloride

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261901-57-9

>  <URL> (280)
http://www.selleckchem.com/products/sb-269970-hcl.html

$$$$
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csChFnd80/08172013112D

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Cyclocytidine HCl

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>  <Target> (281)
DNA/RNA Synthesis

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Hydrochloride

>  <CAS> (281)
10212-25-6

>  <URL> (281)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

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IKK

>  <Form> (282)
Free Base

>  <CAS> (282)
978-62-1

>  <URL> (282)
http://www.selleckchem.com/products/imd-0354.html

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csChFnd80/08172013112D

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ML130

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N/A

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NOD1

>  <Form> (283)
Free Base

>  <CAS> (283)
799264-47-4

>  <URL> (283)
http://www.selleckchem.com/products/ml130.html

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csChFnd80/08172013112D

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T0070907

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N/A

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PPAR

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Free Base

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313516-66-4

>  <URL> (284)
http://www.selleckchem.com/products/t0070907.html

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211555-04-3

>  <URL> (285)
http://www.selleckchem.com/products/whi-p154.html

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N/A

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5-HT Receptor

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Free Base

>  <CAS> (286)
155584-74-0

>  <URL> (286)
http://www.selleckchem.com/products/vuf-10166.html

$$$$
Forskolin.cdx
csChFnd80/08172013112D

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C22H34O7

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Forskolin

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Coleonol

>  <Target> (287)
cAMP

>  <Form> (287)
Free Base

>  <CAS> (287)
66575-29-9

>  <URL> (287)
http://www.selleckchem.com/products/forskolin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (288)
1107

>  <Formula> (288)
C9H10O3

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S2425

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Apocynin (Acetovanillone)

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N/A

>  <Target> (288)
NADPH oxidase

>  <Form> (288)
Free Base

>  <CAS> (288)
498-02-2

>  <URL> (288)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
U-104.cdx
csChFnd80/08172013112D

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C13H12FN3O3S

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U-104

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N/A

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Carbonic Anhydrase

>  <Form> (289)
Free Base

>  <CAS> (289)
178606-66-1

>  <URL> (289)
http://www.selleckchem.com/products/u-104.html

$$$$
VU 0364770.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (290)
1117

>  <Formula> (290)
C12H9ClN2O

>  <MolWeight> (290)
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VU 0364770

>  <Synonyms> (290)
N/A

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GluR

>  <Form> (290)
Free Base

>  <CAS> (290)
61350-00-3

>  <URL> (290)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (291)
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>  <Formula> (291)
C16H32Br2N2

>  <MolWeight> (291)
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>  <Cat> (291)
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>  <Name> (291)
IEM 1754 dihydrobroMide

>  <Synonyms> (291)
N/A

>  <Target> (291)
5-HT Receptor

>  <Form> (291)
DihydrobroMide

>  <CAS> (291)
162831-31-4

>  <URL> (291)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/08172013112D

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869288-64-2

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http://www.selleckchem.com/products/pf-573228.html

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CXCR

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55778-02-4

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http://www.selleckchem.com/products/wz-811.html

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15574-49-9

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M  END
>  <Mol_ID> (313)
1207

>  <Formula> (313)
C20H26ClNO2

>  <MolWeight> (313)
347.87894

>  <Cat> (313)
S2082

>  <Name> (313)
Adiphenine HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
AChR

>  <Form> (313)
HCl

>  <CAS> (313)
50-42-0

>  <URL> (313)
http://www.selleckchem.com/products/adiphenine-hcl.html

$$$$
BAY 11-7082.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (314)
1242

>  <Formula> (314)
C10H9NO2S

>  <MolWeight> (314)
207.24896

>  <Cat> (314)
S2913

>  <Name> (314)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (314)
N/A

>  <Target> (314)
I¦ÊB/IKK

>  <Form> (314)
Free Base

>  <CAS> (314)
19542-67-7

>  <URL> (314)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (315)
1243

>  <Formula> (315)
C15H9Cl2NO2

>  <MolWeight> (315)
306.14346

>  <Cat> (315)
S2927

>  <Name> (315)
Apoptosis Activator 2

>  <Synonyms> (315)
N/A

>  <Target> (315)
Caspase

>  <Form> (315)
Free Base

>  <CAS> (315)
79183-19-0

>  <URL> (315)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (316)
1245

>  <Formula> (316)
C16H19BrN2OS

>  <MolWeight> (316)
367.30386

>  <Cat> (316)
S2929

>  <Name> (316)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (316)
N/A

>  <Target> (316)
p53

>  <Form> (316)
HBr

>  <CAS> (316)
63208-82-2

>  <URL> (316)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
N6-methyladenosine.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (317)
1246

>  <Formula> (317)
C11H15N5O4

>  <MolWeight> (317)
281.2679

>  <Cat> (317)
S3190

>  <Name> (317)
N6-methyladenosine (m6A)

>  <Synonyms> (317)
NSC-29409

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <CAS> (317)
1867-73-8

>  <URL> (317)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/08172013112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (318)
1249

>  <Formula> (318)
C20H24ClN5O2

>  <MolWeight> (318)
401.88986

>  <Cat> (318)
S2847

>  <Name> (318)
Cathepsin Inhibitor 1

>  <Synonyms> (318)
N/A

>  <Target> (318)
Cysteine Protease

>  <Form> (318)
Free Base

>  <CAS> (318)
225120-65-0

>  <URL> (318)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
OSI-906.cdx
csChFnd80/08172013112D

 32 37  0  0  0  0  0  0  0  0999 V2000
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IGF-1R

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867160-71-2

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AMPK

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2627-69-2

>  <URL> (320)
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PF-04708671

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S6 Kinase

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Free Base

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1255517-76-0

>  <URL> (321)
http://www.selleckchem.com/products/pf-4708671.html

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>  <Mol_ID> (329)
1329

>  <Formula> (329)
C11H14O3

>  <MolWeight> (329)
194.22706

>  <Cat> (329)
S4132

>  <Name> (329)
Deoxyarbutin

>  <Synonyms> (329)
D-arbutin

>  <Target> (329)
Tyrosinase

>  <Form> (329)
Free Base

>  <CAS> (329)
53936-56-4

>  <URL> (329)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Cinchophen.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (330)
1353

>  <Formula> (330)
C16H11NO2

>  <MolWeight> (330)
249.26404

>  <Cat> (330)
S4190

>  <Name> (330)
Cinchophen

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N/A

>  <Target> (330)
Others

>  <Form> (330)
Free Base

>  <CAS> (330)
132-60-5

>  <URL> (330)
http://www.selleckchem.com/products/cinchophen.html

$$$$
isovaleramide.cdx
csChFnd80/08172013112D

  7  6  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
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M  END
>  <Mol_ID> (331)
1366

>  <Formula> (331)
C5H11NO

>  <MolWeight> (331)
101.14694

>  <Cat> (331)
S4116

>  <Name> (331)
Isovaleramide

>  <Synonyms> (331)
N/A

>  <Target> (331)
Dehydrogenase

>  <Form> (331)
Free Base

>  <CAS> (331)
541-46-8

>  <URL> (331)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/08172013112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (332)
1379

>  <Formula> (332)
C16H19N3O4S

>  <MolWeight> (332)
349.40476

>  <Cat> (332)
S2693

>  <Name> (332)
Resminostat (RAS2410)

>  <Synonyms> (332)
4SC-201, BYK408740

>  <Target> (332)
HDAC

>  <Form> (332)
Free Base

>  <CAS> (332)
864814-88-0

>  <URL> (332)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/08172013112D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
1380

>  <Formula> (333)
C3H4N2S

>  <MolWeight> (333)
100.14226

>  <Cat> (333)
S4198

>  <Name> (333)
Aminothiazole

>  <Synonyms> (333)
N/A

>  <Target> (333)
Antifection

>  <Form> (333)
Free Base

>  <CAS> (333)
96-50-4

>  <URL> (333)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (334)
1381

>  <Formula> (334)
C4H4N6O

>  <MolWeight> (334)
152.11416

>  <Cat> (334)
S4194

>  <Name> (334)
Azaguanine-8

>  <Synonyms> (334)
N/A

>  <Target> (334)
Others

>  <Form> (334)
Free Base

>  <CAS> (334)
134-58-7

>  <URL> (334)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
b-AP15.cdx
csChFnd80/08172013112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (335)
1399

>  <Formula> (335)
C22H17N3O6

>  <MolWeight> (335)
419.38688

>  <Cat> (335)
S4920

>  <Name> (335)
b-AP15

>  <Synonyms> (335)
N/A

>  <Target> (335)
DUB

>  <Form> (335)
Free Base

>  <CAS> (335)
1009817-63-3

>  <URL> (335)
http://www.selleckchem.com/products/b-ap15.html

$$$$
MDBN.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (336)
1414

>  <Formula> (336)
C9H7NO4

>  <MolWeight> (336)
193.15618

>  <Cat> (336)
S4921

>  <Name> (336)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (336)
N/A

>  <Target> (336)
Tyrosinase,p97,Syk,Src

>  <Form> (336)
Free Base

>  <CAS> (336)
1485-00-3

>  <URL> (336)
http://www.selleckchem.com/products/mdbn.html

$$$$
Dibenzothiophene.cdx
csChFnd80/08172013112D

 13 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (337)
1430

>  <Formula> (337)
C12H8S

>  <MolWeight> (337)
184.25692

>  <Cat> (337)
S4205

>  <Name> (337)
Dibenzothiophene

>  <Synonyms> (337)
N/A

>  <Target> (337)
Others

>  <Form> (337)
Free Base

>  <CAS> (337)
132-65-0

>  <URL> (337)
http://www.selleckchem.com/products/dibenzothiophene.html

$$$$
Nithiamide.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (338)
1439

>  <Formula> (338)
C5H5N3O3S

>  <MolWeight> (338)
187.1765

>  <Cat> (338)
S4232

>  <Name> (338)
Nithiamide

>  <Synonyms> (338)
N/A

>  <Target> (338)
Antifection

>  <Form> (338)
Free Base

>  <CAS> (338)
140-40-9

>  <URL> (338)
http://www.selleckchem.com/products/nithiamide.html

$$$$
Zoxazolamine.cdx
csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (339)
1446

>  <Formula> (339)
C7H5ClN2O

>  <MolWeight> (339)
168.5804

>  <Cat> (339)
S4233

>  <Name> (339)
Zoxazolamine

>  <Synonyms> (339)
N/A

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
61-80-3

>  <URL> (339)
http://www.selleckchem.com/products/zoxazolamine.html

$$$$
Phenothiazine.cdx
csChFnd80/08172013112D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (340)
1452

>  <Formula> (340)
C12H9NS

>  <MolWeight> (340)
199.27156

>  <Cat> (340)
S4251

>  <Name> (340)
Phenothiazine

>  <Synonyms> (340)
N/A

>  <Target> (340)
Dopamine Receptor

>  <Form> (340)
Free Base

>  <CAS> (340)
92-84-2

>  <URL> (340)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
HA14-1.cdx
csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (341)
1455

>  <Formula> (341)
C17H17BrN2O5

>  <MolWeight> (341)
409.23128

>  <Cat> (341)
S1071

>  <Name> (341)
HA14-1

>  <Synonyms> (341)
HA141

>  <Target> (341)
Bcl-2

>  <Form> (341)
Free Base

>  <CAS> (341)
65673-63-4

>  <URL> (341)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (342)
1456

>  <Formula> (342)
C21H27Cl2N3

>  <MolWeight> (342)
392.36518

>  <Cat> (342)
S1245

>  <Name> (342)
Latrepirdine 2HCl

>  <Synonyms> (342)
Dimebolin

>  <Target> (342)
GluR

>  <Form> (342)
Dihydrochloride

>  <CAS> (342)
97657-92-6

>  <URL> (342)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/08172013112D

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Aloe-emodin

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N/A

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Antifection

>  <Form> (343)
Free Base

>  <CAS> (343)
481-72-1

>  <URL> (343)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
OC000459.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (344)
1460

>  <Formula> (344)
C21H17FN2O2

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S2822

>  <Name> (344)
OC000459

>  <Synonyms> (344)
N/A

>  <Target> (344)
GPR
GPR

>  <Form> (344)
Free Base

>  <CAS> (344)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (344)
http://www.selleckchem.com/products/oc000459.html

$$$$
untitled.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (345)
1463

>  <Formula> (345)
C13H16N6O4

>  <MolWeight> (345)
320.30394

>  <Cat> (345)
S1117

>  <Name> (345)
Triciribine

>  <Synonyms> (345)
N/A

>  <Target> (345)
Akt

>  <Form> (345)
Free Base

>  <CAS> (345)
35943-35-2

>  <URL> (345)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (346)
1465

>  <Formula> (346)
C8H7NO2S

>  <MolWeight> (346)
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>  <Cat> (346)
S2930

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Pifithrin-¦Ì

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>  <Target> (346)
p53

>  <Form> (346)
Free Base

>  <CAS> (346)
64984-31-2

>  <URL> (346)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Tenatoprazole.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (347)
1503

>  <Formula> (347)
C16H18N4O3S

>  <MolWeight> (347)
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>  <Cat> (347)
S4212

>  <Name> (347)
Tenatoprazole

>  <Synonyms> (347)
N/A

>  <Target> (347)
Proton Pump

>  <Form> (347)
Free Base

>  <CAS> (347)
113712-98-4

>  <URL> (347)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Nitenpyram.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (348)
1539

>  <Formula> (348)
C11H15ClN4O2

>  <MolWeight> (348)
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S4422

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Nitenpyram

>  <Synonyms> (348)
N/A

>  <Target> (348)
AChR

>  <Form> (348)
Free Base

>  <CAS> (348)
150824-47-8

>  <URL> (348)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
PD128907.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (349)
1541

>  <Formula> (349)
C14H20ClNO3

>  <MolWeight> (349)
285.7665

>  <Cat> (349)
S2168

>  <Name> (349)
PD128907 HCl

>  <Synonyms> (349)
PD128907

>  <Target> (349)
Dopamine Receptor

>  <Form> (349)
Hydrochloride

>  <CAS> (349)
112960-16-4

>  <URL> (349)
http://www.selleckchem.com/products/PD-128907.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (350)
1543

>  <Formula> (350)
C14H16ClF2N3S

>  <MolWeight> (350)
331.8117464

>  <Cat> (350)
S4926

>  <Name> (350)
(R)-Nepicastat HCl

>  <Synonyms> (350)
RS-25560-198 HCl

>  <Target> (350)
Hydroxylase

>  <Form> (350)
Hydrochloride

>  <CAS> (350)
195881-94-8

>  <URL> (350)
http://www.selleckchem.com/products/r-nepicastat-hcl.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (351)
1558

>  <Formula> (351)
C21H28Cl2N6O2

>  <MolWeight> (351)
467.39202

>  <Cat> (351)
S1096

>  <Name> (351)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (351)
N/A

>  <Target> (351)
HDAC

>  <Form> (351)
Dihydrochloride

>  <CAS> (351)
875320-31-3

>  <URL> (351)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
S1263.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (352)
1561

>  <Formula> (352)
C22H18Cl2N8

>  <MolWeight> (352)
465.33792

>  <Cat> (352)
S1263

>  <Name> (352)
CHIR-99021 (CT99021)

>  <Synonyms> (352)
N/A

>  <Target> (352)
GSK-3

>  <Form> (352)
Free Base

>  <CAS> (352)
252917-06-9

>  <URL> (352)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/08172013112D

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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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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
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 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> (353)
1562

>  <Formula> (353)
C21H20ClNO5

>  <MolWeight> (353)
401.8402

>  <Cat> (353)
S1230

>  <Name> (353)
Flavopiridol (Alvocidib)

>  <Synonyms> (353)
NSC 649890 HCl,HMR-1275

>  <Target> (353)
CDK

>  <Form> (353)
Free Base

>  <CAS> (353)
146426-40-6

>  <URL> (353)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (354)
1566

>  <Formula> (354)
C2H3Br3O

>  <MolWeight> (354)
282.75662

>  <Cat> (354)
S4508

>  <Name> (354)
2,2,2-Tribromoethanol

>  <Synonyms> (354)
TBE, Tribromoethanol

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <CAS> (354)
75-80-9

$$$$
6-Benzylaminopurine.cdx
csChFnd80/08172013112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (355)
1570

>  <Formula> (355)
C12H11N5

>  <MolWeight> (355)
225.24924

>  <Cat> (355)
S4511

>  <Name> (355)
6-Benzylaminopurine

>  <Synonyms> (355)
N/A

>  <Target> (355)
Others

>  <Form> (355)
Free Base

>  <CAS> (355)
1214-39-7

>  <URL> (355)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8965    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3199    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  6  0  0  0
 10 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (356)
1574

>  <Formula> (356)
C20H19NO4

>  <MolWeight> (356)
337.36916

>  <Cat> (356)
S2857

>  <Name> (356)
(-)-MK 801 maleate

>  <Synonyms> (356)
C13737

>  <Target> (356)
GluR

>  <Form> (356)
maleate

>  <CAS> (356)
121917-57-5

>  <URL> (356)
http://www.selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5364    5.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4341    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    5.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    7.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8965    6.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    8.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    3.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7448    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
 10 20  1  1  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (357)
1575

>  <Formula> (357)
C20H19NO4

>  <MolWeight> (357)
337.36916

>  <Cat> (357)
S2876

>  <Name> (357)
(+)-MK 801 maleate

>  <Synonyms> (357)
N/A

>  <Target> (357)
GluR

>  <Form> (357)
maleate

>  <CAS> (357)
77086-22-7

>  <URL> (357)
http://www.selleckchem.com/products/mk-801-maleate.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1586

>  <Formula> (358)
C8H8O4

>  <MolWeight> (358)
168.14672

>  <Cat> (358)
S4522

>  <Name> (358)
Dehydroacetic acid

>  <Synonyms> (358)
Biocide 470F, Methylacetopyronone

>  <Target> (358)
Antifection

>  <Form> (358)
Free Base

>  <CAS> (358)
520-45-6

>  <URL> (358)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bucetin.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1589

>  <Formula> (359)
C12H17NO3

>  <MolWeight> (359)
223.26828

>  <Cat> (359)
S4554

>  <Name> (359)
Bucetin

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <CAS> (359)
1083-57-4

>  <URL> (359)
http://www.selleckchem.com/products/bucetin.html

$$$$
Idramantone.cdx
csChFnd80/08172013112D

 12 14  0  0  0  0  0  0  0  0999 V2000
    1.3305    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    2.1348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0601    4.1540    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8689    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (360)
1600

>  <Formula> (360)
C10H14O2

>  <MolWeight> (360)
166.21696

>  <Cat> (360)
S4529

>  <Name> (360)
Idramantone

>  <Synonyms> (360)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (360)
Immunology & Inflammation related

>  <Form> (360)
Free Base

>  <CAS> (360)
20098-14-0

>  <URL> (360)
http://www.selleckchem.com/products/idramantone.html

$$$$
Carsalam.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (361)
1601

>  <Formula> (361)
C8H5NO3

>  <MolWeight> (361)
163.1302

>  <Cat> (361)
S4555

>  <Name> (361)
Carsalam

>  <Synonyms> (361)
Carbonylsalicylamide

>  <Target> (361)
Antifection

>  <Form> (361)
Free Base

>  <CAS> (361)
2037-95-8

>  <URL> (361)
http://www.selleckchem.com/products/carsalam.html

$$$$
S4587 Dithranol.cdx
csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (362)
1620

>  <Formula> (362)
C6H10N4

>  <MolWeight> (362)
138.1704

>  <Cat> (362)
S4587

>  <Name> (362)
Pentylenetetrazol

>  <Synonyms> (362)
	Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (362)
GABA Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
54-95-5

>  <URL> (362)
http://www.selleckchem.com/products/pentylenetetrazol.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1621

>  <Formula> (363)
C9H10ClNO2

>  <MolWeight> (363)
199.6342

>  <Cat> (363)
S4586

>  <Name> (363)
4-Chloro-DL-phenylalanine

>  <Synonyms> (363)
Fenclonine, PCPA, CP-10188

>  <Target> (363)
Hydroxylase

>  <Form> (363)
Free Base

>  <CAS> (363)
7424-00-2

>  <URL> (363)
http://www.selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    3.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    5.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    1.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1663

>  <Formula> (364)
C14H12O4

>  <MolWeight> (364)
244.24268

>  <Cat> (364)
S4607

>  <Name> (364)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Synonyms> (364)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (364)
Others

>  <Form> (364)
Free Base

>  <CAS> (364)
131-53-3

>  <URL> (364)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

$$$$
TH-302.cdx
csChFnd80/08172013112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1699

>  <Formula> (365)
C9H16Br2N5O4P

>  <MolWeight> (365)
449.036201

>  <Cat> (365)
S2757

>  <Name> (365)
TH-302

>  <Synonyms> (365)
N/A

>  <Target> (365)
P450

>  <Form> (365)
free base

>  <CAS> (365)
918633-87-1

>  <URL> (365)
http://www.selleckchem.com/products/th-302.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (366)
1703

>  <Formula> (366)
C10H7NO3

>  <MolWeight> (366)
189.16748

>  <Cat> (366)
S4719

>  <Name> (366)
Kynurenic acid

>  <Synonyms> (366)
Quinurenic acid|Kynurenate

>  <Target> (366)
Others

>  <Form> (366)
Free Base

>  <CAS> (366)
492-27-3

>  <URL> (366)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/08172013112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1704

>  <Formula> (367)
C17H14N2

>  <MolWeight> (367)
246.30646

>  <Cat> (367)
S4728

>  <Name> (367)
3,3'-Diindolylmethane

>  <Synonyms> (367)
DIM

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
24962

>  <URL> (367)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4715 Benzamide.cdx
csChFnd80/08172013112D

  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> (368)
1706

>  <Formula> (368)
C7H7NO

>  <MolWeight> (368)
121.13658

>  <Cat> (368)
S4715

>  <Name> (368)
Benzamide

>  <Synonyms> (368)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (368)
Others

>  <Form> (368)
Free Base

>  <CAS> (368)
55-21-0

>  <URL> (368)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/08172013112D

  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> (369)
1715

>  <Formula> (369)
C6H6N2O

>  <MolWeight> (369)
122.12464

>  <Cat> (369)
S4710

>  <Name> (369)
Picolinamide

>  <Synonyms> (369)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (369)
PARP

>  <Form> (369)
Free Base

>  <CAS> (369)
1452-77-3

>  <URL> (369)
http://www.selleckchem.com/products/picolinamide.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    3.6373    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
    4.0353    0.1664    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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1719

>  <Formula> (370)
C12H16ClN

>  <MolWeight> (370)
209.71514

>  <Cat> (370)
S4732

>  <Name> (370)
MPTP hydrochloride

>  <Synonyms> (370)
N/A

>  <Target> (370)
Dopamine Receptor

>  <Form> (370)
hydrochloride

>  <CAS> (370)
23007-85-4

>  <URL> (370)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$

csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2532    2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    3.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    3.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    2.3675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3826    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950    2.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952    3.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1703    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076    4.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0201    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4449    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6574    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8698    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0358    5.2183    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
  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 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
 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 20  1  0  0  0  0
 16 19  1  6  0  0  0
 13 12  1  1  0  0  0
  5 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (371)
1723

>  <Formula> (371)
C20H30N4O2

>  <MolWeight> (371)
358.4778

>  <Cat> (371)
S1024

>  <Name> (371)
LTI-291

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
1919820-28-2

>  <URL> (371)
http://www.selleck.cn/products/lti-291.html

$$$$
S4747 Jervine.cdx
csChFnd80/08172013112D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (372)
1726

>  <Formula> (372)
C27H39NO3

>  <MolWeight> (372)
425.60346

>  <Cat> (372)
S4747

>  <Name> (372)
Jervine

>  <Synonyms> (372)
11-Ketocyclopamine

>  <Target> (372)
Hedgehog/Smoothened

>  <Form> (372)
Free Base

>  <CAS> (372)
469-59-0

>  <URL> (372)
http://www.selleckchem.com/products/jervine.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  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
M  END
>  <Mol_ID> (373)
1728

>  <Formula> (373)
C14H12O4

>  <MolWeight> (373)
244.24268

>  <Cat> (373)
S4739

>  <Name> (373)
Oxyresveratrol

>  <Synonyms> (373)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (373)
Others

>  <Form> (373)
Free Base

>  <CAS> (373)
29700-22-9

>  <URL> (373)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (374)
1733

>  <Formula> (374)
C16H12O5

>  <MolWeight> (374)
284.26348

>  <Cat> (374)
S4743

>  <Name> (374)
Wogonin

>  <Synonyms> (374)
Vogonin

>  <Target> (374)
CDK

>  <Form> (374)
Free Base

>  <CAS> (374)
632-85-9

>  <URL> (374)
http://www.selleckchem.com/products/wogonin.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (375)
1753

>  <Formula> (375)
C7H5ClO3

>  <MolWeight> (375)
172.5658

>  <Cat> (375)
S3691

>  <Name> (375)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (375)
4-chloro salicylic acid

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
5106-98-9

>  <URL> (375)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  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
  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
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1755

>  <Formula> (376)
C8H7BrO2

>  <MolWeight> (376)
215.04398

>  <Cat> (376)
S3696

>  <Name> (376)
PTP Inhibitor I

>  <Synonyms> (376)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (376)
protein tyrosine phosphatase

>  <Form> (376)
free base

>  <CAS> (376)
2491-38-5

>  <URL> (376)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3687 Urea.cdx
csChFnd80/08172013112D

  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> (377)
1760

>  <Formula> (377)
CH4N2O

>  <MolWeight> (377)
60.05526

>  <Cat> (377)
S3687

>  <Name> (377)
Urea

>  <Synonyms> (377)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
57-13-6

>  <URL> (377)
http://www.selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    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
M  END
>  <Mol_ID> (378)
1761

>  <Formula> (378)
C4H7NO2

>  <MolWeight> (378)
101.10388

>  <Cat> (378)
S3699

>  <Name> (378)
2,3-Butanedione-2-monoxime

>  <Synonyms> (378)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (378)
skeletal muscle myosin-II

>  <Form> (378)
free base

>  <CAS> (378)
57-71-6

>  <URL> (378)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (379)
1762

>  <Formula> (379)
C15H10O3

>  <MolWeight> (379)
238.2381

>  <Cat> (379)
S3634

>  <Name> (379)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (379)
N/A

>  <Target> (379)
GABAA receptors

>  <Form> (379)
free base

>  <CAS> (379)
6665-83-4

>  <URL> (379)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/08172013112D

 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
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 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
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  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
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  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> (380)
1764

>  <Formula> (380)
C30H52O4

>  <MolWeight> (380)
476.73148

>  <Cat> (380)
S3617

>  <Name> (380)
(20S)-Protopanaxatriol

>  <Synonyms> (380)
g-PPT, 20(S)-APPT

>  <Target> (380)
GR,ER

>  <Form> (380)
free base

>  <CAS> (380)
34080-08-5

>  <URL> (380)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/08172013112D

 12 12  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
    1.2124    3.5000    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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  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 Cl  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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1765

>  <Formula> (381)
C3Cl3N3O3

>  <MolWeight> (381)
232.4094

>  <Cat> (381)
S3632

>  <Name> (381)
Trichloroisocyanuric acid

>  <Synonyms> (381)
N/A

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
87-90-1

>  <URL> (381)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1766

>  <Formula> (382)
C5H12N2S2

>  <MolWeight> (382)
164.29218

>  <Cat> (382)
S3633

>  <Name> (382)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (382)
APDC, PDTC

>  <Target> (382)
NF-¦ÊB

>  <Form> (382)
ammonium salt

>  <CAS> (382)
5108-96-3

>  <URL> (382)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3613 Scoparone.cdx
csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (383)
1769

>  <Formula> (383)
C11H10O4

>  <MolWeight> (383)
206.1947

>  <Cat> (383)
S3613

>  <Name> (383)
Scoparone

>  <Synonyms> (383)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <CAS> (383)
120-08-1

>  <URL> (383)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (384)
1771

>  <Formula> (384)
C9H10O5

>  <MolWeight> (384)
198.1727

>  <Cat> (384)
S3629

>  <Name> (384)
Syringic acid

>  <Synonyms> (384)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
530-57-4

>  <URL> (384)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1772

>  <Formula> (385)
C9H10O4

>  <MolWeight> (385)
182.1733

>  <Cat> (385)
S3630

>  <Name> (385)
Methyl Vanillate

>  <Synonyms> (385)
N/A

>  <Target> (385)
Wnt/¦Â-Catenin

>  <Form> (385)
free base

>  <CAS> (385)
3943-74-6

>  <URL> (385)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1773

>  <Formula> (386)
C10H13N5O3

>  <MolWeight> (386)
251.24192

>  <Cat> (386)
S3610

>  <Name> (386)
Cordycepin

>  <Synonyms> (386)
N/A

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
73-03-0

>  <URL> (386)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (387)
1775

>  <Formula> (387)
C7H5NO4

>  <MolWeight> (387)
167.1189

>  <Cat> (387)
S3624

>  <Name> (387)
Quinolinic acid

>  <Synonyms> (387)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (387)
NMDAR

>  <Form> (387)
free base

>  <CAS> (387)
89-00-9

>  <URL> (387)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1777

>  <Formula> (388)
C7H6O3

>  <MolWeight> (388)
138.12074

>  <Cat> (388)
S3626

>  <Name> (388)
Sesamol

>  <Synonyms> (388)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (388)
Others

>  <Form> (388)
free base

>  <CAS> (388)
533-31-3

>  <URL> (388)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    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  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
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1778

>  <Formula> (389)
C10H12N2

>  <MolWeight> (389)
160.21568

>  <Cat> (389)
S3627

>  <Name> (389)
Tryptamine

>  <Synonyms> (389)
N/A

>  <Target> (389)
5-HT receptor

>  <Form> (389)
free base

>  <CAS> (389)
61-54-1

>  <URL> (389)
http://www.selleckchem.com/products/tryptamine.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/08172013112D

  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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1780

>  <Formula> (390)
C5H8N2O2

>  <MolWeight> (390)
128.12922

>  <Cat> (390)
S3702

>  <Name> (390)
Dihydrothymine

>  <Synonyms> (390)
N/A

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
696-04-8

>  <URL> (390)
http://www.selleckchem.com/products/dihydrothymine.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (391)
1786

>  <Formula> (391)
C9H9N3O2

>  <MolWeight> (391)
191.18666

>  <Cat> (391)
S3676

>  <Name> (391)
Carbendazim

>  <Synonyms> (391)
Mercarzole, Carbendazole

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <CAS> (391)
10605-21-7

>  <URL> (391)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1788

>  <Formula> (392)
C11H8O3

>  <MolWeight> (392)
188.17942

>  <Cat> (392)
S3661

>  <Name> (392)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (392)
N/A

>  <Target> (392)
PKC

>  <Form> (392)
free base

>  <CAS> (392)
2348-82-5

>  <URL> (392)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1789

>  <Formula> (393)
C3H5NO4

>  <MolWeight> (393)
119.0761

>  <Cat> (393)
S3652

>  <Name> (393)
3-Nitropropionic acid

>  <Synonyms> (393)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (393)
mitochondrial respiratory Complex II succin

>  <Form> (393)
free base

>  <CAS> (393)
504-88-1

>  <URL> (393)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (394)
1794

>  <Formula> (394)
C14H18O4

>  <MolWeight> (394)
250.29032

>  <Cat> (394)
S3665

>  <Name> (394)
Trolox

>  <Synonyms> (394)
N/A

>  <Target> (394)
Vitamin

>  <Form> (394)
free base

>  <CAS> (394)
53188-07-1

>  <URL> (394)
http://www.selleckchem.com/products/trolox.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1796

>  <Formula> (395)
C15H18ClN3O

>  <MolWeight> (395)
291.77592

>  <Cat> (395)
S3660

>  <Name> (395)
Uniconazole

>  <Synonyms> (395)
S 3307D, XE 1019D

>  <Target> (395)
cytochrome P450 707As

>  <Form> (395)
free base

>  <CAS> (395)
83657-22-1

>  <URL> (395)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1798

>  <Formula> (396)
C5H4N4O2

>  <MolWeight> (396)
152.11086

>  <Cat> (396)
S3693

>  <Name> (396)
2,6-Dihydroxypurine

>  <Synonyms> (396)
xanthine, Isoxanthine

>  <Target> (396)
Others

>  <Form> (396)
free base

>  <CAS> (396)
69-89-6

>  <URL> (396)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1799

>  <Formula> (397)
C4H6N4O

>  <MolWeight> (397)
126.11664

>  <Cat> (397)
S3688

>  <Name> (397)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (397)
DAHP

>  <Target> (397)
GTP cyclohydrolase I

>  <Form> (397)
free base

>  <CAS> (397)
20610

>  <URL> (397)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/08172013112D

 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
    9.8869    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  4 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
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 12 17  2  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
 19 23  1  0  0  0  0
 24 25  3  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1805

>  <Formula> (398)
C19H16N2O2S2

>  <MolWeight> (398)
368.47254

>  <Cat> (398)
S3725

>  <Name> (398)
ELR-510444

>  <Synonyms> (398)
N/A

>  <Target> (398)
microtubule

>  <Form> (398)
free base

>  <CAS> (398)
1233948-35-0

>  <URL> (398)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (399)
1816

>  <Formula> (399)
C4H6N4O

>  <MolWeight> (399)
126.11664

>  <Cat> (399)
S3651

>  <Name> (399)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (399)
N/A

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
360-97-4

>  <URL> (399)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/08172013112D

 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
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (400)
1821

>  <Formula> (400)
C12H11N5O

>  <MolWeight> (400)
241.24864

>  <Cat> (400)
S3658

>  <Name> (400)
O6-Benzylguanine

>  <Synonyms> (400)
O6-BG

>  <Target> (400)
O6-alkylguanine DNA alkyltransferase

>  <Form> (400)
free base

>  <CAS> (400)
19916-73-5

>  <URL> (400)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/08172013112D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1825

>  <Formula> (401)
C4H14Cl2N2S2

>  <MolWeight> (401)
225.20336

>  <Cat> (401)
S3695

>  <Name> (401)
Cystamine dihydrochloride

>  <Synonyms> (401)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (401)
Antifection

>  <Form> (401)
dihydrochloride

>  <CAS> (401)
56-17-7

>  <URL> (401)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  END
>  <Mol_ID> (402)
1827

>  <Formula> (402)
C4H6O4

>  <MolWeight> (402)
118.08804

>  <Cat> (402)
S3683

>  <Name> (402)
Methylmalonate

>  <Synonyms> (402)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (402)
Others

>  <Form> (402)
free base

>  <CAS> (402)
516-05-2

>  <URL> (402)
http://www.selleckchem.com/products/methylmalonate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/08172013112D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (403)
1829

>  <Formula> (403)
C7H22Cl3N3

>  <MolWeight> (403)
254.62868

>  <Cat> (403)
S3653

>  <Name> (403)
Spermidine trihydrochloride

>  <Synonyms> (403)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (403)
NMDAR,Autophagy

>  <Form> (403)
trihydrochloride

>  <CAS> (403)
334-50-9

>  <URL> (403)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/08172013112D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4398    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    1.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (404)
1842

>  <Formula> (404)
C10H15NO5S

>  <MolWeight> (404)
261.2948

>  <Cat> (404)
S3682

>  <Name> (404)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (404)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (404)
voltage-dependent Na+-channels

>  <Form> (404)
methanesulfonate

>  <CAS> (404)
886-86-2

>  <URL> (404)
http://www.selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3709 Furagin.cdx
csChFnd80/08172013112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1847

>  <Formula> (405)
C10H8N4O5

>  <MolWeight> (405)
264.19432

>  <Cat> (405)
S3709

>  <Name> (405)
Furagin

>  <Synonyms> (405)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (405)
Antifection

>  <Form> (405)
free base

>  <CAS> (405)
1672-88-4

>  <URL> (405)
http://www.selleckchem.com/products/furagin.html

$$$$
S3679 Flavanone.cdx
csChFnd80/08172013112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1854

>  <Formula> (406)
C15H12O2

>  <MolWeight> (406)
224.25458

>  <Cat> (406)
S3679

>  <Name> (406)
Flavanone

>  <Synonyms> (406)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <CAS> (406)
487-26-3

>  <URL> (406)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/08172013112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    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
  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
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1855

>  <Formula> (407)
C16H17ClN2O4S

>  <MolWeight> (407)
368.83518

>  <Cat> (407)
S3680

>  <Name> (407)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (407)
N/A

>  <Target> (407)
NLRP3 inflammasome

>  <Form> (407)
free base

>  <CAS> (407)
16673-34-0

>  <URL> (407)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (408)
1857

>  <Formula> (408)
C14H22O2

>  <MolWeight> (408)
222.32328

>  <Cat> (408)
S3628

>  <Name> (408)
BHQ

>  <Synonyms> (408)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (408)
SERCA

>  <Form> (408)
free base

>  <CAS> (408)
88-58-4

>  <URL> (408)
http://www.selleckchem.com/products/bhq.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1870

>  <Formula> (409)
C9H9BrO2

>  <MolWeight> (409)
229.07056

>  <Cat> (409)
S3678

>  <Name> (409)
PTP Inhibitor II

>  <Synonyms> (409)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (409)
PTP

>  <Form> (409)
free base

>  <CAS> (409)
2632-13-5

>  <URL> (409)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    4.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    4.9065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1873

>  <Formula> (410)
C6H6N2S

>  <MolWeight> (410)
138.19024

>  <Cat> (410)
S3686

>  <Name> (410)
Thioisonicotinamide

>  <Synonyms> (410)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (410)
Others

>  <Form> (410)
free base

>  <CAS> (410)
2196-13-6

>  <URL> (410)
http://www.selleckchem.com/products/thioisonicotinamide.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    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
   14.5492    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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1876

>  <Formula> (411)
C19H16O4

>  <MolWeight> (411)
308.32794

>  <Cat> (411)
S3938

>  <Name> (411)
Bisdemethoxycurcumin

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
33171-05-0

>  <URL> (411)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2831    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   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
    9.7079    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    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  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1877

>  <Formula> (412)
C15H14O3

>  <MolWeight> (412)
242.26986

>  <Cat> (412)
S3939

>  <Name> (412)
4'-Methoxyresveratrol

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
33626-08-3

>  <URL> (412)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/08172013112D

 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
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (413)
1878

>  <Formula> (413)
C16H16O4

>  <MolWeight> (413)
272.29584

>  <Cat> (413)
S3940

>  <Name> (413)
3'-Hydroxypterostilbene

>  <Synonyms> (413)
3'-HPT

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
475231-21-1

>  <URL> (413)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 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> (414)
1879

>  <Formula> (414)
C15H12O4

>  <MolWeight> (414)
256.25338

>  <Cat> (414)
S3941

>  <Name> (414)
Pinocembrin

>  <Synonyms> (414)
Pinocembrin

>  <Target> (414)
Antifection

>  <Form> (414)
free base

>  <CAS> (414)
480-39-7

>  <URL> (414)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (415)
1880

>  <Formula> (415)
C16H14O4

>  <MolWeight> (415)
270.27996

>  <Cat> (415)
S3867

>  <Name> (415)
Cardamoni

>  <Synonyms> (415)
Alpinetin chalcone, cardamomin

>  <Target> (415)
NF-¦ÊB,Calcium Channel

>  <Form> (415)
free base

>  <CAS> (415)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/08172013112D

 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
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (416)
1881

>  <Formula> (416)
C11H12O5

>  <MolWeight> (416)
224.20998

>  <Cat> (416)
S3981

>  <Name> (416)
Sinapinic Acid

>  <Synonyms> (416)
Sinapic acid

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
530-59-6

>  <URL> (416)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1885

>  <Formula> (417)
C8H12N2

>  <MolWeight> (417)
136.19428

>  <Cat> (417)
S3956

>  <Name> (417)
Tetramethylpyrazine

>  <Synonyms> (417)
ligustrazine

>  <Target> (417)
PDE

>  <Form> (417)
free base

>  <CAS> (417)
1124-11-4

>  <URL> (417)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/08172013112D

 21 22  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 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  3  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1886

>  <Formula> (418)
C16H18ClNO3

>  <MolWeight> (418)
307.77202

>  <Cat> (418)
S3960

>  <Name> (418)
Higenamine hydrochloride

>  <Synonyms> (418)
Higenamine hydrochloride

>  <Target> (418)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (418)
hydrochloride

>  <CAS> (418)
11041-94-4

>  <URL> (418)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3961 Homoveratrumic acid.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.1884    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
    6.0367    4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (419)
1887

>  <Formula> (419)
C10H12O4

>  <MolWeight> (419)
196.19988

>  <Cat> (419)
S3961

>  <Name> (419)
Homoveratrumic acid

>  <Synonyms> (419)
Homoveratrumic acid

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <CAS> (419)
93-40-3

>  <URL> (419)
http://www.selleckchem.com/products/homoveratrumic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (420)
1888

>  <Formula> (420)
C6H13NO4

>  <MolWeight> (420)
163.17172

>  <Cat> (420)
S3839

>  <Name> (420)
1-Deoxynojirimycin

>  <Synonyms> (420)
duvoglustat, moranolin

>  <Target> (420)
¦Á-glucosidase

>  <Form> (420)
free base

>  <CAS> (420)
19130-96-2

>  <URL> (420)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1892

>  <Formula> (421)
C19H20O5

>  <MolWeight> (421)
328.3591

>  <Cat> (421)
S3819

>  <Name> (421)
Decursinol angelate

>  <Synonyms> (421)
N/A

>  <Target> (421)
PKC

>  <Form> (421)
free base

>  <CAS> (421)
130848-06-5

>  <URL> (421)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/08172013112D

 24 27  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 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
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608    6.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    6.8484    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987    0.6720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1893

>  <Formula> (422)
C19H16ClN3O

>  <MolWeight> (422)
337.80284

>  <Cat> (422)
S3820

>  <Name> (422)
Dehydroevodiamine hydrochloride

>  <Synonyms> (422)
N/A

>  <Target> (422)
AChE

>  <Form> (422)
hydrochloride

>  <CAS> (422)
111664-82-5

>  <URL> (422)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/08172013112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  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  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  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  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1895

>  <Formula> (423)
C24H32O7

>  <MolWeight> (423)
432.50668

>  <Cat> (423)
S3823

>  <Name> (423)
Schizandrol A

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
7432-28-2

>  <URL> (423)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/08172013112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1897

>  <Formula> (424)
C22H22O10

>  <MolWeight> (424)
446.40408

>  <Cat> (424)
S3825

>  <Name> (424)
Glycitin

>  <Synonyms> (424)
Glycitein-7-¦Â-O-glucoside

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
40246-10-4

>  <URL> (424)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1898

>  <Formula> (425)
C8H10O3

>  <MolWeight> (425)
154.1632

>  <Cat> (425)
S3826

>  <Name> (425)
Hydroxytyrosol

>  <Synonyms> (425)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
10597-60-1

>  <URL> (425)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1899

>  <Formula> (426)
C10H18O3

>  <MolWeight> (426)
186.24812

>  <Cat> (426)
S3827

>  <Name> (426)
Royal jelly acid

>  <Synonyms> (426)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
14113-05-4

>  <URL> (426)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  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  2  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
    6.0621    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
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
   10.9119    4.2000    0.0000 C   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
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (427)
1900

>  <Formula> (427)
C13H18O7

>  <MolWeight> (427)
286.27782

>  <Cat> (427)
S3828

>  <Name> (427)
Orcinol glucoside

>  <Synonyms> (427)
Sakakin

>  <Target> (427)
Others

>  <Form> (427)
free base

>  <CAS> (427)
21082-33-7

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

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (428)
1901

>  <Formula> (428)
C15H20O2

>  <MolWeight> (428)
232.3181

>  <Cat> (428)
S3829

>  <Name> (428)
Isoalantolactone

>  <Synonyms> (428)
N/A

>  <Target> (428)
Others

>  <CAS> (428)
470-17-7

>  <URL> (428)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/08172013112D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    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
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (429)
1905

>  <Formula> (429)
C17H26O4

>  <MolWeight> (429)
294.38594

>  <Cat> (429)
S3836

>  <Name> (429)
6-Gingerol

>  <Synonyms> (429)
CI-1011

>  <Target> (429)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (429)
free base

>  <CAS> (429)
23513-14-6

>  <URL> (429)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1906

>  <Formula> (430)
C20H28O4

>  <MolWeight> (430)
332.43392

>  <Cat> (430)
S3838

>  <Name> (430)
Carnosic acid

>  <Synonyms> (430)
salvin

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
639426

>  <URL> (430)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1908

>  <Formula> (431)
C17H24O9

>  <MolWeight> (431)
372.36706

>  <Cat> (431)
S3841

>  <Name> (431)
Eleutheroside B

>  <Synonyms> (431)
syringin, Syringoside, Lilacin

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <CAS> (431)
118-34-3

>  <URL> (431)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1911

>  <Formula> (432)
C11H16O2

>  <MolWeight> (432)
180.24354

>  <Cat> (432)
S3962

>  <Name> (432)
Dihydroactinidiolide

>  <Synonyms> (432)
N/A

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
17092-92-1

>  <URL> (432)
http://www.selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
1915

>  <Formula> (433)
C7H13NO2

>  <MolWeight> (433)
143.18362

>  <Cat> (433)
S3771

>  <Name> (433)
Stachydrine

>  <Synonyms> (433)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (433)
Others

>  <Form> (433)
inner salt

>  <CAS> (433)
471-87-4

>  <URL> (433)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/08172013112D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (434)
1920

>  <Formula> (434)
C8H8O4

>  <MolWeight> (434)
168.14672

>  <Cat> (434)
S3759

>  <Name> (434)
Norcantharidin

>  <Synonyms> (434)
Endothall anhydride

>  <Target> (434)
c-Met,EGFR

>  <Form> (434)
free base

>  <CAS> (434)
29745-04-8

>  <URL> (434)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  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  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1923

>  <Formula> (435)
C7H14ClNO2

>  <MolWeight> (435)
179.64456

>  <Cat> (435)
S3760

>  <Name> (435)
Stachydrine hydrochloride

>  <Synonyms> (435)
N/A

>  <Target> (435)
Others

>  <Form> (435)
chloride

>  <CAS> (435)
4136-37-2

>  <URL> (435)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1924

>  <Formula> (436)
C10H10O4

>  <MolWeight> (436)
194.184

>  <Cat> (436)
S3764

>  <Name> (436)
Isoferulic Acid

>  <Synonyms> (436)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
537-73-5

>  <URL> (436)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (437)
1925

>  <Formula> (437)
C16H20O9

>  <MolWeight> (437)
356.3246

>  <Cat> (437)
S3777

>  <Name> (437)
Gentiopicroside

>  <Synonyms> (437)
Gentiopicrin

>  <Target> (437)
CYP2A6,CYP2E1

>  <Form> (437)
free base

>  <CAS> (437)
20831-76-9

>  <URL> (437)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08172013112D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  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  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1928

>  <Formula> (438)
C26H30O7

>  <MolWeight> (438)
454.5122

>  <Cat> (438)
S3784

>  <Name> (438)
Obacunone

>  <Synonyms> (438)
N/A

>  <Target> (438)
Nrf2,Aromatase

>  <Form> (438)
free base

>  <CAS> (438)
751-03-1

>  <URL> (438)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/08172013112D

 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
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
 18 21  1  0  0  0  0
 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> (439)
1929

>  <Formula> (439)
C20H20O4

>  <MolWeight> (439)
324.3704

>  <Cat> (439)
S3786

>  <Name> (439)
Glabridin

>  <Synonyms> (439)
Q-100692, KB-289522, LS-176045

>  <Target> (439)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (439)
free base

>  <CAS> (439)
59870-68-7

>  <URL> (439)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/08172013112D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7022    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  6  0  0  0
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  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  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 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1930

>  <Formula> (440)
C24H28O11

>  <MolWeight> (440)
492.47252

>  <Cat> (440)
S3787

>  <Name> (440)
Picroside I

>  <Synonyms> (440)
6'-Cinnamoylcatalpol

>  <Target> (440)
Antifection

>  <Form> (440)
free base

>  <CAS> (440)
27409-30-9

>  <URL> (440)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3911 Veratramine.cdx
csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (441)
1932

>  <Formula> (441)
C27H39NO2

>  <MolWeight> (441)
409.60406

>  <Cat> (441)
S3911

>  <Name> (441)
Veratramine

>  <Synonyms> (441)
NSC 17821, NSC 23880

>  <Target> (441)
Sodium Channel

>  <Form> (441)
free base

>  <CAS> (441)
60-70-8

>  <URL> (441)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/08172013112D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1933

>  <Formula> (442)
C18H21NO4

>  <MolWeight> (442)
315.36364

>  <Cat> (442)
S3912

>  <Name> (442)
Cephalotaxine

>  <Synonyms> (442)
N/A

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
24316-19-6

>  <URL> (442)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 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
   13.3368    5.6000    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 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  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
M  END
>  <Mol_ID> (443)
1934

>  <Formula> (443)
C17H14O5

>  <MolWeight> (443)
298.29006

>  <Cat> (443)
S3918

>  <Name> (443)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (443)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (443)
Others

>  <Form> (443)
free base

>  <CAS> (443)
5128-44-9

>  <URL> (443)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    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
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1935

>  <Formula> (444)
C15H12O4

>  <MolWeight> (444)
256.25338

>  <Cat> (444)
S3929

>  <Name> (444)
Liquiritigenin

>  <Synonyms> (444)
4',7-Dihydroxyflavanone

>  <Target> (444)
ER¦Â,VEGF

>  <Form> (444)
free base

>  <CAS> (444)
578-86-9

>  <URL> (444)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    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
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1941

>  <Formula> (445)
C10H12N4O4

>  <MolWeight> (445)
252.22668

>  <Cat> (445)
S3757

>  <Name> (445)
2'-Deoxyinosine

>  <Synonyms> (445)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
890-38-0

>  <URL> (445)
http://www.selleckchem.com/products/2-deoxyinosine.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/08172013112D

 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
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1944

>  <Formula> (446)
C18H16O7

>  <MolWeight> (446)
344.31544

>  <Cat> (446)
S3846

>  <Name> (446)
Eupatilin

>  <Synonyms> (446)
NSC 122413

>  <Target> (446)
Others

>  <Form> (446)
free base

>  <CAS> (446)
22368-21-4

>  <URL> (446)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (447)
1945

>  <Formula> (447)
C10H12O4

>  <MolWeight> (447)
196.19988

>  <Cat> (447)
S3848

>  <Name> (447)
Hydroxytyrosol Acetate

>  <Synonyms> (447)
HTy-Ac

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
69039-02-7

>  <URL> (447)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/08172013112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (448)
1946

>  <Formula> (448)
C19H22O6

>  <MolWeight> (448)
346.37438

>  <Cat> (448)
S4766

>  <Name> (448)
Gibberellic acid

>  <Synonyms> (448)
Gibberellin, Gibberellin A3, GA3

>  <Target> (448)
Others

>  <Form> (448)
free base

>  <CAS> (448)
28281

>  <URL> (448)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (449)
1948

>  <Formula> (449)
C9H10O4

>  <MolWeight> (449)
182.1733

>  <Cat> (449)
S3947

>  <Name> (449)
Hydroumbellic acid

>  <Synonyms> (449)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
5631-68-5

>  <URL> (449)
http://www.selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (450)
1953

>  <Formula> (450)
C16H23NO6

>  <MolWeight> (450)
325.35692

>  <Cat> (450)
S3812

>  <Name> (450)
Monocrotaline

>  <Synonyms> (450)
Crotaline

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
315-22-0

>  <URL> (450)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    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
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (451)
1955

>  <Formula> (451)
C7H12O6

>  <MolWeight> (451)
192.16658

>  <Cat> (451)
S3886

>  <Name> (451)
Quinic acid

>  <Synonyms> (451)
Chinic acid, Kinic acid

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <CAS> (451)
77-95-2

>  <URL> (451)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (452)
1957

>  <Formula> (452)
C17H18O3

>  <MolWeight> (452)
270.32302

>  <Cat> (452)
S3888

>  <Name> (452)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (452)
MR-3

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
22255-22-7

>  <URL> (452)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3890 Leonurine.cdx
csChFnd80/08172013112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1959

>  <Formula> (453)
C14H21N3O5

>  <MolWeight> (453)
311.33364

>  <Cat> (453)
S3890

>  <Name> (453)
Leonurine

>  <Synonyms> (453)
N/A

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
24697-74-3

>  <URL> (453)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (454)
1961

>  <Formula> (454)
C10H10O3

>  <MolWeight> (454)
178.1846

>  <Cat> (454)
S3873

>  <Name> (454)
Methyl 4-hydroxycinnamate

>  <Synonyms> (454)
OMpCA

>  <Target> (454)
Others

>  <Form> (454)
free base

>  <CAS> (454)
19367-38-5

>  <URL> (454)
http://www.selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1962

>  <Formula> (455)
C15H22O2

>  <MolWeight> (455)
234.33398

>  <Cat> (455)
S3874

>  <Name> (455)
Curcumenol

>  <Synonyms> (455)
N/A

>  <Target> (455)
NF-¦ÊB

>  <Form> (455)
free base

>  <CAS> (455)
19431-84-6

>  <URL> (455)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    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  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 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> (456)
1963

>  <Formula> (456)
C16H14O4

>  <MolWeight> (456)
270.27996

>  <Cat> (456)
S3875

>  <Name> (456)
Alpinetin

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
36052-37-6

>  <URL> (456)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    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 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 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
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1964

>  <Formula> (457)
C18H16O7

>  <MolWeight> (457)
344.31544

>  <Cat> (457)
S3877

>  <Name> (457)
Lysionotin

>  <Synonyms> (457)
N/A

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
152743-19-6

>  <URL> (457)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1965

>  <Formula> (458)
C21H22O4

>  <MolWeight> (458)
338.39698

>  <Cat> (458)
S3878

>  <Name> (458)
Bavachinin

>  <Synonyms> (458)
7-O-Methylbavachin

>  <Target> (458)
PPAR

>  <Form> (458)
free base

>  <CAS> (458)
19879-30-2

>  <URL> (458)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/08172013112D

 25 28  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
    8.4871    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
    8.4871    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
    8.4871    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    8.4000    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
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 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
 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> (459)
1968

>  <Formula> (459)
C20H20NO4+

>  <MolWeight> (459)
338.3771

>  <Cat> (459)
S3884

>  <Name> (459)
Jatrorrhizine

>  <Synonyms> (459)
neprotin, Yatrorizine

>  <Target> (459)
AChE

>  <Form> (459)
free base

>  <CAS> (459)
3621-38-3

>  <URL> (459)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/08172013112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1969

>  <Formula> (460)
C16H18ClNO4

>  <MolWeight> (460)
323.77142

>  <Cat> (460)
S3800

>  <Name> (460)
Lycorine hydrochloride

>  <Synonyms> (460)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (460)
HCV proteases

>  <Form> (460)
hydrochloride

>  <CAS> (460)
2188-68-3

>  <URL> (460)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (461)
1971

>  <Formula> (461)
C5H8O2

>  <MolWeight> (461)
100.11582

>  <Cat> (461)
S3803

>  <Synonyms> (461)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
565-63-9

>  <URL> (461)
http://www.selleckchem.com/products/angelic-acid.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (462)
1981

>  <Formula> (462)
C15H26O

>  <MolWeight> (462)
222.36634

>  <Cat> (462)
S3778

>  <Name> (462)
Patchouli alcohol

>  <Synonyms> (462)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (462)
Immunology & Inflammation related

>  <Form> (462)
free base

>  <CAS> (462)
5986-55-0

>  <URL> (462)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (463)
1983

>  <Formula> (463)
C5H8O2

>  <MolWeight> (463)
100.11582

>  <Cat> (463)
S3789

>  <Name> (463)
Tiglic acid

>  <Synonyms> (463)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
80-59-1

>  <URL> (463)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1984

>  <Formula> (464)
C8H8O5

>  <MolWeight> (464)
184.14612

>  <Cat> (464)
S3790

>  <Name> (464)
Methyl gallate

>  <Synonyms> (464)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (464)
Immunology & Inflammation related

>  <Form> (464)
free base

>  <CAS> (464)
99-24-1

>  <URL> (464)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (465)
1987

>  <Formula> (465)
C9H10O3

>  <MolWeight> (465)
166.1739

>  <Cat> (465)
S3795

>  <Name> (465)
Phloretic acid

>  <Synonyms> (465)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <CAS> (465)
501-97-3

>  <URL> (465)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1989

>  <Formula> (466)
C13H16O7

>  <MolWeight> (466)
284.26194

>  <Cat> (466)
S3797

>  <Name> (466)
Helicide

>  <Synonyms> (466)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <CAS> (466)
80154-34-3

>  <URL> (466)
http://www.selleckchem.com/products/helicide.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1990

>  <Formula> (467)
C7H6O4

>  <MolWeight> (467)
154.12014

>  <Cat> (467)
S3799

>  <Name> (467)
Gentisic acid

>  <Synonyms> (467)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (467)
Immunology & Inflammation related

>  <Form> (467)
free base

>  <CAS> (467)
490-79-9

>  <URL> (467)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$

csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0461    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4387    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    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
    3.4080    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    5.7252    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  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  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  5  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  2 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 18  1  6  0  0  0
  1 19  1  1  0  0  0
  6 20  1  1  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (468)
1991

>  <Formula> (468)
C20H30O5

>  <MolWeight> (468)
350.4492

>  <Cat> (468)
S3920

>  <Name> (468)
7¦Â-Hydroxylathyrol

>  <Synonyms> (468)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (468)
Others

>  <Form> (468)
free base

>  <CAS> (468)
34208-98-5

>  <URL> (468)
http://www.selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (469)
2001

>  <Formula> (469)
C10H8O2

>  <MolWeight> (469)
160.16932

>  <Cat> (469)
S4802

>  <Name> (469)
6-Methylcoumarin

>  <Synonyms> (469)
Toncarine

>  <Target> (469)
Others

>  <Form> (469)
free base

>  <CAS> (469)
92-48-8

>  <URL> (469)
http://www.selleckchem.com/products/6-methylcoumarin.html

$$$$
LY2109761.cdx
csChFnd80/08172013112D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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  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 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (470)
2002

>  <Formula> (470)
C26H27N5O2

>  <MolWeight> (470)
441.52488

>  <Cat> (470)
S2704

>  <Name> (470)
LY2109761

>  <Synonyms> (470)
N/A

>  <Target> (470)
TGF-beta/Smad

>  <Form> (470)
Free Base

>  <CAS> (470)
700874-71-1 

>  <URL> (470)
http://www.selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/08172013112D

 31 35  0  0  0  0  0  0  0  0999 V2000
    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
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M  END
>  <Mol_ID> (471)
2003

>  <Formula> (471)
C23H17FN6O

>  <MolWeight> (471)
412.4190832

>  <Cat> (471)
S2788

>  <Name> (471)
Capmatinib (INCB28060)

>  <Synonyms> (471)
N/A

>  <Target> (471)
c-Met 

>  <Form> (471)
Free Base

>  <CAS> (471)
1029712-80-8

>  <URL> (471)
http://www.selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/08172013112D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (472)
2005

>  <Formula> (472)
C15H24N2

>  <MolWeight> (472)
232.36446

>  <Cat> (472)
S2420

>  <Name> (472)
Aloperine

>  <Synonyms> (472)
N/A 

>  <Target> (472)
Others

>  <Form> (472)
Free Base

>  <CAS> (472)
56293-29-9

>  <URL> (472)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (473)
2006

>  <Formula> (473)
C17H12N4

>  <MolWeight> (473)
272.30398

>  <Cat> (473)
S2805

>  <Name> (473)
LY364947

>  <Synonyms> (473)
N/A

>  <Target> (473)
TGF-beta/Smad

>  <Form> (473)
Free Base

>  <CAS> (473)
396129-53-6

>  <URL> (473)
http://www.selleckchem.com/products/ly364947.html

$$$$
TG 100713.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (474)
2013

>  <Formula> (474)
C12H10N6O

>  <MolWeight> (474)
254.2474

>  <Cat> (474)
S2870

>  <Name> (474)
TG 100713

>  <Synonyms> (474)
N/A

>  <Target> (474)
PI3K

>  <Form> (474)
Free Base

>  <CAS> (474)
925705-73-3

>  <URL> (474)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (475)
2016

>  <Formula> (475)
C18H17ClN2O3S

>  <MolWeight> (475)
376.85718

>  <Cat> (475)
S7096

>  <Name> (475)
KY02111

>  <Synonyms> (475)
N/A

>  <Target> (475)
Wnt/beta-catenin

>  <Form> (475)
Free Base

>  <CAS> (475)
1118807-13-8

>  <URL> (475)
https://www.selleckchem.com/products/ky02111.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/08172013112D

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HDAC

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Free Base

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287383-59-9

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https://www.selleckchem.com/products/scriptaid.html

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Src

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Free Base

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172889-27-9

>  <URL> (477)
https://www.selleckchem.com/products/pp2.html

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C17H13BrN4O

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PD168393

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N/A

>  <Target> (478)
EGFR

>  <Form> (478)
Free Base

>  <CAS> (478)
194423-15-9

>  <URL> (478)
https://www.selleckchem.com/products/pd168393.html

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>  <Formula> (479)
C18H13Cl2N3O3S

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VU 0364439

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GluR

>  <Form> (479)
Free Base

>  <CAS> (479)
1246086-78-1

>  <URL> (479)
https://www.selleckchem.com/products/vu-0364439.html

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PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (480)
N/A

>  <Target> (480)
Syk

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>  <CAS> (480)
1370261-97-4,1370261-96-3(free base)

>  <URL> (480)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

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130370-60-4

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https://www.selleckchem.com/products/bb-94.html

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142880-36-2

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CDK

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220036-08-8

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http://www.selleckchem.com/products/nu6027.html

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314245-33-5

>  <URL> (488)
http://www.selleckchem.com/products/iu1.html

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ROCK

>  <Form> (491)
Free Base

>  <CAS> (491)
1342278-01-6

>  <URL> (491)
http://www.selleckchem.com/products/rki-1447.html

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C27H31FN4O2

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AGI-5198

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IDH-C35

>  <Target> (492)
Dehydrogenase

>  <Form> (492)
Free Base

>  <CAS> (492)
1355326-35-0

>  <URL> (492)
http://www.selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
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>  <Mol_ID> (493)
2050

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C24H25ClN6O

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S7106

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AZD3463

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N/A

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ALK

>  <Form> (493)
Free Base

>  <CAS> (493)
1356962-20-3

>  <URL> (493)
http://www.selleckchem.com/products/azd3463.html

$$$$
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csChFnd80/08172013112D

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>  <Formula> (494)
C12H7Cl2NO3S2

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>  <Cat> (494)
S7132

>  <Name> (494)
P5091 (P005091)

>  <Synonyms> (494)
N/A

>  <Target> (494)
DUB

>  <Form> (494)
Free Base

>  <CAS> (494)
882257-11-6

>  <URL> (494)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/08172013112D

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C12H9KO2

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>  <Cat> (495)
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>  <Name> (495)
Potassium 1-Naphthaleneacetate

>  <Synonyms> (495)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (495)
Others

>  <Form> (495)
potassium salt

>  <CAS> (495)
15165-79-4

>  <URL> (495)
http://www.selleckchem.com/products/potassium-1-naphthaleneacetate.html

$$$$
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csChFnd80/08172013112D

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    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  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 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (496)
2057

>  <Formula> (496)
C21H20O8

>  <MolWeight> (496)
400.3787

>  <Cat> (496)
S3908

>  <Name> (496)
4'-Demethylpodophyllotoxin

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
40505-27-9

>  <URL> (496)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 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
    6.0622    0.7000    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
    7.2746    4.2000    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
    1.2124    4.9000    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
    8.4871    0.7000    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (497)
2059

>  <Formula> (497)
C17H14O4

>  <MolWeight> (497)
282.29066

>  <Cat> (497)
S3910

>  <Name> (497)
4',7-Dimethoxyisoflavone

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
1157-39-7

>  <URL> (497)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/08172013112D

 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> (498)
2063

>  <Formula> (498)
C21H20O8

>  <MolWeight> (498)
400.3787

>  <Cat> (498)
S2254

>  <Name> (498)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (498)
DMEP

>  <Target> (498)
Microtubule Associated

>  <Form> (498)
free base

>  <CAS> (498)
6559-91-7

>  <URL> (498)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (499)
2064

>  <Formula> (499)
C10H12O5

>  <MolWeight> (499)
212.19928

>  <Cat> (499)
S3862

>  <Name> (499)
Gallic acid trimethyl ether

>  <Synonyms> (499)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
118-41-2

>  <URL> (499)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.9047    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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (500)
2065

>  <Formula> (500)
C11H14O5

>  <MolWeight> (500)
226.22586

>  <Cat> (500)
S3863

>  <Name> (500)
Methyl EudesMate

>  <Synonyms> (500)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester

>  <Target> (500)
Others

>  <Form> (500)
free base

>  <CAS> (500)
1916-07-0

>  <URL> (500)
http://www.selleckchem.com/products/methyl-eudesMate.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/08172013112D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (501)
2067

>  <Formula> (501)
C26H45NO6S

>  <MolWeight> (501)
499.7036

>  <Cat> (501)
S3865

>  <Name> (501)
Taurochenodeoxycholic acid

>  <Synonyms> (501)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
516-35-8

>  <URL> (501)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (502)
2070

>  <Formula> (502)
C8H8O4

>  <MolWeight> (502)
168.14672

>  <Cat> (502)
S3869

>  <Name> (502)
Methyl protocatechuate

>  <Synonyms> (502)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (502)
Others

>  <Form> (502)
free base

>  <CAS> (502)
2150-43-8

>  <URL> (502)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (503)
2071

>  <Formula> (503)
C7H14O6

>  <MolWeight> (503)
194.18246

>  <Cat> (503)
S3870

>  <Name> (503)
D-Pinitol

>  <Synonyms> (503)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
10284-63-6

>  <URL> (503)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (504)
2076

>  <Formula> (504)
C12H14O4

>  <MolWeight> (504)
222.23716

>  <Cat> (504)
S3855

>  <Name> (504)
Ethyl ferulate

>  <Synonyms> (504)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
4046-02-0

>  <URL> (504)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (505)
2078

>  <Formula> (505)
C7H8O2

>  <MolWeight> (505)
124.13722

>  <Cat> (505)
S3857

>  <Name> (505)
4-Hydroxybenzyl alcohol

>  <Synonyms> (505)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
623-05-2

>  <URL> (505)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (506)
2080

>  <Formula> (506)
C8H10O3

>  <MolWeight> (506)
154.1632

>  <Cat> (506)
S3859

>  <Name> (506)
Vanillyl Alcohol

>  <Synonyms> (506)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
498-00-0

>  <URL> (506)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/08172013112D

 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
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
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 11 21  1  6  0  0  0
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 31 33  1  0  0  0  0
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  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> (507)
2081

>  <Formula> (507)
C30H50O5

>  <MolWeight> (507)
490.715

>  <Cat> (507)
S3894

>  <Name> (507)
Cycloastragenol

>  <Synonyms> (507)
Cyclogalegigenin, Astramembrangenin

>  <Target> (507)
telomerase

>  <Form> (507)
free base

>  <CAS> (507)
84605-18-5

>  <URL> (507)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
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  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (508)
2083

>  <Formula> (508)
C11H22N2O2

>  <MolWeight> (508)
214.30458

>  <Cat> (508)
S3896

>  <Name> (508)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
146504-07-6

>  <URL> (508)
http://www.selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (509)
2084

>  <Formula> (509)
C21H24O6

>  <MolWeight> (509)
372.41166

>  <Cat> (509)
S3897

>  <Name> (509)
(-)-Arctigenin

>  <Synonyms> (509)
N/A

>  <Target> (509)
Others

>  <Form> (509)
free base

>  <CAS> (509)
7770-78-7

>  <URL> (509)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/08172013112D

 23 27  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
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    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
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    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
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 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (510)
2089

>  <Formula> (510)
C16H17NO4

>  <MolWeight> (510)
287.31048

>  <Cat> (510)
S3903

>  <Name> (510)
Lycorine

>  <Synonyms> (510)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (510)
acetylcholinesterase 

>  <Form> (510)
free base

>  <CAS> (510)
476-28-8

>  <URL> (510)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (511)
2090

>  <Formula> (511)
C16H14O4

>  <MolWeight> (511)
270.27996

>  <Cat> (511)
S3904

>  <Name> (511)
Isoimperatorin

>  <Synonyms> (511)
N/A

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
482-45-1

>  <URL> (511)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
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M  END
>  <Mol_ID> (512)
2091

>  <Formula> (512)
C20H30O3

>  <MolWeight> (512)
318.4504

>  <Cat> (512)
S3905

>  <Name> (512)
Iso-Steviol

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <CAS> (512)
27975-19-5

>  <URL> (512)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (513)
2093

>  <Formula> (513)
C10H12O2

>  <MolWeight> (513)
164.20108

>  <Cat> (513)
S4761

>  <Name> (513)
Thymoquinone

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
free base

>  <CAS> (513)
490-91-5

>  <URL> (513)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/08172013112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (514)
2094

>  <Formula> (514)
C19H15N3O

>  <MolWeight> (514)
301.3419

>  <Cat> (514)
S3816

>  <Name> (514)
Dehydroevodiamine

>  <Synonyms> (514)
DHED

>  <Target> (514)
Others

>  <Form> (514)
inner salt

>  <CAS> (514)
67909-49-3

>  <URL> (514)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (515)
2096

>  <Formula> (515)
C9H8O4

>  <MolWeight> (515)
180.15742

>  <Cat> (515)
S4789

>  <Name> (515)
5-Acetylsalicylic acid

>  <Synonyms> (515)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (515)
Immunology & Inflammation related

>  <Form> (515)
free base

>  <CAS> (515)
13110-96-8

>  <URL> (515)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4790 3-Hydroxyflavone.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0561    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (516)
2097

>  <Formula> (516)
C15H10O3

>  <MolWeight> (516)
238.2381

>  <Cat> (516)
S4790

>  <Name> (516)
3-Hydroxyflavone

>  <Synonyms> (516)
Flavon-3-ol, 3-HF, 3-Hydroxy-2-phenylchromone

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
577-85-5

>  <URL> (516)
http://www.selleckchem.com/products/3-hydroxyflavone.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (517)
2098

>  <Formula> (517)
C17H28O2

>  <MolWeight> (517)
264.40302

>  <Cat> (517)
S4793

>  <Name> (517)
Cedryl acetate

>  <Synonyms> (517)
Cedrol acetate, Cedranyl acetate

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
77-54-3

>  <URL> (517)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (518)
2100

>  <Formula> (518)
C11H11NO2

>  <MolWeight> (518)
189.21054

>  <Cat> (518)
S4809

>  <Name> (518)
3-Indolepropionic acid

>  <Synonyms> (518)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (518)
Others

>  <Form> (518)
free base

>  <CAS> (518)
830-96-6

>  <URL> (518)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (519)
2102

>  <Formula> (519)
C11H10O3

>  <MolWeight> (519)
190.1953

>  <Cat> (519)
S4780

>  <Name> (519)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <CAS> (519)
2555-28-4

>  <URL> (519)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (520)
2103

>  <Formula> (520)
C10H12O4

>  <MolWeight> (520)
196.19988

>  <Cat> (520)
S4781

>  <Name> (520)
Xanthoxyline

>  <Synonyms> (520)
Brevifolin

>  <Target> (520)
Others

>  <Form> (520)
free base

>  <CAS> (520)
90-24-4

>  <URL> (520)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/08172013112D

 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> (521)
2104

>  <Formula> (521)
C16H12O3

>  <MolWeight> (521)
252.26468

>  <Cat> (521)
S4782

>  <Name> (521)
5-methoxyflavone

>  <Synonyms> (521)
N/A

>  <Target> (521)
DNA polymerase ¦Â

>  <Form> (521)
free base

>  <CAS> (521)
42079-78-7

>  <URL> (521)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2106

>  <Formula> (522)
C8H8O4

>  <MolWeight> (522)
168.14672

>  <Cat> (522)
S4784

>  <Name> (522)
Phloracetophenone

>  <Synonyms> (522)
2,4,6-trihydroxyacetophenone

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
480-66-0

>  <URL> (522)
http://www.selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (523)
2107

>  <Formula> (523)
C6H6N2O2

>  <MolWeight> (523)
138.12404

>  <Cat> (523)
S4785

>  <Name> (523)
Nicotinamide N-oxide

>  <Synonyms> (523)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
1986-81-8

>  <URL> (523)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (524)
2108

>  <Formula> (524)
C10H12O5

>  <MolWeight> (524)
212.19928

>  <Cat> (524)
S4787

>  <Name> (524)
Methyl syringate

>  <Synonyms> (524)
Syringic Acid Methyl Ester

>  <Target> (524)
TRPA1 

>  <Form> (524)
free base

>  <CAS> (524)
884-35-5

>  <URL> (524)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (525)
2110

>  <Formula> (525)
C10H12O2

>  <MolWeight> (525)
164.20108

>  <Cat> (525)
S4771

>  <Name> (525)
¦Â-thujaplicin

>  <Synonyms> (525)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
499-44-5

>  <URL> (525)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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 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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (526)
2111

>  <Formula> (526)
C12H16O3

>  <MolWeight> (526)
208.25364

>  <Cat> (526)
S4772

>  <Name> (526)
alpha-Asarone

>  <Synonyms> (526)
trans-Asarone

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
2883-98-9

>  <URL> (526)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4773 Adrenosterone.cdx
csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8506    2.8640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    2.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0783    2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200    4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    2.9402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0783    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    5.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.3396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6448    2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    6.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    3.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368    1.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  6  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  1  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (527)
2112

>  <Formula> (527)
C19H24O3

>  <MolWeight> (527)
300.39206

>  <Cat> (527)
S4773

>  <Name> (527)
Adrenosterone

>  <Synonyms> (527)
Reichstein's substance G, 11-ketoandrostenedione, 11-oxoandrostenedione

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
382-45-6

>  <URL> (527)
http://www.selleckchem.com/products/adrenosterone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (528)
2113

>  <Formula> (528)
C10H7NO4

>  <MolWeight> (528)
205.16688

>  <Cat> (528)
S4774

>  <Name> (528)
Xanthurenic Acid

>  <Synonyms> (528)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (528)
mGlu2,mGlu3

>  <Form> (528)
free base

>  <CAS> (528)
59-00-7

>  <URL> (528)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/08172013112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (529)
2114

>  <Formula> (529)
C21H30O4

>  <MolWeight> (529)
346.4605

>  <Cat> (529)
S4775

>  <Name> (529)
Cortodoxone

>  <Synonyms> (529)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (529)
Glucocorticoid Receptor

>  <Form> (529)
free base

>  <CAS> (529)
152-58-9

>  <URL> (529)
http://www.selleckchem.com/products/cortodoxone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (530)
2116

>  <Formula> (530)
C11H8O3

>  <MolWeight> (530)
188.17942

>  <Cat> (530)
S4777

>  <Name> (530)
Plumbagin

>  <Synonyms> (530)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
481-42-5

>  <URL> (530)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4166    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    4.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (531)
2117

>  <Formula> (531)
C9H10O3

>  <MolWeight> (531)
166.1739

>  <Cat> (531)
S4778

>  <Name> (531)
o-Veratraldehyde

>  <Synonyms> (531)
 2,3-Dimethoxybenzaldehyde

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
86-51-1

>  <URL> (531)
http://www.selleckchem.com/products/o-veratraldehyde.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    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
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (532)
2122

>  <Formula> (532)
C10H9NO2

>  <MolWeight> (532)
175.18396

>  <Cat> (532)
S4799

>  <Name> (532)
Indole-3-acetic acid

>  <Synonyms> (532)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
87-51-4

>  <URL> (532)
http://www.selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4263    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    2.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    0.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.2012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
>  <Mol_ID> (533)
2123

>  <Formula> (533)
C5H3ClN4

>  <MolWeight> (533)
154.55712

>  <Cat> (533)
S4801

>  <Name> (533)
6-Chloropurine

>  <Synonyms> (533)
N/A

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
87-42-3

>  <URL> (533)
http://www.selleckchem.com/products/6-chloropurine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (534)
2125

>  <Formula> (534)
C12H10O2

>  <MolWeight> (534)
186.2066

>  <Cat> (534)
S4804

>  <Name> (534)
1-Naphthyl acetate

>  <Synonyms> (534)
N/A

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
830-81-9

>  <URL> (534)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4805 Carboxine.cdx
csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (535)
2126

>  <Formula> (535)
C12H13NO2S

>  <MolWeight> (535)
235.30212

>  <Cat> (535)
S4805

>  <Name> (535)
Carboxine

>  <Synonyms> (535)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
5234-68-4

>  <URL> (535)
http://www.selleckchem.com/products/carboxine.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (536)
2127

>  <Formula> (536)
C8H8O3

>  <MolWeight> (536)
152.14732

>  <Cat> (536)
S4762

>  <Name> (536)
2,4-Dihydroxyacetophenone

>  <Synonyms> (536)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
89-84-9

>  <URL> (536)
http://www.selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/08172013112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (537)
2128

>  <Formula> (537)
C15H12O2

>  <MolWeight> (537)
224.25458

>  <Cat> (537)
S4763

>  <Name> (537)
4-Hydroxychalcone

>  <Synonyms> (537)
P-Cinnamoylphenol

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
20426-12-4

>  <URL> (537)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (538)
2130

>  <Formula> (538)
C9H10O4

>  <MolWeight> (538)
182.1733

>  <Cat> (538)
S4765

>  <Name> (538)
Syringaldehyde

>  <Synonyms> (538)
Syringic aldehyde

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
134-96-3

>  <URL> (538)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4767 7-Hydroxy-3,4-dihydrocarbostyril.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
  9  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (539)
2131

>  <Formula> (539)
C9H9NO2

>  <MolWeight> (539)
163.17326

>  <Cat> (539)
S4767

>  <Name> (539)
7-Hydroxy-3,4-dihydrocarbostyril

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
22246-18-0

>  <URL> (539)
http://www.selleckchem.com/products/7-hydroxy-3-4-dihydrocarbostyril.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/08172013112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7132    5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    5.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6155    1.1328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    2.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    6.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    4.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    6.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    7.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    8.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (540)
2133

>  <Formula> (540)
C9H12N2O6

>  <MolWeight> (540)
244.20138

>  <Cat> (540)
S4807

>  <Name> (540)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (540)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
3083-77-0

>  <URL> (540)
http://www.selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3949 N-Sulfo-glucosamine sodium salt.cdx
csChFnd80/08172013112D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.5110    2.5856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1112    2.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1998    3.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4112    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    6.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    1.3732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    4.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146    2.7996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4885    5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854    2.7922    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 10  7  1  6  0  0  0
  9 12  2  0  0  0  0
  9 13  2  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
M  END
>  <Mol_ID> (541)
2134

>  <Formula> (541)
C6H12NNaO8S

>  <MolWeight> (541)
281.21615

>  <Cat> (541)
S3949

>  <Name> (541)
N-Sulfo-glucosamine sodium salt

>  <Synonyms> (541)
N-sulfoglucosamine sodium salt, N-Sulfo-D-glucosamine sodium salt

>  <Target> (541)
Others

>  <Form> (541)
sodium salt

>  <CAS> (541)
38899-05-7

>  <URL> (541)
http://www.selleckchem.com/products/n-sulfo-glucosamine-sodium-salt.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (542)
2139

>  <Formula> (542)
C10H10O4

>  <MolWeight> (542)
194.184

>  <Cat> (542)
S3976

>  <Name> (542)
Acetylvanillin
Acetylvanillin

>  <Synonyms> (542)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
881-68-5

>  <URL> (542)
http://www.selleckchem.com/products/acetylvanillin.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (543)
2141

>  <Formula> (543)
C11H10O2

>  <MolWeight> (543)
174.1959

>  <Cat> (543)
S3978

>  <Name> (543)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (543)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <CAS> (543)
1552-94-9

>  <URL> (543)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/08172013112D

 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> (544)
2151

>  <Formula> (544)
C9H10N4O4

>  <MolWeight> (544)
238.2001

>  <Cat> (544)
S3988

>  <Name> (544)
Theophylline-7-acetic acid

>  <Synonyms> (544)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (544)
adenosine receptor

>  <Form> (544)
free base

>  <CAS> (544)
652-37-9

>  <URL> (544)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (545)
2152

>  <Formula> (545)
C10H12O

>  <MolWeight> (545)
148.20168

>  <Cat> (545)
S3990

>  <Name> (545)
Trans-Anethole

>  <Synonyms> (545)
4-Propenylanisole

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
4180-23-8

>  <URL> (545)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (546)
2153

>  <Formula> (546)
C9H12O2

>  <MolWeight> (546)
152.19038

>  <Cat> (546)
S3991

>  <Name> (546)
Ketoisophorone

>  <Synonyms> (546)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (546)
Others

>  <Form> (546)
free base

>  <CAS> (546)
1125-21-9

>  <URL> (546)
http://www.selleckchem.com/products/ketoisophorone.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (547)
2155

>  <Formula> (547)
C10H12O4

>  <MolWeight> (547)
196.19988

>  <Cat> (547)
S3993

>  <Name> (547)
Ethyl Vanillate

>  <Synonyms> (547)
Bourbonal, Ethylprotal

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
617-05-0

>  <URL> (547)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3994 Methyl Cholate.cdx
csChFnd80/08172013112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.0724    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8547    3.5126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790    4.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6154    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8547    4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154    5.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0724    5.6044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4302    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0722    6.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0724    7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1417    7.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8820    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465    8.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1919    7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632    9.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5461    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    4.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 33  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 34  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (548)
2156

>  <Formula> (548)
C25H42O5

>  <MolWeight> (548)
422.59798

>  <Cat> (548)
S3994

>  <Name> (548)
Methyl Cholate

>  <Synonyms> (548)
Cholic acid methyl ester

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <CAS> (548)
1448-36-8

>  <URL> (548)
http://www.selleckchem.com/products/methyl-cholate.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (549)
2161

>  <Formula> (549)
C15H18O3

>  <MolWeight> (549)
246.30162

>  <Cat> (549)
S3999

>  <Name> (549)
¦Á-santonin

>  <Synonyms> (549)
N/A

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
481-06-1

>  <URL> (549)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S4927 Cyclen.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.4289    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.4959    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 12  1  0  0  0  0
M  END
>  <Mol_ID> (550)
2166

>  <Formula> (550)
C8H20N4

>  <MolWeight> (550)
172.2712

>  <Cat> (550)
S4927

>  <Name> (550)
Cyclen

>  <Synonyms> (550)
1,4,7,10-tetraazacyclododecane

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
294-90-6

>  <URL> (550)
http://www.selleckchem.com/products/cyclen.html

$$$$
S3879 kaempferide.cdx
csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    8.4870    2.8000    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    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 O   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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (551)
2170

>  <Formula> (551)
C16H12O6

>  <MolWeight> (551)
300.26288

>  <Cat> (551)
S3879

>  <Name> (551)
kaempferide

>  <Synonyms> (551)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
491-54-3
491-54-3

>  <URL> (551)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/08172013112D

 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> (552)
2173

>  <Formula> (552)
C30H50O5

>  <MolWeight> (552)
490.715

>  <Cat> (552)
S4981

>  <Name> (552)
Cyclogalegenol

>  <Synonyms> (552)
Astramembrangenin, Cyclosieversigenin

>  <Target> (552)
Telomerase

>  <CAS> (552)
78574-94-4

>  <URL> (552)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4985 Dimetghyl4-Hydroxyisophthalate.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4336    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    6.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    5.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (553)
2178

>  <Formula> (553)
C10H10O5

>  <MolWeight> (553)
210.1834

>  <Cat> (553)
S4985

>  <Name> (553)
Dimetghyl 4-Hydroxyisophthalate

>  <Synonyms> (553)
4-Hydroxyisophthalic acid dimethyl ester

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
5985-24-0

>  <URL> (553)
http://selleckchem.com/products/dimetghyl4-hydroxyisophthalate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/08172013112D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (554)
2180

>  <Formula> (554)
C2H5NO3R

>  <MolWeight> (554)
91.066

>  <Cat> (554)
S4989

>  <Name> (554)
AOA hemihydrochloride

>  <Synonyms> (554)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (554)
Transferase

>  <Form> (554)
hemihydrochloride

>  <CAS> (554)
2921-14-4

>  <URL> (554)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/08172013112D

 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> (555)
2181

>  <Formula> (555)
C10H14O2

>  <MolWeight> (555)
166.21696

>  <Cat> (555)
S4990

>  <Name> (555)
TBHQ

>  <Synonyms> (555)
Tert-butylhydroquinone

>  <Target> (555)
Nrf2

>  <Form> (555)
free base

>  <CAS> (555)
1948-33-0

>  <URL> (555)
http://selleckchem.com/products/tbhq.html

$$$$
S4858 Tryptophol.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    4.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (556)
2201

>  <Formula> (556)
C10H11NO

>  <MolWeight> (556)
161.20044

>  <Cat> (556)
S4858

>  <Name> (556)
Tryptophol

>  <Synonyms> (556)
Indole-3-ethanol

>  <Target> (556)
Others

>  <CAS> (556)
526-55-6

>  <URL> (556)
http://selleckchem.com/products/tryptophol.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (557)
2203

>  <Formula> (557)
C8H8O3

>  <MolWeight> (557)
152.14732

>  <Cat> (557)
S4863

>  <Name> (557)
4-Hydroxyphenylacetic acid

>  <Synonyms> (557)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (557)
Others

>  <Form> (557)
free base

>  <CAS> (557)
156-38-7

>  <URL> (557)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (558)
2204

>  <Formula> (558)
C5H4O3

>  <MolWeight> (558)
112.08346

>  <Cat> (558)
S4864

>  <Name> (558)
2-Furoic acid

>  <Synonyms> (558)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
88-14-2

>  <URL> (558)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4892 Phenibut.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    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
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (559)
2209

>  <Formula> (559)
C10H13NO2

>  <MolWeight> (559)
179.21572

>  <Cat> (559)
S4892

>  <Name> (559)
Phenibut

>  <Synonyms> (559)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid

>  <Target> (559)
GABA Receptor

>  <Form> (559)
free base

>  <CAS> (559)
1078-21-3

>  <URL> (559)
http://selleckchem.com/products/phenibut.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (560)
2211

>  <Formula> (560)
C8H8O3

>  <MolWeight> (560)
152.14732

>  <Cat> (560)
s4943

>  <Name> (560)
Isovanillin

>  <Synonyms> (560)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
621-59-0

>  <URL> (560)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4969 Tropine.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  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  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (561)
2214

>  <Formula> (561)
C8H15NO

>  <MolWeight> (561)
141.2108

>  <Cat> (561)
S4969

>  <Name> (561)
Tropine

>  <Synonyms> (561)
Pseudotropine, 3alpha-Tropanol

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <CAS> (561)
120-29-6

>  <URL> (561)
http://selleckchem.com/products/tropine.html

$$$$
S4861 Oxindole.cdx
csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2226

>  <Formula> (562)
C8H7NO

>  <MolWeight> (562)
133.14728

>  <Cat> (562)
S4861

>  <Name> (562)
Oxindole

>  <Synonyms> (562)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (562)
Others

>  <Form> (562)
free base

>  <CAS> (562)
59-48-3

>  <URL> (562)
http://selleckchem.com/products/oxindole.html

$$$$
S4882 Resorantel.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9079    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 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
M  END
>  <Mol_ID> (563)
2230

>  <Formula> (563)
C13H10BrNO3

>  <MolWeight> (563)
308.1274

>  <Cat> (563)
S4882

>  <Name> (563)
Resorantel

>  <Synonyms> (563)
N/A

>  <Target> (563)
Anti-infection

>  <Form> (563)
free base

>  <CAS> (563)
20788-07-2

>  <URL> (563)
http://selleckchem.com/products/resorantel.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (564)
2231

>  <Formula> (564)
C10H13N5O

>  <MolWeight> (564)
219.24312

>  <Cat> (564)
S4884

>  <Name> (564)
Trans-Zeatin

>  <Synonyms> (564)
(E)-Zeatin

>  <Target> (564)
Others

>  <CAS> (564)
1637-39-4

>  <URL> (564)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (565)
2236

>  <Formula> (565)
C6H8O6

>  <MolWeight> (565)
176.12412

>  <Cat> (565)
S4894

>  <Name> (565)
D-Glucurone

>  <Synonyms> (565)
N/A

>  <Target> (565)
Others

>  <Form> (565)
free base

>  <CAS> (565)
32449-92-6

>  <URL> (565)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5867    2.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7933    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8867    3.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3209    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
M  END
>  <Mol_ID> (566)
2237

>  <Formula> (566)
C7H14ClNO

>  <MolWeight> (566)
163.64516

>  <Cat> (566)
S4897

>  <Name> (566)
Nortropine Hydrochloride

>  <Synonyms> (566)
Nortropeno Hydrochloride

>  <Target> (566)
Others

>  <Form> (566)
hydrochloride

>  <CAS> (566)
14383-51-8

>  <URL> (566)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2238

>  <Formula> (567)
C10H9ClN4O2S

>  <MolWeight> (567)
284.72206

>  <Cat> (567)
S4898

>  <Name> (567)
Sulfalozine sodium

>  <Synonyms> (567)
sulfaclozine sodium, sulfachlopryrazine sodium

>  <Target> (567)
Anti-infection

>  <Form> (567)
free base

>  <CAS> (567)
102-65-8

>  <URL> (567)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4936 Antiarol.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    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
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (568)
2240

>  <Formula> (568)
C9H12O4

>  <MolWeight> (568)
184.18918

>  <Cat> (568)
S4936

>  <Name> (568)
Antiarol

>  <Synonyms> (568)
3,4,5-trimethoxyphenol

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
642-71-7

>  <URL> (568)
http://selleckchem.com/products/antiarol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (569)
2241

>  <Formula> (569)
C15H26O

>  <MolWeight> (569)
222.36634

>  <Cat> (569)
S4938

>  <Name> (569)
Cedrol

>  <Synonyms> (569)
N/A

>  <Target> (569)
P450 (e.g. CYP17)

>  <Form> (569)
free base

>  <CAS> (569)
77-53-2

>  <URL> (569)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (570)
2243

>  <Formula> (570)
C9H12O4

>  <MolWeight> (570)
184.18918

>  <Cat> (570)
S4942

>  <Name> (570)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (570)
Syringic alcohol, Syringyl alcohol

>  <Target> (570)
Anti-infection

>  <Form> (570)
free base

>  <CAS> (570)
530-56-3

>  <URL> (570)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (571)
2244

>  <Formula> (571)
C7H6O4

>  <MolWeight> (571)
154.12014

>  <Cat> (571)
S4946

>  <Name> (571)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (571)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (571)
Others

>  <Form> (571)
free base

>  <CAS> (571)
303-38-8

>  <URL> (571)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (572)
2246

>  <Formula> (572)
C9H9N

>  <MolWeight> (572)
131.17446

>  <Cat> (572)
S4959

>  <Name> (572)
Skatole

>  <Synonyms> (572)
3-methylindole, Scatole

>  <Target> (572)
Anti-infection

>  <CAS> (572)
83-34-1

>  <URL> (572)
http://selleckchem.com/products/skatole.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/08172013112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    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
    4.8496    4.1999    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
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    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
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    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
    1.2124    4.9000    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (573)
2247

>  <Formula> (573)
C12H14O5

>  <MolWeight> (573)
238.23656

>  <Cat> (573)
S4961

>  <Name> (573)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (573)
N/A

>  <Target> (573)
Others

>  <Form> (573)
free base

>  <CAS> (573)
90-50-6

>  <URL> (573)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (574)
2248

>  <Formula> (574)
C14H8O5

>  <MolWeight> (574)
256.21032

>  <Cat> (574)
S4963

>  <Name> (574)
Purpurin

>  <Synonyms> (574)
1,2,4-Trihydroxyanthraquinone; Hydroxylizaric acid; Verantin

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
81-54-9

>  <URL> (574)
http://selleckchem.com/products/purpurin.html

$$$$
S4965 Helicin.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2032    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3031    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (575)
2250

>  <Formula> (575)
C13H16O7

>  <MolWeight> (575)
284.26194

>  <Cat> (575)
S4965

>  <Name> (575)
Helecin

>  <Synonyms> (575)
Helicin

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
618-65-5

>  <URL> (575)
http://selleckchem.com/products/helicin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (576)
2251

>  <Formula> (576)
C10H8O4

>  <MolWeight> (576)
192.16812

>  <Cat> (576)
S4966

>  <Name> (576)
4-Methylesculetin

>  <Synonyms> (576)
N/A

>  <Target> (576)
Immunology & Inflammation related

>  <Form> (576)
free base

>  <CAS> (576)
529-84-0

>  <URL> (576)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/08172013112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    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
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (577)
2263

>  <Formula> (577)
C15H12O2

>  <MolWeight> (577)
224.25458

>  <Cat> (577)
S4937

>  <Name> (577)
4'-Hydroxychalcone

>  <Synonyms> (577)
P-Cinnamoylphenol

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
2657-25-2

>  <URL> (577)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (578)
2272

>  <Formula> (578)
C7H6O3

>  <MolWeight> (578)
138.12074

>  <Cat> (578)
S3952

>  <Name> (578)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (578)
protocatechuic aldehyde

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
139-85-5

>  <URL> (578)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (579)
2285

>  <Formula> (579)
C19H19ClN6O4S3

>  <MolWeight> (579)
527.03996

>  <Cat> (579)
S1154

>  <Name> (579)
SNS-314 Mesylate

>  <Synonyms> (579)
N/A

>  <Target> (579)
Aurora Kinase

>  <Form> (579)
Mesylate

>  <CAS> (579)
1146618-41-8

>  <URL> (579)
http://www.selleckchem.com/products/SNS-314.html

$$$$
untitled.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (580)
2290

>  <Formula> (580)
C24H25ClFN5O3

>  <MolWeight> (580)
485.9384032

>  <Cat> (580)
S1019

>  <Name> (580)
CI-1033 (Canertinib)

>  <Synonyms> (580)
PD-183805 

>  <Target> (580)
EGFR, HER2

>  <Form> (580)
Free Base

>  <CAS> (580)
267243-28-7

>  <URL> (580)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/08172013112D

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;
M  END
>  <Mol_ID> (581)
2291

>  <Formula> (581)
C5H6ClNO5RRu

>  <MolWeight> (581)
296.62784

>  <Cat> (581)
S7448

>  <Name> (581)
CORM-3

>  <Synonyms> (581)
N/A

>  <Target> (581)
Immunology & Inflammation related

>  <Form> (581)
Complex

>  <CAS> (581)
475473-26-8

>  <URL> (581)
http://www.selleckchem.com/products/corm-3.html

$$$$
L-NAME HCl.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (582)
2298

>  <Formula> (582)
C7H16ClN5O4

>  <MolWeight> (582)
269.68604

>  <Cat> (582)
S2877

>  <Name> (582)
L-NAME HCl

>  <Synonyms> (582)
N/A

>  <Target> (582)
NOS

>  <Form> (582)
Hydrochloride

>  <CAS> (582)
51298-62-5

>  <URL> (582)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (583)
2302

>  <Formula> (583)
C17H15NO3

>  <MolWeight> (583)
281.3059

>  <Cat> (583)
S2893

>  <Name> (583)
NU7026

>  <Synonyms> (583)
N/A

>  <Target> (583)
DNA-PK

>  <Form> (583)
Free Base

>  <CAS> (583)
154447-35-5

>  <URL> (583)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (584)
2317

>  <Formula> (584)
C11H6F3NO2S

>  <MolWeight> (584)
273.2310496

>  <Cat> (584)
S8005

>  <Name> (584)
SMI-4a

>  <Synonyms> (584)
N/A

>  <Target> (584)
Pim

>  <Form> (584)
Free Base

>  <CAS> (584)
438190-29-5

>  <URL> (584)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (585)
2318

>  <Formula> (585)
C18H16N4O3S

>  <MolWeight> (585)
368.40964

>  <Cat> (585)
S8007

>  <Name> (585)
VE-821

>  <Synonyms> (585)
N/A

>  <Target> (585)
ATM/ATR

>  <Form> (585)
Free Base

>  <CAS> (585)
1232410-49-9

>  <URL> (585)
http://www.selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/08172013112D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (586)
2320

>  <Formula> (586)
C12H22N6O6

>  <MolWeight> (586)
346.33968

>  <Cat> (586)
S8008

>  <Name> (586)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (586)
Arginine-Glycine-Aspartic Acid

>  <Target> (586)
Integrase

>  <Form> (586)
Free Base

>  <CAS> (586)
99896-85-2

>  <URL> (586)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (587)
2321

>  <Formula> (587)
C22H22F3N3O3

>  <MolWeight> (587)
433.4235896

>  <Cat> (587)
S8002

>  <Name> (587)
GSK2636771

>  <Synonyms> (587)
N/A

>  <Target> (587)
PI3K

>  <Form> (587)
Free Base

>  <CAS> (587)
1372540-25-4

>  <URL> (587)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/08172013112D

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 14  8  1  0  0  0  0
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 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (588)
2322

>  <Formula> (588)
C24H27N5O3

>  <MolWeight> (588)
433.50288

>  <Cat> (588)
S8001

>  <Name> (588)
ACY-1215

>  <Synonyms> (588)
N/A

>  <Target> (588)
HDAC

>  <Form> (588)
Free Base

>  <CAS> (588)
1316214-52-4

>  <URL> (588)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (589)
2323

>  <Formula> (589)
C18H16ClN3O2

>  <MolWeight> (589)
341.79154

>  <Cat> (589)
S8003

>  <Name> (589)
PQ 401

>  <Synonyms> (589)
N/A

>  <Target> (589)
IGF-1R

>  <Form> (589)
Free Base

>  <CAS> (589)
196868-63-0

>  <URL> (589)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (590)
2324

>  <Formula> (590)
C20H23N3O2S

>  <MolWeight> (590)
369.48052

>  <Cat> (590)
S8000

>  <Name> (590)
Tenovin-1

>  <Synonyms> (590)
N/A

>  <Target> (590)
p53

>  <Form> (590)
Free Base

>  <CAS> (590)
380315-80-0

>  <URL> (590)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AG 18.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (591)
2325

>  <Formula> (591)
C10H6N2O2

>  <MolWeight> (591)
186.16684

>  <Cat> (591)
S8009

>  <Name> (591)
AG 18 (Tyrphostin 23)

>  <Synonyms> (591)
RG-50810

>  <Target> (591)
EGFR

>  <Form> (591)
Free Base

>  <CAS> (591)
118409-57-7

>  <URL> (591)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$
GW 9508.cdx
csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (592)
2328

>  <Formula> (592)
C22H21NO3

>  <MolWeight> (592)
347.40704

>  <Cat> (592)
S8014

>  <Name> (592)
GW9508

>  <Synonyms> (592)
N/A

>  <Target> (592)
GPR

>  <Form> (592)
Free Base

>  <CAS> (592)
885101-89-3

>  <URL> (592)
http://www.selleckchem.com/products/gw9508.html

$$$$
AZD5363.cdx
csChFnd80/08172013112D

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Akt

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1143532-39-1

>  <URL> (593)
http://www.selleckchem.com/products/azd5363.html

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csChFnd80/08172013112D

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PDGFR

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146535-11-7

>  <URL> (594)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/08172013112D

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TCS 359

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N/A

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FLT3

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Free Base

>  <CAS> (595)
301305-73-7

>  <URL> (595)
http://www.selleckchem.com/products/tcs-359.html

$$$$
UPF-1069.cdx
csChFnd80/08172013112D

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PARP

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1048371-03-4

>  <URL> (596)
http://www.selleckchem.com/products/upf-1069.html

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Necrostatin-1.cdx
csChFnd80/08172013112D

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4311-88-0

>  <URL> (597)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
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M  END
>  <Mol_ID> (598)
2344

>  <Formula> (598)
C20H17NO6

>  <MolWeight> (598)
367.35208

>  <Cat> (598)
S7071

>  <Name> (598)
(+)-Bicuculline

>  <Synonyms> (598)
D-Bicuculline

>  <Target> (598)
GABA Receptor

>  <Form> (598)
Free Base

>  <CAS> (598)
485-49-4

>  <URL> (598)
http://www.selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (599)
2345

>  <Formula> (599)
C5H9NO4

>  <MolWeight> (599)
147.12926

>  <Cat> (599)
S7072

>  <Name> (599)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (599)
N/A

>  <Target> (599)
GluR

>  <Form> (599)
Free Base

>  <CAS> (599)
6384-92-5

>  <URL> (599)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/08172013112D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (600)
2349

>  <Formula> (600)
C26H21N3O3

>  <MolWeight> (600)
423.46324

>  <Cat> (600)
S7086

>  <Name> (600)
IWR-1-endo

>  <Synonyms> (600)
IWR-1

>  <Target> (600)
Wnt/beta-catenin

>  <Form> (600)
Free Base

>  <CAS> (600)
1127442-82-3

>  <URL> (600)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
(+)-JQ1.cdx
csChFnd80/08172013112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (601)
2353

>  <Formula> (601)
C23H25ClN4O2S

>  <MolWeight> (601)
456.9882

>  <Cat> (601)
S7110

>  <Name> (601)
(+)-JQ1

>  <Synonyms> (601)
N/A

>  <Target> (601)
BET

>  <Form> (601)
Free Base

>  <CAS> (601)
1268524-70-4

>  <URL> (601)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/08172013112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (602)
2354

>  <Formula> (602)
C24H28ClN5O2

>  <MolWeight> (602)
453.96442

>  <Cat> (602)
S7070

>  <Name> (602)
GSK J4 HCl

>  <Synonyms> (602)
N/A

>  <Target> (602)
Histone Demethylase

>  <Form> (602)
Hydrochloride

>  <CAS> (602)
1373423-53-0(free base)

>  <URL> (602)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (603)
2355

>  <Formula> (603)
C8H5NO4S

>  <MolWeight> (603)
211.1946

>  <Cat> (603)
S7024

>  <Name> (603)
Stattic

>  <Synonyms> (603)
N/A

>  <Target> (603)
STAT

>  <Form> (603)
Free Base

>  <CAS> (603)
19983-44-9

>  <URL> (603)
http://www.selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  8 14  1  0  0  0  0
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 11 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (604)
2357

>  <Formula> (604)
C14H14ClN3O2S

>  <MolWeight> (604)
323.79786

>  <Cat> (604)
S8029

>  <Name> (604)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (604)
N/A

>  <Target> (604)
PPAR

>  <Form> (604)
Free Base

>  <CAS> (604)
50892-23-4

>  <URL> (604)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/08172013112D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (605)
2358

>  <Formula> (605)
C12H30Br2N2

>  <MolWeight> (605)
362.188

>  <Cat> (605)
S4069

>  <Name> (605)
Hexamethonium Dibromide

>  <Synonyms> (605)
N/A

>  <Target> (605)
AChR

>  <Form> (605)
Dibromide

>  <CAS> (605)
55-97-0

>  <URL> (605)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    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
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   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
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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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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 14 15  2  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (606)
2359

>  <Formula> (606)
C20H22N4O3

>  <MolWeight> (606)
366.41368

>  <Cat> (606)
S8042

>  <Name> (606)
GW2580

>  <Synonyms> (606)
N/A

>  <Target> (606)
CSF-1R

>  <Form> (606)
Free Base

>  <CAS> (606)
870483-87-7

>  <URL> (606)
http://www.selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    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
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2361

>  <Formula> (607)
C15H12O5

>  <MolWeight> (607)
272.25278

>  <Cat> (607)
S8036

>  <Name> (607)
Butein

>  <Synonyms> (607)
N/A

>  <Target> (607)
EGFR

>  <Form> (607)
Free Base

>  <CAS> (607)
487-52-5

>  <URL> (607)
https://www.selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/08172013112D

 10  9  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
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    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2362

>  <Formula> (608)
C6H15N2O2+

>  <MolWeight> (608)
147.1955

>  <Cat> (608)
S4130

>  <Name> (608)
Mildronate

>  <Synonyms> (608)
N/A

>  <Target> (608)
Hydroxylase

>  <Form> (608)
Free Base

>  <CAS> (608)
76144-81-5

>  <URL> (608)
https://www.selleckchem.com/products/mildronate.html

$$$$
AMG-517.cdx
csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   13.8078    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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659730-32-2

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https://www.selleckchem.com/products/amg-517.html

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Zebularine.cdx
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DNA Methyltransferase

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654065

>  <URL> (610)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/08172013112D

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PPAR

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Free Base

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188591-46-0

>  <URL> (611)
https://www.selleckchem.com/products/gsk3787.html

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(-)-Blebbistatin.cdx
csChFnd80/08172013112D

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2369

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C18H16N2O2

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(-)-Blebbistatin

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N/A

>  <Target> (612)
ATPase

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Free Base

>  <CAS> (612)
856925-71-8

>  <URL> (612)
https://www.selleckchem.com/products/blebbistatin.html

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mTOR

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1207360-89-1

>  <URL> (613)
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 10  5  1  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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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> (614)
2371

>  <Formula> (614)
C22H22FN3O3

>  <MolWeight> (614)
395.4267832

>  <Cat> (614)
S7029

>  <Name> (614)
AZD2461

>  <Synonyms> (614)
N/A

>  <Target> (614)
PARP

>  <Form> (614)
Free Base

>  <CAS> (614)
1174043-16-3

>  <URL> (614)
https://www.selleckchem.com/products/azd2461.html

$$$$
SGX-523 .cdx
csChFnd80/08172013112D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (615)
2375

>  <Formula> (615)
C18H13N7S

>  <MolWeight> (615)
359.40772

>  <Cat> (615)
S1112

>  <Name> (615)
SGX-523

>  <Synonyms> (615)
N/A

>  <Target> (615)
c-Met 

>  <Form> (615)
Free Base

>  <CAS> (615)
1022150-57-7

>  <URL> (615)
http://www.selleckchem.com/products/SGX-523.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08172013112D

 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
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   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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
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  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
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 14 17  2  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (616)
2380

>  <Formula> (616)
C16H15BrClN5O4S

>  <MolWeight> (616)
488.7434

>  <Cat> (616)
S1205

>  <Name> (616)
PIK-75 

>  <Synonyms> (616)
N/A

>  <Target> (616)
PI3K, DNA-PK

>  <Form> (616)
Hydrochloride

>  <CAS> (616)
372196-77-5

>  <URL> (616)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
D-glutamine.cdx
csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (617)
2388

>  <Formula> (617)
C5H10N2O3

>  <MolWeight> (617)
146.1445

>  <Cat> (617)
S1893

>  <Name> (617)
D-glutamine

>  <Synonyms> (617)
N/A

>  <Target> (617)
GluR

>  <Form> (617)
Free Base

>  <CAS> (617)
5959-95-5

>  <URL> (617)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Ellagic acid.cdx
csChFnd80/08172013112D

 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
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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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 16  1  2  0  0  0  0
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  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> (618)
2392

>  <Formula> (618)
C14H6O8

>  <MolWeight> (618)
302.19264

>  <Cat> (618)
S1327

>  <Name> (618)
Ellagic acid

>  <Synonyms> (618)
N/A

>  <Target> (618)
Topoisomerases

>  <Form> (618)
Free Base

>  <CAS> (618)
476-66-4

>  <URL> (618)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/08172013112D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (619)
2397

>  <Formula> (619)
C18H11N3O2S

>  <MolWeight> (619)
333.36384

>  <Cat> (619)
S1360

>  <Name> (619)
GSK1059615

>  <Synonyms> (619)
N/A

>  <Target> (619)
PI3K, mTOR

>  <Form> (619)
Free Base

>  <CAS> (619)
958852-01-2

>  <URL> (619)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
CCT129202.cdx
csChFnd80/08172013112D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (620)
2411

>  <Formula> (620)
C23H25ClN8OS

>  <MolWeight> (620)
497.0156

>  <Cat> (620)
S1519

>  <Name> (620)
CCT129202

>  <Synonyms> (620)
N/A

>  <Target> (620)
Aurora Kinase

>  <Form> (620)
Free Base

>  <CAS> (620)
942947-93-5

>  <URL> (620)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/08172013112D

  8  4  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (621)
2427

>  <Formula> (621)
Na3O4V

>  <MolWeight> (621)
183.90841

>  <Cat> (621)
S2000

>  <Name> (621)
Sodium orthovanadate

>  <Synonyms> (621)
N/A

>  <Target> (621)
ATPase

>  <Form> (621)
Sodium Salt

>  <CAS> (621)
13721-39-6

>  <URL> (621)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Rheochrysidin.cdx
csChFnd80/08172013112D

 21 23  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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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (622)
2429

>  <Formula> (622)
C16H12O5

>  <MolWeight> (622)
284.26348

>  <Cat> (622)
S2395

>  <Name> (622)
Rheochrysidin (Physcione)

>  <Synonyms> (622)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (622)
Others

>  <Form> (622)
Free Base

>  <CAS> (622)
521-61-9

>  <URL> (622)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Nxy-059.cdx
csChFnd80/08172013112D

 23 21  0  0  0  0  0  0  0  0999 V2000
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    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1435    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (623)
2444

>  <Formula> (623)
C11H13NNa2O7S2

>  <MolWeight> (623)
381.33296

>  <Cat> (623)
S6002

>  <Name> (623)
NXY-059 (Disufenton sodium)

>  <Synonyms> (623)
Cerovive, Disufenton Sodium

>  <Target> (623)
Others

>  <Form> (623)
Disodium salt

>  <CAS> (623)
168021-79-2

>  <URL> (623)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (624)
2446

>  <Formula> (624)
C19H12F4N4O2

>  <MolWeight> (624)
404.3177928

>  <Cat> (624)
S6005

>  <Name> (624)
VX-702

>  <Synonyms> (624)
N/A

>  <Target> (624)
p38 MAPK 

>  <Form> (624)
Free Base

>  <CAS> (624)
745833-23-2

>  <URL> (624)
http://www.selleckchem.com/products/VX-702.html

$$$$
SCH 900776.cdx
csChFnd80/08172013112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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66701-25-5

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6754-58-1

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

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>  <URL> (637)
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Dyngo-4a.cdx
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1256493-34-1

>  <URL> (638)
http://www.selleckchem.com/products/dyngo-4a.html

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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (643)
2515

>  <Formula> (643)
C10H10BrN5NaO6P

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430.083831

>  <Cat> (643)
S7857

>  <Name> (643)
8-Bromo-cAMP

>  <Synonyms> (643)
N/A

>  <Target> (643)
PKA

>  <Form> (643)
sodium salt

>  <CAS> (643)
76939-46-3

>  <URL> (643)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (644)
2516

>  <Formula> (644)
C11H13BrFN7O4S

>  <MolWeight> (644)
438.2328232

>  <Cat> (644)
S7910

>  <Name> (644)
Epacadostat (INCB024360)

>  <Synonyms> (644)
N/A

>  <Target> (644)
IDO

>  <Form> (644)
Free Base

>  <CAS> (644)
1204669-58-8

>  <URL> (644)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (645)
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C11H10Cl2N4

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TH287

>  <Synonyms> (645)
N/A

>  <Target> (645)
MTH1

>  <Form> (645)
Free Base

>  <CAS> (645)
1609960-30-6

>  <URL> (645)
http://www.selleckchem.com/products/th287.html

$$$$
Oltipraz.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (646)
2523

>  <Formula> (646)
C8H6N2S3

>  <MolWeight> (646)
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>  <Cat> (646)
S7864

>  <Name> (646)
Oltipraz

>  <Synonyms> (646)
N/A

>  <Target> (646)
Nrf2

>  <Form> (646)
Free Base

>  <CAS> (646)
64224-21-1

>  <URL> (646)
http://www.selleckchem.com/products/oltipraz.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (647)
2525

>  <Formula> (647)
C9H11BrN2O5

>  <MolWeight> (647)
307.09804

>  <Cat> (647)
S7918

>  <Name> (647)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (647)
N/A

>  <Target> (647)
DNA/RNA Synthesis

>  <Form> (647)
Free Base

>  <CAS> (647)
59-14-3

>  <URL> (647)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (648)
2526

>  <Formula> (648)
C5H6Na2O5

>  <MolWeight> (648)
192.07768

>  <Cat> (648)
S7873

>  <Name> (648)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (648)
N/A

>  <Target> (648)
Others

>  <Form> (648)
disodium salt

>  <CAS> (648)
103404-90-6

>  <URL> (648)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/08172013112D

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1282512-48-4

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Histone Methyltransferase

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1802175-06-9

>  <URL> (650)
http://www.selleckchem.com/products/cpi-360.html

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1351635-67-0

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M  END
>  <Mol_ID> (654)
2535

>  <Formula> (654)
C20H18FNO4

>  <MolWeight> (654)
355.3596232

>  <Cat> (654)
S7262

>  <Name> (654)
Vidofludimus

>  <Synonyms> (654)
SC12267, 4SC-101

>  <Target> (654)
Dehydrogenase

>  <Form> (654)
Free Base

>  <CAS> (654)
717824-30-1

>  <URL> (654)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (655)
2537

>  <Formula> (655)
C25H29N3O3

>  <MolWeight> (655)
419.51606

>  <Cat> (655)
S7912

>  <Name> (655)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (655)
N/A

>  <Target> (655)
PD-1/PD-L1

>  <Form> (655)
Free Base

>  <CAS> (655)
1675203-84-5

>  <URL> (655)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
GSK2801.cdx
csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (656)
2539

>  <Formula> (656)
C20H21NO4S

>  <MolWeight> (656)
371.45004

>  <Cat> (656)
S7231

>  <Name> (656)
GSK2801

>  <Synonyms> (656)
N/A

>  <Target> (656)
Epigenetic Reader Domain

>  <Form> (656)
Free Base

>  <CAS> (656)
1619994-68-1

>  <URL> (656)
http://www.selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/08172013112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (657)
2540

>  <Formula> (657)
C21H21BrN4O5

>  <MolWeight> (657)
489.31924

>  <Cat> (657)
S7885

>  <Name> (657)
SBI-0206965

>  <Synonyms> (657)
N/A

>  <Target> (657)
Autophagy

>  <Form> (657)
Free Base

>  <CAS> (657)
no

>  <URL> (657)
http://www.selleckchem.com/products/sbi-0206965.html

$$$$
MCB-613.cdx
csChFnd80/08172013112D

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p38 MAPK

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193551-21-2

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http://www.selleckchem.com/products/sb239063.html

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ATM/ATR

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Free Base

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1352226-88-0

>  <URL> (660)
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1078166-57-0

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http://www.selleckchem.com/products/pf-04418948.html

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http://www.selleckchem.com/products/vr23.html

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1616632-77-9

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667463-85-6

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http://www.selleck.cn/products/bio-acetoxime.html

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>  <Mol_ID> (667)
2555

>  <Formula> (667)
C21H16FN7

>  <MolWeight> (667)
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>  <Cat> (667)
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>  <Name> (667)
AMG319

>  <Synonyms> (667)
N/A

>  <Target> (667)
PI3K

>  <Form> (667)
Free Base

>  <CAS> (667)
1608125-21-8

>  <URL> (667)
http://www.selleckchem.com/products/amg319.html

$$$$
AZD3264.cdx
csChFnd80/08172013112D

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M  END
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2557

>  <Formula> (668)
C21H23N5O4S

>  <MolWeight> (668)
441.50342

>  <Cat> (668)
S7851

>  <Name> (668)
AZD3264

>  <Synonyms> (668)
N/A

>  <Target> (668)
I¦ÊB/IKK

>  <Form> (668)
Free Base

>  <CAS> (668)
1609281-86-8

>  <URL> (668)
http://www.selleckchem.com/products/azd3264.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/08172013112D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (669)
2558

>  <Formula> (669)
C5H6O2

>  <MolWeight> (669)
98.09994

>  <Cat> (669)
S5148

>  <Name> (669)
2-Methylenebutyrolactone

>  <Synonyms> (669)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (669)
Others

>  <Form> (669)
free base

>  <CAS> (669)
547-65-9

>  <URL> (669)
http://www.selleckchem.com/products/2-methylenebutyrolactone.html

$$$$
BAY 1895344.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (670)
2560

>  <Formula> (670)
C20H22ClN7O

>  <MolWeight> (670)
411.88798

>  <Cat> (670)
S8666

>  <Name> (670)
BAY 1895344

>  <Synonyms> (670)
N/A

>  <Target> (670)
ATR

>  <Form> (670)
hydrochloride

>  <CAS> (670)
1876467-74-1(free base)

>  <URL> (670)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (671)
2561

>  <Formula> (671)
C21H25ClN2O2

>  <MolWeight> (671)
372.8884

>  <Cat> (671)
S8483

>  <Name> (671)
CBL0137(CBL-0137)

>  <Synonyms> (671)
CBLC137, Curaxin 137

>  <Target> (671)
FACT,p53,NF-¦ÊB 

>  <Form> (671)
hydrochloride

>  <CAS> (671)
1197397-89-9

>  <URL> (671)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/08172013112D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (672)
2562

>  <Formula> (672)
R

>  <Cat> (672)
S5104

>  <Name> (672)
Tea polyphenol

>  <Synonyms> (672)
N/A

>  <Target> (672)
Others

>  <CAS> (672)
84650-60-2

>  <URL> (672)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/08172013112D

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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  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
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (673)
2563

>  <Formula> (673)
C12H16O3

>  <MolWeight> (673)
208.25364

>  <Cat> (673)
S5120

>  <Name> (673)
Elemicin

>  <Synonyms> (673)
3,4,5-trimethoxyallylbenzene

>  <Target> (673)
Others

>  <Form> (673)
free base

>  <CAS> (673)
487-11-6

>  <URL> (673)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (674)
2565

>  <Formula> (674)
C13H22O3

>  <MolWeight> (674)
226.31198

>  <Cat> (674)
S5139

>  <Name> (674)
Methyl Dihydrojasmonate

>  <Synonyms> (674)
Hedione, Kharismal

>  <Target> (674)
Others

>  <Form> (674)
free base

>  <CAS> (674)
24851-98-7

>  <URL> (674)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5140 Cinene.cdx
csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (675)
2570

>  <Formula> (675)
C10H16

>  <MolWeight> (675)
136.23404

>  <Cat> (675)
S5140

>  <Name> (675)
Cinene

>  <Synonyms> (675)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (675)
Others

>  <Form> (675)
free base

>  <CAS> (675)
138-86-3

>  <URL> (675)
http://www.selleckchem.com/products/cinene.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (676)
2576

>  <Formula> (676)
C9H10O2

>  <MolWeight> (676)
150.1745

>  <Cat> (676)
S5173

>  <Name> (676)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (676)
N/A

>  <Target> (676)
Others

>  <Form> (676)
free base

>  <CAS> (676)
6921-64-8

>  <URL> (676)
http://www.selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
ONC212.cdx
csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    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
  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  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 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 20  1  0  0  0  0
 26 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> (677)
2579

>  <Formula> (677)
C24H23F3N4O

>  <MolWeight> (677)
440.4608296

>  <Cat> (677)
S8673

>  <Name> (677)
ONC212

>  <Synonyms> (677)
N/A

>  <Target> (677)
Others

>  <Form> (677)
free base

>  <CAS> (677)
1807861-48-8

>  <URL> (677)
http://www.selleckchem.com/products/onc212.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/08172013112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7963    5.1379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5423    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    4.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7797    6.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    7.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    5.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.8533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (678)
2581

>  <Formula> (678)
C21H25ClN2O2

>  <MolWeight> (678)
372.8884

>  <Cat> (678)
S5101

>  <Name> (678)
Tabersonine hydrochloride

>  <Synonyms> (678)
N/A

>  <Target> (678)
A¦Â(1-42) aggregation

>  <Form> (678)
hydrochloride

>  <CAS> (678)
29479-00-3

>  <URL> (678)
http://www.selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    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
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (679)
2586

>  <Formula> (679)
C10H16O

>  <MolWeight> (679)
152.23344

>  <Cat> (679)
S3853

>  <Name> (679)
Perillyl alcohol

>  <Synonyms> (679)
Perilla alcohol, Isocarveol

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <CAS> (679)
536-59-4

>  <URL> (679)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    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
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (680)
2587

>  <Formula> (680)
C6H10OS2

>  <MolWeight> (680)
162.273

>  <Cat> (680)
S3860

>  <Name> (680)
Allicin

>  <Synonyms> (680)
diallyl thiosulfinate

>  <Target> (680)
Others

>  <Form> (680)
free base

>  <CAS> (680)
539-86-6

>  <URL> (680)
http://www.selleckchem.com/products/allicin.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    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
    9.6995    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (681)
2589

>  <Formula> (681)
C11H22O

>  <MolWeight> (681)
170.29178

>  <Cat> (681)
S3762

>  <Name> (681)
Methylnonylketone

>  <Synonyms> (681)
2-Undecanone, IBI-246

>  <Target> (681)
Others

>  <Form> (681)
free base

>  <CAS> (681)
112-12-9

>  <URL> (681)
http://www.selleckchem.com/products/methylnonylketone.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/08172013112D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (682)
2594

>  <Formula> (682)
C17H15N9

>  <MolWeight> (682)
345.3613

>  <Cat> (682)
S7674

>  <Name> (682)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (682)
Volitinib

>  <Target> (682)
MET

>  <Form> (682)
free base

>  <CAS> (682)
1313725-88-0

>  <URL> (682)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
BTSA1.cdx
csChFnd80/08172013112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5783    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2209    7.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6132    7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667   10.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  3  2  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  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 16  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24  9  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  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> (683)
2598

>  <Formula> (683)
C21H14N6OS2

>  <MolWeight> (683)
430.50546

>  <Cat> (683)
S8650

>  <Name> (683)
BTSA1

>  <Synonyms> (683)
N/A

>  <Target> (683)
Bax

>  <Form> (683)
free base

>  <CAS> (683)
314761-14-3

>  <URL> (683)
http://www.selleckchem.com/products/btsa1.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  3  1  0  0  0  0
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  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (684)
2599

>  <Formula> (684)
C4H8O3

>  <MolWeight> (684)
104.10452

>  <Cat> (684)
S1031

>  <Name> (684)
3-Hydroxybutyric acid

>  <Synonyms> (684)
3-hydroxybutanoic acid, ¦Â-Hydroxybutyric acid, BHB

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <CAS> (684)
300-85-6

>  <URL> (684)
http://www.selleck.cn/products/3-hydroxybutyric-acid.html

$$$$
Bromosporine.cdx
csChFnd80/08172013112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (685)
2603

>  <Formula> (685)
C17H20N6O4S

>  <MolWeight> (685)
404.4435

>  <Cat> (685)
S7233

>  <Name> (685)
Bromosporine

>  <Synonyms> (685)
N/A

>  <Target> (685)
Epigenetic Reader Domain

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/08172013112D

 16 16  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
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    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
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    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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612487-72-6

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192441-08-0

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71555-25-4

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312636-16-1

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293754-55-9

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http://www.selleckchem.com/products/t0901317.html

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895158-95-9

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2624

>  <Formula> (696)
C22H22ClN5O2

>  <MolWeight> (696)
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>  <Cat> (696)
S7189

>  <Name> (696)
I-BET-762

>  <Synonyms> (696)
GSK525762, GSK525762A

>  <Target> (696)
Epigenetic Reader Domain

>  <Form> (696)
Free Base

>  <CAS> (696)
1260907-17-2

>  <URL> (696)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (697)
2625

>  <Formula> (697)
C16H10BrN3O2

>  <MolWeight> (697)
356.1735

>  <Cat> (697)
S7198

>  <Name> (697)
BIO

>  <Synonyms> (697)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (697)
GSK-3

>  <Form> (697)
Free Base

>  <CAS> (697)
667463-62-9

>  <URL> (697)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (698)
2626

>  <Formula> (698)
C18H19Na2O8P

>  <MolWeight> (698)
440.291961

>  <Cat> (698)
S7204

>  <Name> (698)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (698)
N/A

>  <Target> (698)
Microtubule Associated

>  <Form> (698)
Disodium salt

>  <CAS> (698)
168555-66-6

>  <URL> (698)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (699)
2627

>  <Formula> (699)
C9H16N2O4S

>  <MolWeight> (699)
248.29934

>  <Cat> (699)
S7213

>  <Name> (699)
Thiamet G 

>  <Synonyms> (699)
N/A

>  <Target> (699)
Others

>  <Form> (699)
Free Base

>  <CAS> (699)
1009816-48-1

>  <URL> (699)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (700)
2628

>  <Formula> (700)
C14H11N3O

>  <MolWeight> (700)
237.25664

>  <Cat> (700)
S7217

>  <Name> (700)
OAC1

>  <Synonyms> (700)
Oct4-activating Compound 1

>  <Target> (700)
Others

>  <Form> (700)
Free Base

>  <CAS> (700)
300586-90-7

>  <URL> (700)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08172013112D

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E-616452, SJN 2511

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TGF-beta/Smad

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Free Base

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446859-33-2

>  <URL> (701)
http://www.selleckchem.com/products/repsox.html

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RGFP966.cdx
csChFnd80/08172013112D

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C21H19FN4O

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362.4001632

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S7229

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RGFP966

>  <Synonyms> (702)
N/A

>  <Target> (702)
HDAC

>  <Form> (702)
Free Base

>  <CAS> (702)
1396841-57-8

>  <URL> (702)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (703)
2631

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C15H22N2O2

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S7243

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Ferrostatin-1 (Fer-1)

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N/A

>  <Target> (703)
Ferroptosis

>  <Form> (703)
Free Base

>  <CAS> (703)
347174-05-4

>  <URL> (703)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
AZD2858.cdx
csChFnd80/08172013112D

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C21H23N7O3S

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>  <Name> (704)
AZD2858

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N/A

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GSK-3

>  <Form> (704)
Free Base

>  <CAS> (704)
486424-20-8

>  <URL> (704)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08172013112D

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>  <Formula> (705)
C15H14O3

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242.26986

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S7261

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Beta-Lapachone

>  <Synonyms> (705)
¦Â-Lapachone, ARQ-501

>  <Target> (705)
Topoisomerase

>  <Form> (705)
Free Base

>  <CAS> (705)
4707-32-8

>  <URL> (705)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
dynasore .cdx
csChFnd80/08172013112D

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2635

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C18H14N2O4

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Dynamin

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Free Base

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304448-55-3

>  <URL> (706)
http://www.selleckchem.com/products/dynasore.html

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PluriSln 1(NSC 14613).cdx
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Dehydrogenase

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Free Base

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91396-88-2

>  <URL> (707)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
RAD51 inhibitor RI-1.cdx
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2639

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C14H11Cl3N2O3

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RI-1

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RAD51 inhibitor 1

>  <Target> (708)
Others

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Free Base

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415713-60-9

>  <URL> (708)
http://www.selleckchem.com/products/ri-1.html

$$$$
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C19H17ClN2O3S

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S7263

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AZD1981

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N/A

>  <Target> (709)
GPR

>  <Form> (709)
Free Base

>  <CAS> (709)
802904-66-1

>  <URL> (709)
http://www.selleckchem.com/products/azd1981.html

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>  <Cat> (710)
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CZC24832

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>  <Target> (710)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (710)
Free Base

>  <CAS> (710)
1159824-67-5

>  <URL> (710)
http://www.selleckchem.com/products/czc24832.html

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 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (711)
2644

>  <Formula> (711)
C27H23N7O

>  <MolWeight> (711)
461.51782

>  <Cat> (711)
S7276

>  <Name> (711)
SGI-1027

>  <Synonyms> (711)
DNA Methyltransferase Inhibitor II

>  <Target> (711)
DNA Methyltransferase

>  <Form> (711)
Free Base

>  <CAS> (711)
1020149-73-8

>  <URL> (711)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/08172013112D

 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
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 14 16  2  0  0  0  0
 15 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 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (712)
2645

>  <Formula> (712)
C18H18F3N3O

>  <MolWeight> (712)
349.3502296

>  <Cat> (712)
S7270

>  <Name> (712)
SRPIN340

>  <Synonyms> (712)
N/A

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
218156-96-8

>  <URL> (712)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/08172013112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 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
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (713)
2647

>  <Formula> (713)
C17H14F2N2

>  <MolWeight> (713)
284.3032664

>  <Cat> (713)
S7266

>  <Name> (713)
Golgicide A

>  <Synonyms> (713)
N/A

>  <Target> (713)
ATPase

>  <Form> (713)
Free Base

>  <CAS> (713)
1139889-93-2

>  <URL> (713)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08172013112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (714)
2650

>  <Formula> (714)
C24H27Cl2N5O

>  <MolWeight> (714)
472.41008

>  <Cat> (714)
S7306

>  <Name> (714)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (714)
BML-275,Compound C

>  <Target> (714)
AMPK

>  <Form> (714)
Dihydrochloride

>  <CAS> (714)
1219168-18-9

>  <URL> (714)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
    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
    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
    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
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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
   17.0931    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (715)
2651

>  <Formula> (715)
C25H30N6O

>  <MolWeight> (715)
430.5453

>  <Cat> (715)
S7319

>  <Name> (715)
EHop-016

>  <Synonyms> (715)
N/A

>  <Target> (715)
Rac

>  <Form> (715)
Free Base

>  <CAS> (715)
1380432-32-5

>  <URL> (715)
http://www.selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/08172013112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2652

>  <Formula> (716)
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N/A

>  <Target> (716)
CRM1

>  <Form> (716)
Free Base

>  <CAS> (716)
1333151-73-7

>  <URL> (716)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
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>  <Mol_ID> (717)
2653

>  <Formula> (717)
C16H10F8N4O

>  <MolWeight> (717)
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>  <Synonyms> (717)
N/A

>  <Target> (717)
CRM1

>  <Form> (717)
Free Base

>  <CAS> (717)
1421919-75-6

>  <URL> (717)
http://www.selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/08172013112D

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>  <Formula> (718)
C24H21F2NO4

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>  <Name> (718)
Skepinone-L

>  <Synonyms> (718)
N/A

>  <Target> (718)
p38 MAPK

>  <Form> (718)
Free Base

>  <CAS> (718)
1221485-83-1

>  <URL> (718)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
isoxicam.cdx
csChFnd80/08172013112D

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C14H13N3O5S

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isoxicam

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N/A

>  <Target> (719)
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>  <Form> (719)
Free Base

>  <CAS> (719)
34552-84-6

>  <URL> (719)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepiroxol.cdx
csChFnd80/08172013112D

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mepiroxol

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N/A

>  <Target> (720)
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Free Base

>  <CAS> (720)
6968-72-5

>  <URL> (720)
http://www.selleckchem.com/products/mepiroxol.html

$$$$
nialamide.cdx
csChFnd80/08172013112D

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   12.0907    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (721)
2690

>  <Formula> (721)
C16H18N4O2

>  <MolWeight> (721)
298.33972

>  <Cat> (721)
S4342

>  <Name> (721)
nialamide

>  <Synonyms> (721)
N/A

>  <Target> (721)
Others

>  <Form> (721)
Free Base

>  <CAS> (721)
18969

>  <URL> (721)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (722)
2691

>  <Formula> (722)
C17H16N4O2

>  <MolWeight> (722)
308.33454

>  <Cat> (722)
S4401

>  <Name> (722)
nifenazone

>  <Synonyms> (722)
N/A

>  <Target> (722)
Others

>  <Form> (722)
Free Base

>  <CAS> (722)
2139-47-1

>  <URL> (722)
http://www.selleckchem.com/products/nifenazone.html

$$$$
procodazole.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (723)
2699

>  <Formula> (723)
C10H10N2O2

>  <MolWeight> (723)
190.1986

>  <Cat> (723)
S4408

>  <Name> (723)
procodazole

>  <Synonyms> (723)
N/A

>  <Target> (723)
Others

>  <Form> (723)
Free Base

>  <CAS> (723)
23249-97-0

>  <URL> (723)
http://www.selleckchem.com/products/procodazole.html

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/08172013112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (724)
2702

>  <Formula> (724)
C9H9N2NaO3

>  <MolWeight> (724)
216.16913

>  <Cat> (724)
S4414

>  <Name> (724)
SodiuM 4-aMinohippurate hydrate

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <Form> (724)
Sodium

>  <CAS> (724)
94-16-6

>  <URL> (724)
http://www.selleckchem.com/products/sodium-4-aminohippurate-hydrate.html

$$$$
bms-345541.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (725)
2708

>  <Formula> (725)
C14H17N5

>  <MolWeight> (725)
255.31828

>  <Cat> (725)
S8044

>  <Name> (725)
bms-345541

>  <Synonyms> (725)
N/A

>  <Target> (725)
I¦ÊB/IKK

>  <Form> (725)
Free Base

>  <CAS> (725)
445430-58-0

>  <URL> (725)
http://www.selleckchem.com/products/bms-345541.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (726)
2712

>  <Formula> (726)
C20H22N2O5

>  <MolWeight> (726)
370.39908

>  <Cat> (726)
S7295

>  <Name> (726)
RVX-208(RVX-000222)

>  <Synonyms> (726)
RVX-000222

>  <Target> (726)
Epigenetic Reader Domain

>  <Form> (726)
Free Base

>  <CAS> (726)
1044870-39-4

>  <URL> (726)
http://www.selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
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Dynamin

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Free Base

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338967-87-6

>  <URL> (733)
http://www.selleckchem.com/products/mdivi-1.html

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Free Base

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ID-8.cdx
csChFnd80/08172013112D

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ID-8

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DYRK

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Free Base

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147591-46-6

>  <URL> (741)
http://www.selleckchem.com/products/id-8.html

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csChFnd80/08172013112D

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2737

>  <Formula> (742)
C17H11F6N7O

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443.3059592

>  <Cat> (742)
S7252

>  <Name> (742)
Selinexor (KPT-330)

>  <Synonyms> (742)
N/A

>  <Target> (742)
CRM1

>  <Form> (742)
Free Base

>  <CAS> (742)
1393477-72-9

>  <URL> (742)
http://www.selleckchem.com/products/kpt-330.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/08172013112D

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2739

>  <Formula> (743)
C17H16O4

>  <MolWeight> (743)
284.30654

>  <Cat> (743)
S7414

>  <Name> (743)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (743)
CAPE, Phenylethyl Caffeate

>  <Target> (743)
NF-¦ÊB

>  <Form> (743)
Free Base

>  <CAS> (743)
104594-70-9

>  <URL> (743)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/08172013112D

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2741

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C23H20N6O

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LGK-974

>  <Synonyms> (744)
N/A

>  <Target> (744)
Wnt/beta-catenin

>  <Form> (744)
Free Base

>  <CAS> (744)
1243244-14-5

>  <URL> (744)
http://www.selleckchem.com/products/lgk-974.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/08172013112D

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2744

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C11H8O4

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204.17882

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4¦Ì8C

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N/A

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
14003-96-4

>  <URL> (745)
http://www.selleckchem.com/products/4u8c.html

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AZ20.cdx
csChFnd80/08172013112D

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1233339-22-4

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BTK

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Free Base

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1202759-32-7

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http://www.selleckchem.com/products/cnx-774.html

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885325-71-3

>  <URL> (754)
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N/A

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Free Base

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49671-76-3

>  <URL> (755)
http://www.selleckchem.com/products/ZLN005.html

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FLI-06.cdx
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FLI-06

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N/A

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313967-18-9

>  <URL> (756)
http://www.selleckchem.com/products/fli-06.html

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Lipase

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1469924-27-3

>  <URL> (757)
http://www.selleckchem.com/products/atglistatin.html

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299257

>  <URL> (758)
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   12.1244    3.5000    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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>  <Formula> (759)
C19H19N3O2

>  <MolWeight> (759)
321.37306

>  <Cat> (759)
S7438

>  <Name> (759)
ME0328

>  <Synonyms> (759)
N/A

>  <Target> (759)
PARP

>  <Form> (759)
Free Base

>  <CAS> (759)
1445251-22-8

>  <URL> (759)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/08172013112D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (760)
2763

>  <Formula> (760)
C17H30N2O5

>  <MolWeight> (760)
342.4305

>  <Cat> (760)
S7393

>  <Name> (760)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (760)
E-64d

>  <Target> (760)
Cysteine Protease

>  <Form> (760)
Free Base

>  <CAS> (760)
88321-09-9

>  <URL> (760)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (761)
2764

>  <Formula> (761)
C19H12ClNO6S

>  <MolWeight> (761)
417.81968

>  <Cat> (761)
S7460

>  <Name> (761)
BTB06584

>  <Synonyms> (761)
N/A

>  <Target> (761)
ATPase

>  <Form> (761)
Free Base

>  <CAS> (761)
219793-45-0

>  <URL> (761)
http://www.selleckchem.com/products/btb06584.html

$$$$
NSC697923.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (762)
2767

>  <Formula> (762)
C11H9NO5S

>  <MolWeight> (762)
267.25786

>  <Cat> (762)
S7142

>  <Name> (762)
NSC697923

>  <Synonyms> (762)
N/A

>  <Target> (762)
E2 conjugating

>  <Form> (762)
Free Base

>  <CAS> (762)
343351-67-7

>  <URL> (762)
http://www.selleckchem.com/products/nsc697923.html

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>  <Mol_ID> (763)
2768

>  <Formula> (763)
C17H13Br2N5OS

>  <MolWeight> (763)
495.19102

>  <Cat> (763)
S7372

>  <Name> (763)
PTC-209

>  <Synonyms> (763)
N/A

>  <Target> (763)
Others

>  <Form> (763)
Free Base

>  <CAS> (763)
315704-66-6

>  <URL> (763)
http://www.selleckchem.com/products/ptc-209.html

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1062368-62-0

>  <URL> (766)
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FPH1 (BRD-6125)

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Free Base

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708219-39-0

>  <URL> (770)
http://www.selleckchem.com/products/fph1-brd-6125.html

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BET

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Free Base

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202590-98-5

>  <URL> (771)
http://www.selleckchem.com/products/otx015.html

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Free Base

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6501-72-0

>  <URL> (772)
http://www.selleckchem.com/products/vgx-1027.html

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>  <Synonyms> (773)
N/A

>  <Target> (773)
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>  <Form> (773)
Free Base

>  <CAS> (773)
1403783-31-2

>  <URL> (773)
http://www.selleckchem.com/products/nexturastat-a.html

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252017-04-2

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CDK

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Free Base

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1285702-20-6

>  <URL> (776)
http://www.selleckchem.com/products/ml167.html

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M  END
>  <Mol_ID> (779)
2789

>  <Formula> (779)
C23H21N7O

>  <MolWeight> (779)
411.45914

>  <Cat> (779)
S7523

>  <Name> (779)
Entospletinib (GS-9973)

>  <Synonyms> (779)
N/A

>  <Target> (779)
Syk

>  <Form> (779)
Free Base

>  <CAS> (779)
1229208-44-9

>  <URL> (779)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (780)
2790

>  <Formula> (780)
C17H22Cl2N2O3S

>  <MolWeight> (780)
405.33918

>  <Cat> (780)
S7333

>  <Name> (780)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (780)
N/A

>  <Target> (780)
Rho

>  <Form> (780)
Free Base

>  <CAS> (780)
No

>  <URL> (780)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/08172013112D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (781)
2791

>  <Formula> (781)
C24H20N4O

>  <MolWeight> (781)
380.4418

>  <Cat> (781)
S7146

>  <Name> (781)
DMH1

>  <Synonyms> (781)
N/A

>  <Target> (781)
TGF-beta/Smad

>  <Form> (781)
Free Base

>  <CAS> (781)
1206711-16-1

>  <URL> (781)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/08172013112D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (782)
2792

>  <Formula> (782)
C25H22N6

>  <MolWeight> (782)
406.48238

>  <Cat> (782)
S7147

>  <Name> (782)
LDN-212854

>  <Synonyms> (782)
BMP Inhibitor III

>  <Target> (782)
TGF-beta/Smad

>  <Form> (782)
Free Base

>  <CAS> (782)
1432597-26-6

>  <URL> (782)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
CGP 57380.cdx
csChFnd80/08172013112D

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>  <Formula> (783)
C11H9FN6

>  <MolWeight> (783)
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>  <Cat> (783)
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CGP 57380

>  <Synonyms> (783)
N/A

>  <Target> (783)
MNK

>  <Form> (783)
Free Base

>  <CAS> (783)
522629-08-9

>  <URL> (783)
http://www.selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (784)
2795

>  <Formula> (784)
C15H26N2O5

>  <MolWeight> (784)
314.37734

>  <Cat> (784)
S7392

>  <Name> (784)
Loxistatin Acid (E-64C)

>  <Synonyms> (784)
NSC 694279, EP 475

>  <Target> (784)
Cysteine Protease

>  <Form> (784)
Free Base

>  <CAS> (784)
76684-89-4

>  <URL> (784)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (785)
2796

>  <Formula> (785)
C6H9NO5

>  <MolWeight> (785)
175.13936

>  <Cat> (785)
S7483

>  <Name> (785)
DMOG

>  <Synonyms> (785)
Dimethyloxalylglycine

>  <Target> (785)
Hydroxylase

>  <Form> (785)
Free Base

>  <CAS> (785)
89464-63-1

>  <URL> (785)
http://www.selleckchem.com/products/dmog.html

$$$$
NMS-E973.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (786)
2799

>  <Formula> (786)
C22H22N4O7

>  <MolWeight> (786)
454.43268

>  <Cat> (786)
S7282

>  <Name> (786)
NMS-E973

>  <Synonyms> (786)
N/A

>  <Target> (786)
HSP

>  <Form> (786)
Free Base

>  <CAS> (786)
1253584-84-7

>  <URL> (786)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/08172013112D

 17 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (787)
2800

>  <Formula> (787)
C15H15NO

>  <MolWeight> (787)
225.2857

>  <Cat> (787)
S7237

>  <Name> (787)
OG-L002

>  <Synonyms> (787)
N/A

>  <Target> (787)
Histone demethylases

>  <Form> (787)
Free Base

>  <CAS> (787)
1357302-64-7

>  <URL> (787)
http://www.selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (788)
2801

>  <Formula> (788)
C24H19N3O6

>  <MolWeight> (788)
445.42416

>  <Cat> (788)
S7152

>  <Name> (788)
C646

>  <Synonyms> (788)
N/A

>  <Target> (788)
Histone Acetyltransferase

>  <Form> (788)
Free Base

>  <CAS> (788)
328968-36-1

>  <URL> (788)
http://www.selleckchem.com/products/c646.html

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/08172013112D

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Cysteine Protease

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Free Base

>  <CAS> (793)
197855-65-5

>  <URL> (793)
http://www.selleckchem.com/products/z-fa-fmk.html

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CH5138303

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N/A

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HSP (e.g. HSP90)

>  <Form> (794)
Free Base

>  <CAS> (794)
959763-06-5

>  <URL> (794)
http://www.selleckchem.com/products/ch5138303.html

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C22H26FN3O2

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

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p38 MAPK

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Free Base

>  <CAS> (795)
585543-15-3

>  <URL> (795)
http://www.selleckchem.com/products/losmapimod.html

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GNE-0877

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1374828-69-9

>  <URL> (796)
http://www.selleckchem.com/products/gne-0877.html

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IOX1

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Histone demethylases

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Free Base

>  <CAS> (797)
5852-78-8

>  <URL> (797)
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Free Base

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747413-08-7

>  <URL> (798)
http://www.selleckchem.com/products/ver-50589.html

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UNC2881.cdx
csChFnd80/08172013112D

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C25H33N7O2

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UNC2881

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TAM Receptor

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Free Base

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1493764-08-1

>  <URL> (799)
http://www.selleckchem.com/products/unc2881.html

$$$$
AZD1208.cdx
csChFnd80/08172013112D

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C21H21N3O2S

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AZD1208

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N/A

>  <Target> (800)
Pim

>  <Form> (800)
Free Base

>  <CAS> (800)
1204144-28-4

>  <URL> (800)
http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/08172013112D

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2828

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INH1

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N/A

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Microtubule Associated

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Free Base

>  <CAS> (801)
313553-47-8

>  <URL> (801)
http://www.selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/08172013112D

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>  <Mol_ID> (802)
2830

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C26H25Cl2N3O3

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CX-6258 HCl

>  <Synonyms> (802)
N/A

>  <Target> (802)
Pim

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Hydrochloride

>  <CAS> (802)
1353859-00-3

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   10.1216    9.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9945   10.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (807)
2836

>  <Formula> (807)
C21H24N4O4

>  <MolWeight> (807)
396.43966

>  <Cat> (807)
S7192

>  <Name> (807)
PF-04620110

>  <Synonyms> (807)
N/A

>  <Target> (807)
Transferase

>  <Form> (807)
Free Base

>  <CAS> (807)
1109276-89-2

>  <URL> (807)
http://www.selleckchem.com/products/pf-04620110.html

$$$$
PI-1840.cdx
csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (808)
2840

>  <Formula> (808)
C22H26N4O3

>  <MolWeight> (808)
394.46684

>  <Cat> (808)
S7462

>  <Name> (808)
PI-1840

>  <Synonyms> (808)
N/A

>  <Target> (808)
Proteasome

>  <Form> (808)
Free Base

>  <CAS> (808)
1401223-22-0

>  <URL> (808)
http://www.selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9877    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    4.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8155    6.6806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8172    4.3873    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  2  0  0  0  0
  3  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  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 10  2  0  0  0  0
 13 15  1  1  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (809)
2841

>  <Formula> (809)
C13H13BrN2O4S

>  <MolWeight> (809)
373.22232

>  <Cat> (809)
S7383

>  <Name> (809)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (809)
L-p-Bromotetramisole Oxalate

>  <Target> (809)
Others

>  <Form> (809)
Oxalate

>  <CAS> (809)
62284-79-1

>  <URL> (809)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/08172013112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
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    0.0000    8.4000    0.0000 F   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
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    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (810)
2842

>  <Formula> (810)
C8H11ClFNO2S

>  <MolWeight> (810)
239.6948432

>  <Cat> (810)
S7378

>  <Name> (810)
AEBSF HCl

>  <Synonyms> (810)
N/A

>  <Target> (810)
Serine Protease

>  <Form> (810)
Hydrochloride

>  <CAS> (810)
30827-99-7

>  <URL> (810)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 24  6  1  0  0  0  0
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 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (811)
2843

>  <Formula> (811)
C19H17Cl3N4O3

>  <MolWeight> (811)
455.72228

>  <Cat> (811)
S7429

>  <Name> (811)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (811)
N/A

>  <Target> (811)
MALT

>  <Form> (811)
Free Base

>  <CAS> (811)
1047953-91-2

>  <URL> (811)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/08172013112D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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Others

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Free Base

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171235-71-5

>  <URL> (812)
http://www.selleckchem.com/products/tapi-1.html

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PF-3758309.cdx
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>  <Target> (813)
PAK

>  <Form> (813)
Free Base

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898044-15-0

>  <URL> (813)
http://www.selleckchem.com/products/pf-3758309.html

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CPI203 .cdx
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N/A

>  <Target> (814)
Epigenetic Reader Domain

>  <Form> (814)
Free Base

>  <CAS> (814)
1446144-04-2

>  <URL> (814)
http://www.selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/08172013112D

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Wnt/beta-catenin

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>  <CAS> (815)
108409-83-2

>  <URL> (815)
http://www.selleckchem.com/products/fh535.html

$$$$
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (816)
2848

>  <Formula> (816)
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>  <MolWeight> (816)
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>  <Cat> (816)
S7380

>  <Name> (816)
Leupeptin Hemisulfate

>  <Synonyms> (816)
N/A

>  <Target> (816)
Serine Protease

>  <Form> (816)
Free Base

>  <CAS> (816)
103476-89-7

>  <URL> (816)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
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M  END
>  <Mol_ID> (817)
2851

>  <Formula> (817)
C18H18N4O3S2

>  <MolWeight> (817)
402.49052

>  <Cat> (817)
S7546

>  <Name> (817)
Pritelivir (BAY 57-1293)

>  <Synonyms> (817)
N/A

>  <Target> (817)
DNA/RNA Synthesis

>  <Form> (817)
Free Base

>  <CAS> (817)
348086-71-5

>  <URL> (817)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
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csChFnd80/08172013112D

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>  <Mol_ID> (818)
2852

>  <Formula> (818)
C14H13Cl2N3O2

>  <MolWeight> (818)
326.17792

>  <Cat> (818)
S7547

>  <Name> (818)
XL413 (BMS-863233)

>  <Synonyms> (818)
N/A

>  <Target> (818)
CDK

>  <Form> (818)
Free Base

>  <CAS> (818)
1169562-71-3

>  <URL> (818)
http://www.selleckchem.com/products/xl413-bms-863233.html

$$$$
FR 180204.cdx
csChFnd80/08172013112D

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2853

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C18H13N7

>  <MolWeight> (819)
327.34272

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FR 180204

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N/A

>  <Target> (819)
ERK

>  <Form> (819)
Free Base

>  <CAS> (819)
865362-74-9

>  <URL> (819)
http://www.selleckchem.com/products/fr180204.html

$$$$
HJC0350.cdx
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>  <Mol_ID> (820)
2855

>  <Formula> (820)
C15H19NO2S

>  <MolWeight> (820)
277.38186

>  <Cat> (820)
S7500

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HJC0350

>  <Synonyms> (820)
N/A

>  <Target> (820)
cAMP

>  <Form> (820)
Free Base

>  <CAS> (820)
885434-70-8

>  <URL> (820)
http://www.selleckchem.com/products/hjc0350.html

$$$$
GNE7915.cdx
csChFnd80/08172013112D

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1351761-44-8

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http://www.selleckchem.com/products/gne-7915.html

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PD173955 .cdx
csChFnd80/08172013112D

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C21H18Cl2N4OS

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Bcr-Abl

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Free Base

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260415-63-2

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http://www.selleckchem.com/products/pd173955.html

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SB-3CT.cdx
csChFnd80/08172013112D

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SB-3CT

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MMP

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Free Base

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292605-14-2

>  <URL> (823)
http://www.selleckchem.com/products/sb-3ct.html

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PD 151746 .cdx
csChFnd80/08172013112D

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C11H8FNO2S

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Cysteine Protease

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179461-52-0

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Go6976.cdx
csChFnd80/08172013112D

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PKC

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136194-77-9

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N6022.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (826)
2870

>  <Formula> (826)
C24H22N4O3

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414.45648

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S7589

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N6022

>  <Synonyms> (826)
N/A

>  <Target> (826)
Others

>  <Form> (826)
Free Base

>  <CAS> (826)
1208315-24-5

>  <URL> (826)
http://www.selleckchem.com/products/n6022.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (827)
2872

>  <Formula> (827)
C19H17NO3

>  <MolWeight> (827)
307.34318

>  <Cat> (827)
S7310

>  <Name> (827)
SF1670 (PTEN inhibitor)

>  <Synonyms> (827)
N/A

>  <Target> (827)
PTEN

>  <Form> (827)
Free Base

>  <CAS> (827)
345630-40-2

>  <URL> (827)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (828)
2873

>  <Formula> (828)
C22H20FN3O2

>  <MolWeight> (828)
377.4115032

>  <Cat> (828)
S7566

>  <Name> (828)
IM-12

>  <Synonyms> (828)
N/A

>  <Target> (828)
GSK-3

>  <Form> (828)
Free Base

>  <CAS> (828)
1129669-05-1

>  <URL> (828)
http://www.selleckchem.com/products/im-12.html

$$$$
 Optovin.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (829)
2875

>  <Formula> (829)
C15H13N3OS2

>  <MolWeight> (829)
315.41322

>  <Cat> (829)
S8073

>  <Name> (829)
Optovin

>  <Synonyms> (829)
N/A

>  <Target> (829)
Calcium Channel

>  <Form> (829)
Free Base

>  <CAS> (829)
348575-88-2

>  <URL> (829)
http://www.selleckchem.com/products/optovin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08172013112D

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934343-74-5

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HDAC

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1477949-42-0

>  <URL> (831)
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ESI-09.cdx
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cAMP

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263707-16-0

>  <URL> (832)
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IDO

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http://www.selleckchem.com/products/incb024360.html

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 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (835)
2891

>  <Formula> (835)
C21H23N5O3S

>  <MolWeight> (835)
425.50402

>  <Cat> (835)
S7605

>  <Name> (835)
Filgotinib£¨GLPG0643)

>  <Synonyms> (835)
N/A

>  <Target> (835)
JAK

>  <Form> (835)
Free Base

>  <CAS> (835)
1206161-97-8

>  <URL> (835)
http://www.selleckchem.com/products/filgotinib.html

$$$$
PFI-3.cdx
csChFnd80/08172013112D

 24 27  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 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
    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  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    3.7900    0.0000 C   0  0  0  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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (836)
2893

>  <Formula> (836)
C19H19N3O2

>  <MolWeight> (836)
321.37306

>  <Cat> (836)
S7315

>  <Name> (836)
PFI-3

>  <Synonyms> (836)
N/A

>  <Target> (836)
Epigenetic Reader Domain

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/pfi-3.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (837)
2897

>  <Formula> (837)
C15H17ClIN3O3

>  <MolWeight> (837)
449.67125

>  <Cat> (837)
S7331

>  <Name> (837)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (837)
N/A

>  <Target> (837)
Rho

>  <Form> (837)
Free Base

>  <CAS> (837)
1469337-95-8

>  <URL> (837)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/08172013112D

 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> (838)
2898

>  <Formula> (838)
C20H17F3N2O4

>  <MolWeight> (838)
406.3551896

>  <Cat> (838)
S7617

>  <Name> (838)
Tasquinimod

>  <Synonyms> (838)
ABR-215050

>  <Target> (838)
HDAC

>  <Form> (838)
Free Base

>  <CAS> (838)
254964-60-8

>  <URL> (838)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
MG 101.cdx
csChFnd80/08172013112D

 28 27  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
    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
    3.6373    4.2000    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (839)
2904

>  <Formula> (839)
C20H37N3O4

>  <MolWeight> (839)
383.52548

>  <Cat> (839)
S7386

>  <Name> (839)
MG-101 (ALLN)

>  <Synonyms> (839)
Calpain inhibitor-1

>  <Target> (839)
Cysteine Protease

>  <Form> (839)
Oxalate

>  <CAS> (839)
110044-82-1

>  <URL> (839)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/08172013112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (840)
2905

>  <Formula> (840)
C13H10O2

>  <MolWeight> (840)
198.2173

>  <Cat> (840)
S7593

>  <Name> (840)
Splitomicin

>  <Synonyms> (840)
N/A

>  <Target> (840)
Sirtuin

>  <Form> (840)
Free Base

>  <CAS> (840)
1384339

>  <URL> (840)
http://www.selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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FGFR

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1254473-64-7

>  <URL> (841)
http://www.selleckchem.com/products/ly2874455.html

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csChFnd80/08172013112D

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URMC-099

>  <Synonyms> (842)
N/A

>  <Target> (842)
Others

>  <Form> (842)
Free Base

>  <CAS> (842)
1229582-33-5

>  <URL> (842)
http://www.selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/08172013112D

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2908

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UMI-77

>  <Synonyms> (843)
N/A

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Bcl-2

>  <Form> (843)
Free Base

>  <CAS> (843)
518303-20-3

>  <URL> (843)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/08172013112D

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2910

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MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (844)
N/A

>  <Target> (844)
Histone Methyltransferase

>  <Form> (844)
Free Base

>  <CAS> (844)
1271738-59-0

>  <URL> (844)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
LY2119620.cdx
csChFnd80/08172013112D

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886047-22-9

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Histone Acetyltransferase

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1622921-15-6

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TGF-beta/Smad

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>  <URL> (847)
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4727-31-5

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    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (850)
2921

>  <Formula> (850)
C25H24N4O2

>  <MolWeight> (850)
412.48366

>  <Cat> (850)
S7208

>  <Name> (850)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (850)
GO 6850

>  <Target> (850)
PKC

>  <Form> (850)
Free Base

>  <CAS> (850)
133052-90-1

>  <URL> (850)
http://www.selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/08172013112D

 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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    0.0000    0.0000    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
    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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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> (851)
2923

>  <Formula> (851)
C17H18ClN3O2

>  <MolWeight> (851)
331.79672

>  <Cat> (851)
S7300

>  <Name> (851)
PJ34 hcl

>  <Synonyms> (851)
N/A

>  <Target> (851)
PARP

>  <Form> (851)
Hydrochloride

>  <CAS> (851)
344458-15-7

>  <URL> (851)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/08172013112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9642    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    4.1617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  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
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (852)
2924

>  <Formula> (852)
C13H15NO2S

>  <MolWeight> (852)
249.3287

>  <Cat> (852)
S7352

>  <Name> (852)
Bay 11-7085

>  <Synonyms> (852)
Bay 11-7083

>  <Target> (852)
I¦ÊB/IKK

>  <Form> (852)
Free Base

>  <CAS> (852)
196309-76-9

>  <URL> (852)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/08172013112D

 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 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (853)
2925

>  <Formula> (853)
C20H16N2OS

>  <MolWeight> (853)
332.41884

>  <Cat> (853)
S7508

>  <Name> (853)
JNK inhibitor IX

>  <Synonyms> (853)
TCS JNK 5a

>  <Target> (853)
JNK

>  <Form> (853)
Free Base

>  <CAS> (853)
312917-14-9

>  <URL> (853)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/08172013112D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    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  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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> (854)
2927

>  <Formula> (854)
C17H27ClN8O5

>  <MolWeight> (854)
458.89988

>  <Cat> (854)
S7419

>  <Name> (854)
Blasticidin S HCl

>  <Synonyms> (854)
Blasticidine S HCl

>  <Target> (854)
DNA/RNA Synthesis

>  <Form> (854)
hydrochloride salt

>  <CAS> (854)
589205

>  <URL> (854)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08172013112D

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>  <Name> (855)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (855)
N/A

>  <Target> (855)
JAK

>  <Form> (855)
Hydrochloride

>  <CAS> (855)
1369761-01-2

>  <URL> (855)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/08172013112D

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CID755673

>  <Synonyms> (856)
N/A

>  <Target> (856)
Others

>  <Form> (856)
Free Base

>  <CAS> (856)
521937-07-5

>  <URL> (856)
http://www.selleckchem.com/products/cid755673.html

$$$$
SB225002.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (857)
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>  <Synonyms> (857)
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>  <Target> (857)
CXCR

>  <Form> (857)
Free Base

>  <CAS> (857)
182498-32-4

>  <URL> (857)
http://www.selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/08172013112D

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S7618

>  <Name> (858)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (858)
N/A

>  <Target> (858)
Histone Methyltransferase

>  <Form> (858)
Free Base

>  <CAS> (858)
1271738-62-5

>  <URL> (858)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
KPT-335.cdx
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CRM1

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Free Base

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1392136-43-4

>  <URL> (859)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

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RBC8

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Others

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Free Base

>  <CAS> (860)
361185-42-4

>  <URL> (860)
http://www.selleckchem.com/products/rbc8.html

$$$$
SP2509.cdx
csChFnd80/08172013112D

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C19H20ClN3O5S

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SP2509

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N/A

>  <Target> (861)
Histone Demethylase

>  <Form> (861)
Free Base

>  <CAS> (861)
1423715-09-6

>  <URL> (861)
http://www.selleckchem.com/products/sp2509.html

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GSK1324726A (I-BET726)

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N/A

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Epigenetic Reader Domain

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Free Base

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1300031-52-0

>  <URL> (862)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
EI1.cdx
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Histone Methyltransferase

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1418308-27-6

>  <URL> (863)
http://www.selleckchem.com/products/ei1.html

$$$$
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M  END
>  <Mol_ID> (864)
2947

>  <Formula> (864)
C22H21N3O3S

>  <MolWeight> (864)
407.48544

>  <Cat> (864)
S7686

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ML141

>  <Synonyms> (864)
CID-2950007

>  <Target> (864)
Rho

>  <Form> (864)
Free Base

>  <CAS> (864)
71203-35-5

>  <URL> (864)
http://www.selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (865)
2949

>  <Formula> (865)
C13H20Cl4N2O3

>  <MolWeight> (865)
394.1215

>  <Cat> (865)
S7612

>  <Name> (865)
PX-478 2HCl

>  <Synonyms> (865)
N/A

>  <Target> (865)
HIF

>  <Form> (865)
Dihydrochlorid

>  <CAS> (865)
685898-44-6

>  <URL> (865)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
YK-4-279.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (866)
2951

>  <Formula> (866)
C17H13Cl2NO4

>  <MolWeight> (866)
366.19542

>  <Cat> (866)
S7679

>  <Name> (866)
YK-4-279

>  <Synonyms> (866)
N/A

>  <Target> (866)
DNA/RNA Synthesis

>  <Form> (866)
Free Base

>  <CAS> (866)
1037184-44-3

>  <URL> (866)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (867)
2952

>  <Formula> (867)
C21H27N7O

>  <MolWeight> (867)
393.48538

>  <Cat> (867)
S7588

>  <Name> (867)
Reversine

>  <Synonyms> (867)
N/A

>  <Target> (867)
Adenosine Receptor

>  <Form> (867)
Free Base

>  <CAS> (867)
656820-32-5

>  <URL> (867)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/08172013112D

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CDK

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Free Base

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377090-84-1

>  <URL> (869)
http://www.selleckchem.com/products/su9516.html

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Piperlongumine.cdx
csChFnd80/08172013112D

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PPLGM

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ROS,CRM

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Free Base

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20069-09-4

>  <URL> (870)
http://www.selleckchem.com/products/piperlongumine.html

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AT13148.cdx
csChFnd80/08172013112D

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N/A

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Akt

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Free Base

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1056901-62-2

>  <URL> (871)
http://www.selleckchem.com/products/at13148.html

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LMK-235.cdx
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HDAC

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1418033-25-6

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http://www.selleckchem.com/products/lmk-235.html

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1222800-79-4

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http://www.selleckchem.com/products/ml324.html

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HDAC

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910462-43-0

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1609960-31-7

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C23H29ClN4O2S

>  <MolWeight> (882)
461.01996

>  <Cat> (882)
S7573

>  <Name> (882)
GSK2830371

>  <Synonyms> (882)
N/A

>  <Target> (882)
Angiogenesis

>  <Form> (882)
Free Base

>  <CAS> (882)
1404456-53-6

>  <URL> (882)
http://www.selleckchem.com/products/gsk2830371.html

$$$$
OF-1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (883)
2973

>  <Formula> (883)
C17H18BrN3O4S

>  <MolWeight> (883)
440.31152

>  <Cat> (883)
S7681

>  <Name> (883)
OF-1

>  <Synonyms> (883)
N/A

>  <Target> (883)
Epigenetic Reader Domain

>  <Form> (883)
Free Base

>  <CAS> (883)
919973-83-4

>  <URL> (883)
http://www.selleckchem.com/products/of-1.html

$$$$
FTI 277 HCl.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (884)
2976

>  <Formula> (884)
C22H30ClN3O3S2

>  <MolWeight> (884)
484.0749

>  <Cat> (884)
S7465

>  <Name> (884)
FTI 277 HCl

>  <Synonyms> (884)
N/A

>  <Target> (884)
Transferase

>  <Form> (884)
hydrochloride salt

>  <CAS> (884)
180977-34-8

>  <URL> (884)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/08172013112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (885)
2977

>  <Formula> (885)
C21H19ClN4O2

>  <MolWeight> (885)
394.85416

>  <Cat> (885)
S7171

>  <Name> (885)
GKT137831

>  <Synonyms> (885)
N/A

>  <Target> (885)
NADPH oxidase

>  <Form> (885)
Free Base

>  <CAS> (885)
1218942-37-0

>  <URL> (885)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (886)
2978

>  <Formula> (886)
C24H28Cl2N2O4

>  <MolWeight> (886)
479.39612

>  <Cat> (886)
S7720

>  <Name> (886)
SBE 13 HCl

>  <Synonyms> (886)
N/A

>  <Target> (886)
PLK

>  <Form> (886)
Hydrochloride

>  <CAS> (886)
1052532-15-6

>  <URL> (886)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/08172013112D

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M  END
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C9H9BrN2O3

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S7722

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Bikinin

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N/A

>  <Target> (887)
GSK-3

>  <Form> (887)
Free Base

>  <CAS> (887)
188011-69-0

>  <URL> (887)
http://www.selleckchem.com/products/bikinin.html

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SD208.cdx
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>  <Formula> (888)
C17H10ClFN6

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352.7529032

>  <Cat> (888)
S7624

>  <Name> (888)
SD-208

>  <Synonyms> (888)
N/A

>  <Target> (888)
TGF-beta/Smad

>  <Form> (888)
Free Base

>  <CAS> (888)
627536-09-8

>  <URL> (888)
http://www.selleckchem.com/products/sd-208.html

$$$$
LFM-A13.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (889)
2982

>  <Formula> (889)
C11H8Br2N2O2

>  <MolWeight> (889)
360.00142

>  <Cat> (889)
S7734

>  <Name> (889)
LFM-A13

>  <Synonyms> (889)
N/A

>  <Target> (889)
BTK

>  <Form> (889)
Free Base

>  <CAS> (889)
244240-24-2

>  <URL> (889)
http://www.selleckchem.com/products/lfm-a13.html

$$$$
XEN445.cdx
csChFnd80/08172013112D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (890)
2983

>  <Formula> (890)
C18H17F3N2O3R

>  <MolWeight> (890)
366.3343896

>  <Cat> (890)
S7457

>  <Name> (890)
XEN445

>  <Synonyms> (890)
N/A

>  <Target> (890)
Lipase

>  <Form> (890)
Free Base

>  <CAS> (890)
1515856-92-4

>  <URL> (890)
http://www.selleckchem.com/products/xen445.html

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>  <Mol_ID> (891)
2984

>  <Formula> (891)
C17H13N5O2

>  <MolWeight> (891)
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>  <Cat> (891)
S7585

>  <Name> (891)
SB-334867

>  <Synonyms> (891)
N/A

>  <Target> (891)
OX Receptor

>  <Form> (891)
Free Base

>  <CAS> (891)
792173-99-0

>  <URL> (891)
http://www.selleckchem.com/products/sb-334867.html

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CCG-1423

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Rho

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Free Base

>  <CAS> (892)
285986-88-1

>  <URL> (892)
http://www.selleckchem.com/products/ccg-1423.html

$$$$
Dovitinib Lactate.cdx
csChFnd80/08172013112D

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Dovitinib (TKI258) Lactate

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N/A

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FLT3

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Lactate

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915769-50-5

>  <URL> (893)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
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2991

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BLZ945

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N/A

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CSF-1R

>  <Form> (894)
Free Base

>  <CAS> (894)
953769-46-5

>  <URL> (894)
http://www.selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/08172013112D

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Cysteine Protease

>  <Form> (895)
Free Base

>  <CAS> (895)
117591-20-5

>  <URL> (895)
http://www.selleckchem.com/products/calpeptin.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/08172013112D

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FGFR

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1265229-25-1

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http://www.selleckchem.com/products/ch5183284-debio-1347.html

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Histone Methyltransferase

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1620401-82-2

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http://www.selleckchem.com/products/unc0379.html

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AhR

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Free Base

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301326-22-7

>  <URL> (898)
http://www.selleckchem.com/products/ch-223191.html

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Histone Demethylase

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1431368-48-7

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M  END
>  <Mol_ID> (901)
2999

>  <Formula> (901)
C22H24F3N3O4

>  <MolWeight> (901)
451.4388696

>  <Cat> (901)
S7540

>  <Name> (901)
SB273005

>  <Synonyms> (901)
N/A

>  <Target> (901)
Integrin

>  <Form> (901)
Free Base

>  <CAS> (901)
205678-31-5

>  <URL> (901)
http://www.selleckchem.com/products/sb273005.html

$$$$
GSK1265744.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (902)
3001

>  <Formula> (902)
C19H17F2N3O5

>  <MolWeight> (902)
405.3521864

>  <Cat> (902)
S7766

>  <Name> (902)
Cabotegravir (GSK744, GSK1265744)

>  <Synonyms> (902)
N/A

>  <Target> (902)
Integrase

>  <Form> (902)
Free Base

>  <CAS> (902)
1051375-10-0

>  <URL> (902)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
EPZ015666.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (903)
3004

>  <Formula> (903)
C20H25N5O3

>  <MolWeight> (903)
383.4442

>  <Cat> (903)
S7748

>  <Name> (903)
EPZ015666

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histone Methyltransferase

>  <Form> (903)
Free Base

>  <CAS> (903)
1616391-65-1

>  <URL> (903)
http://www.selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (904)
3005

>  <Formula> (904)
C22H21N3O3S

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407.48544

>  <Cat> (904)
S7745

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ANA-12

>  <Synonyms> (904)
N/A

>  <Target> (904)
Trk receptor

>  <Form> (904)
Free Base

>  <CAS> (904)
219766-25-3

>  <URL> (904)
http://www.selleckchem.com/products/ana-12.html

$$$$
LB-100.cdx
csChFnd80/08172013112D

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3010

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C13H20N2O4

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S7537

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LB-100

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N/A

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phosphatase

>  <Form> (905)
Free Base

>  <CAS> (905)
1026680-07-8

>  <URL> (905)
http://www.selleckchem.com/products/lb-100.html

$$$$
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1448723-60-1

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M  END
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3023

>  <Formula> (911)
C19H21ClN4

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340.84984

>  <Cat> (911)
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>  <Name> (911)
Liproxstatin-1

>  <Synonyms> (911)
N/A

>  <Target> (911)
Ferroptosis

>  <Form> (911)
Free Base

>  <CAS> (911)
950455-15-9

>  <URL> (911)
http://www.selleckchem.com/products/liproxstatin-1.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (912)
3027

>  <Formula> (912)
C18H17Cl2FN4OS

>  <MolWeight> (912)
427.3231832

>  <Cat> (912)
S7521

>  <Name> (912)
Afuresertib (GSK2110183)

>  <Synonyms> (912)
N/A

>  <Target> (912)
Akt

>  <Form> (912)
Free Base

>  <CAS> (912)
1047644-62-1

>  <URL> (912)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (913)
3028

>  <Formula> (913)
C19H22N6O3S

>  <MolWeight> (913)
414.48138

>  <Cat> (913)
S7798

>  <Name> (913)
GNE-317

>  <Synonyms> (913)
N/A

>  <Target> (913)
PI3K

>  <Form> (913)
Free Base

>  <CAS> (913)
1394076-92-6

>  <URL> (913)
http://www.selleckchem.com/products/gne-317.html

$$$$
LDN-214117.cdx
csChFnd80/08172013112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (914)
3030

>  <Formula> (914)
C25H29N3O3

>  <MolWeight> (914)
419.51606

>  <Cat> (914)
S7627

>  <Name> (914)
LDN-214117

>  <Synonyms> (914)
N/A

>  <Target> (914)
TGF-beta/Smad

>  <Form> (914)
Free Base

>  <CAS> (914)
1627503-67-6

>  <URL> (914)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (915)
3032

>  <Formula> (915)
C19H25ClN6O

>  <MolWeight> (915)
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>  <Cat> (915)
S7793

>  <Name> (915)
Purvalanol A

>  <Synonyms> (915)
N/A

>  <Target> (915)
CDK

>  <Form> (915)
Free Base

>  <CAS> (915)
212844-53-6

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M  END
>  <Mol_ID> (921)
3040

>  <Formula> (921)
C13H10Cl3N5

>  <MolWeight> (921)
342.611

>  <Cat> (921)
S7705

>  <Name> (921)
A-438079 HCl

>  <Synonyms> (921)
N/A

>  <Target> (921)
P2 Receptor

>  <Form> (921)
Hydrochloride

>  <CAS> (921)
899431-18-6

>  <URL> (921)
http://www.selleckchem.com/products/a-438079-hcl.html

$$$$
KNK437.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (922)
3041

>  <Formula> (922)
C13H11NO4

>  <MolWeight> (922)
245.23074

>  <Cat> (922)
S7750

>  <Name> (922)
KNK437

>  <Synonyms> (922)
N/A

>  <Target> (922)
HSP (e.g. HSP90)

>  <Form> (922)
Free Base

>  <CAS> (922)
218924-25-5

>  <URL> (922)
http://www.selleckchem.com/products/knk437.html

$$$$
D 4476.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (923)
3043

>  <Formula> (923)
C23H18N4O3

>  <MolWeight> (923)
398.41402

>  <Cat> (923)
S7642

>  <Name> (923)
D 4476

>  <Synonyms> (923)
N/A

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <CAS> (923)
301836-43-1

>  <URL> (923)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (924)
3046

>  <Formula> (924)
C16H18Cl3N5O2

>  <MolWeight> (924)
418.70542

>  <Cat> (924)
S7808

>  <Name> (924)
AT7519 HCl

>  <Synonyms> (924)
N/A

>  <Target> (924)
CDK

>  <Form> (924)
Hydrochloride

>  <CAS> (924)
902135-91-5

>  <URL> (924)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
GSK J1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (925)
3051

>  <Formula> (925)
C22H23N5O2

>  <MolWeight> (925)
389.45032

>  <Cat> (925)
S7581

>  <Name> (925)
GSK J1

>  <Synonyms> (925)
N/A

>  <Target> (925)
Histone Demethylase

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1613724-42-7

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58749-22-7

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136164-66-4

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83280-65-3

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724741-75-7

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1203494-49-8

>  <URL> (939)
http://www.selleckchem.com/products/dasa-58.html

$$$$
Sotagliflozin (LX4211).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (940)
3080

>  <Formula> (940)
C21H25ClO5S

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424.9382

>  <Cat> (940)
S8103

>  <Name> (940)
Sotagliflozin (LX4211)

>  <Synonyms> (940)
N/A

>  <Target> (940)
SGLT

>  <Form> (940)
Free Base

>  <CAS> (940)
1018899-04-1

>  <URL> (940)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

$$$$
6-Thio-dG.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (941)
3081

>  <Formula> (941)
C10H13N5O3S

>  <MolWeight> (941)
283.30692

>  <Cat> (941)
S7757

>  <Name> (941)
6-Thio-dG

>  <Synonyms> (941)
N/A

>  <Target> (941)
DNA/RNA Synthesis

>  <Form> (941)
Free Base

>  <CAS> (941)
789-61-7

>  <URL> (941)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
Coelenterazine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (942)
3083

>  <Formula> (942)
C26H21N3O3

>  <MolWeight> (942)
423.46324

>  <Cat> (942)
S7777

>  <Name> (942)
Coelenterazine

>  <Synonyms> (942)
N/A

>  <Target> (942)
Others

>  <Form> (942)
Free Base

>  <CAS> (942)
55779-48-1

>  <URL> (942)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (943)
3085

>  <Formula> (943)
C16H18ClNO2

>  <MolWeight> (943)
291.77262

>  <Cat> (943)
S7993

>  <Name> (943)
SKF38393 HCl

>  <Synonyms> (943)
N/A

>  <Target> (943)
Dopamine Receptor

>  <Form> (943)
Hydrochloride

>  <CAS> (943)
62717-42-4

>  <URL> (943)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (944)
3086

>  <Formula> (944)
C15H24Cl2N2

>  <MolWeight> (944)
303.27046

>  <Cat> (944)
S7795

>  <Name> (944)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (944)
N/A

>  <Target> (944)
Histone Demethylase

>  <Form> (944)
Dihydrochloride

>  <CAS> (944)
1431326-61-2

>  <URL> (944)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/08172013112D

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NAMPT

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200484-11-3

>  <URL> (945)
http://www.selleckchem.com/products/gmx1778-chs828.html

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Motolimod (VTX-2337)

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N/A

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TLR

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Free Base

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926927-61-9

>  <URL> (946)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

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175135-47-4

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http://www.selleckchem.com/products/o4i1.html

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1802088-50-1

>  <URL> (948)
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I¦ÊB/IKK

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Free base

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431898-65-6

>  <URL> (954)
http://www.selleckchem.com/products/ps-1145.html

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3105

>  <Formula> (955)
C27H34N4O5

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S7238

>  <Name> (955)
NVP-TNKS656

>  <Synonyms> (955)
N/A

>  <Target> (955)
PARP

>  <Form> (955)
Free Base

>  <CAS> (955)
1419949-20-4

>  <URL> (955)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
D-Luciferin.cdx
csChFnd80/08172013112D

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>  <Formula> (956)
C11H8N2O3S2

>  <MolWeight> (956)
280.32282

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S7763

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D-Luciferin

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <CAS> (956)
2591-17-5

>  <URL> (956)
http://www.selleckchem.com/products/d-luciferin.html

$$$$
LJI308.cdx
csChFnd80/08172013112D

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3107

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C21H18F2N2O2

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368.3766264

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LJI308

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N/A

>  <Target> (957)
S6 Kinase

>  <Form> (957)
Free Base

>  <CAS> (957)
1627709-94-7

>  <URL> (957)
http://www.selleckchem.com/products/lji308.html

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FG-2216.cdx
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3108

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C12H9ClN2O4

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280.66386

>  <Cat> (958)
S7979

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FG-2216

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N/A

>  <Target> (958)
HIF

>  <Form> (958)
Free Base

>  <CAS> (958)
223387-75-5

>  <URL> (958)
http://www.selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (959)
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C7H12N2S2

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PX-12

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N/A

>  <Target> (959)
Thioredoxin

>  <Form> (959)
Free Base

>  <CAS> (959)
141400-58-0

>  <URL> (959)
http://www.selleckchem.com/products/px-12.html

$$$$
Ozanimod.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (960)
3113

>  <Formula> (960)
C23H24N4O3

>  <MolWeight> (960)
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>  <Cat> (960)
S7952

>  <Name> (960)
Ozanimod (RPC1063)

>  <Synonyms> (960)
N/A

>  <Target> (960)
S1P Receptor

>  <Form> (960)
Free Base

>  <CAS> (960)
1306760-87-1

>  <URL> (960)
http://www.selleckchem.com/products/ozanimod-rpc1063.html

$$$$
SGC707.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (961)
3114

>  <Formula> (961)
C16H18N4O2

>  <MolWeight> (961)
298.33972

>  <Cat> (961)
S7832

>  <Name> (961)
SGC707

>  <Synonyms> (961)
N/A

>  <Target> (961)
Histone Methyltransferase

>  <Form> (961)
Free Base

>  <CAS> (961)
1687736-54-4

>  <URL> (961)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/08172013112D

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3116

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C12H15N3O4

>  <MolWeight> (962)
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>  <Cat> (962)
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NSC59984

>  <Synonyms> (962)
N/A

>  <Target> (962)
p53

>  <Form> (962)
Free Base

>  <CAS> (962)
803647-40-7

>  <URL> (962)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/08172013112D

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>  <Formula> (963)
C21H28FN3O7

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>  <Cat> (963)
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>  <Name> (963)
Z-VAD(OH)-FMK

>  <Synonyms> (963)
N/A

>  <Target> (963)
Caspase

>  <Form> (963)
Free Base

>  <CAS> (963)
161401-82-7

>  <URL> (963)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/08172013112D

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ROCK

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911417-87-3

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http://www.selleckchem.com/products/kd025-(slx-2119).html

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Hydroxylase

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Free Base

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199666-03-0

>  <URL> (966)
http://www.selleckchem.com/products/ro-61-8048.html

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1198097-97-0

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GSK2879552 2HCl

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Histone Demethylase

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1401966-69-5

>  <URL> (968)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

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csChFnd80/08172013112D

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M  END
>  <Mol_ID> (969)
3125

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C18H15N7O

>  <MolWeight> (969)
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>  <Cat> (969)
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SCH58261

>  <Synonyms> (969)
N/A

>  <Target> (969)
Adenosine Receptor

>  <Form> (969)
Free Base

>  <CAS> (969)
160098-96-4

>  <URL> (969)
http://www.selleckchem.com/products/sch58261.html

$$$$
STA-21.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (970)
3127

>  <Formula> (970)
C19H14O4

>  <MolWeight> (970)
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>  <Cat> (970)
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>  <Name> (970)
STA-21

>  <Synonyms> (970)
N/A

>  <Target> (970)
STAT

>  <Form> (970)
Free Base

>  <CAS> (970)
111540-00-2

>  <URL> (970)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08172013112D

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3129

>  <Formula> (971)
C19H27N3O6

>  <MolWeight> (971)
393.43418

>  <Cat> (971)
S8171

>  <Name> (971)
Daprodustat (GSK1278863)

>  <Synonyms> (971)
N/A

>  <Target> (971)
HIF

>  <Form> (971)
Free Base

>  <CAS> (971)
960539-70-2

>  <URL> (971)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08172013112D

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3130

>  <Formula> (972)
C17H25N3O

>  <MolWeight> (972)
287.3999

>  <Cat> (972)
S8112

>  <Name> (972)
MS023

>  <Synonyms> (972)
N/A

>  <Target> (972)
Histone Methyltransferase

>  <Form> (972)
Free Base

>  <CAS> (972)
1831110-54-3

>  <URL> (972)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (973)
3131

>  <Formula> (973)
C21H27N5O3

>  <MolWeight> (973)
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>  <Cat> (973)
S7886

>  <Name> (973)
CC-223

>  <Synonyms> (973)
N/A

>  <Target> (973)
mTOR

>  <Form> (973)
Free Base

>  <CAS> (973)
1228013-30-6

>  <URL> (973)
http://www.selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (974)
3134

>  <Formula> (974)
C5H13BClNO4S

>  <MolWeight> (974)
229.49002

>  <Cat> (974)
S7929

>  <Name> (974)
BEC Hydrochloride

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
hydrochloride salt

>  <CAS> (974)
222638-67-7

>  <URL> (974)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (975)
3136

>  <Formula> (975)
C29H33NO5

>  <MolWeight> (975)
475.57602

>  <Cat> (975)
S7911

>  <Name> (975)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (975)
N/A

>  <Target> (975)
PD-1/PD-L1

>  <Form> (975)
Free Base

>  <CAS> (975)
1675201-83-8

>  <URL> (975)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (976)
3137

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C22H21F2N3O

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>  <Name> (976)
LJH685

>  <Synonyms> (976)
N/A

>  <Target> (976)
S6 Kinase

>  <Form> (976)
Free Base

>  <CAS> (976)
1627710-50-2

>  <URL> (976)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (977)
3138

>  <Formula> (977)
C18H16Cl2F2N4O2

>  <MolWeight> (977)
429.2480464

>  <Cat> (977)
S7492

>  <Name> (977)
Uprosertib (GSK2141795)

>  <Synonyms> (977)
GSK795

>  <Target> (977)
Akt

>  <Form> (977)
Free Base

>  <CAS> (977)
1047634-65-0

>  <URL> (977)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08172013112D

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>  <Formula> (978)
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>  <Name> (978)
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>  <Synonyms> (978)
N/A

>  <Target> (978)
Wnt/beta-catenin

>  <Form> (978)
Hydrochloride

>  <CAS> (978)
853220-52-7(free-base)

>  <URL> (978)
http://www.selleckchem.com/products/wnt-agonist-1.html

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3140

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C20H23N2NaO5S

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426.46179

>  <Cat> (979)
S7809

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MCC950(CP-456773)

>  <Synonyms> (979)
CP-456773

>  <Target> (979)
Others

>  <Form> (979)
Free Base

>  <CAS> (979)
256373-96-3

>  <URL> (979)
http://www.selleckchem.com/products/mcc950-sodium-salt.html

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ON123300

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N/A

>  <Target> (980)
CDK

>  <Form> (980)
Free Base

>  <CAS> (980)
1357470-29-1

>  <URL> (980)
http://www.selleckchem.com/products/on123300.html

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1527473-33-1

>  <URL> (981)
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71145-03-4

>  <URL> (982)
http://www.selleckchem.com/products/bay-k-8644.html

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1383716-33-3

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1645286-75-4

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http://www.selleckchem.com/products/az6102.html

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122520-85-8

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Kenpaullone.cdx
csChFnd80/08172013112D

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EPZ015866, GSK3203591

>  <Target> (988)
Histone Methyltransferase

>  <Form> (988)
Free Base

>  <CAS> (988)
1616391-87-7

>  <URL> (988)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

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AS1842856

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N/A

>  <Target> (989)
Others

>  <Form> (989)
Free Base

>  <CAS> (989)
836620-48-5

>  <URL> (989)
http://www.selleckchem.com/products/as1842856.html

$$$$
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I-BRD9 (GSK602)

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GSK602

>  <Target> (990)
Epigenetic Reader Domain

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Free Base

>  <CAS> (990)
1714146-59-4

>  <URL> (990)
http://www.selleckchem.com/products/i-brd9-gsk602.html

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VPS34-IN2

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Autophagy

>  <Form> (991)
Free Base

>  <CAS> (991)
1383716-40-2

>  <URL> (991)
http://www.selleckchem.com/products/pik-iii.html

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S1P Receptor

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854107-55-4

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http://www.selleckchem.com/products/ponesimod-act-128800.html

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N/A

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TRPV

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Free Base

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472981-92-3

>  <URL> (998)
http://www.selleckchem.com/products/sb366791.html

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CDK

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2163056-91-3

>  <URL> (999)
http://www.selleck.cn/products/bi-1347.html

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2098902-68-0

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A   35
xHCl
M  END
>  <Mol_ID> (1,002)
3184

>  <Formula> (1,002)
C26H36N6O2R

>  <MolWeight> (1,002)
464.60304

>  <Cat> (1,002)
S7948

>  <Name> (1,002)
MRT67307 HCl

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
I¦ÊB/IKK

>  <Form> (1,002)
hydrochloride

>  <CAS> (1,002)
1190378-57-4 (free-base)

>  <URL> (1,002)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/08172013112D

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A   33
XHCl
M  END
>  <Mol_ID> (1,003)
3185

>  <Formula> (1,003)
C25H34N6OR

>  <MolWeight> (1,003)
434.57706

>  <Cat> (1,003)
S7949

>  <Name> (1,003)
MRT68921 HCl

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Autophagy

>  <Form> (1,003)
hydrochloride

>  <CAS> (1,003)
1190379-70-4 (free base)

>  <URL> (1,003)
http://www.selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,004)
3186

>  <Formula> (1,004)
C23H14ClFN2O2

>  <MolWeight> (1,004)
404.8208632

>  <Cat> (1,004)
S8181

>  <Name> (1,004)
SBI-0640756

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
N/A

>  <URL> (1,004)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
DEET.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,005)
3187

>  <Formula> (1,005)
C12H17NO

>  <MolWeight> (1,005)
191.26948

>  <Cat> (1,005)
S4521

>  <Name> (1,005)
DEET

>  <Synonyms> (1,005)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,005)
Antifection

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
134-62-3

>  <URL> (1,005)
http://www.selleckchem.com/products/deet.html

$$$$
BI-78D3.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,006)
3188

>  <Formula> (1,006)
C13H9N5O5S2

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379.37106

>  <Cat> (1,006)
S8201

>  <Name> (1,006)
BI-78D3

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
JNK

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
883065-90-5

>  <URL> (1,006)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
FCCP.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,007)
3189

>  <Formula> (1,007)
C10H5F3N4O

>  <MolWeight> (1,007)
254.1681096

>  <Cat> (1,007)
S8276

>  <Name> (1,007)
FCCP

>  <Synonyms> (1,007)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,007)
ATPase

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
370-86-5

>  <URL> (1,007)
http://www.selleckchem.com/products/fccp.html

$$$$
PF-8380.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,008)
3192

>  <Formula> (1,008)
C22H21Cl2N3O5

>  <MolWeight> (1,008)
478.32524

>  <Cat> (1,008)
S8218

>  <Name> (1,008)
PF-8380

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
PDE

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
1144035-53-9

>  <URL> (1,008)
http://www.selleckchem.com/products/pf-8380.html

$$$$
m-Tolyl acetate.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,009)
3194

>  <Formula> (1,009)
C9H10O2

>  <MolWeight> (1,009)
150.1745

>  <Cat> (1,009)
S4573

>  <Name> (1,009)
m-Tolyl acetate

>  <Synonyms> (1,009)
3-Methylphenylacetate, m-Cresyl acetate, Acetic acid m-tolyl ester

>  <Target> (1,009)
Others

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
122-46-3

>  <URL> (1,009)
http://www.selleckchem.com/products/m-tolyl-acetate.html

$$$$
IC261.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,010)
3195

>  <Formula> (1,010)
C18H17NO4

>  <MolWeight> (1,010)
311.33188

>  <Cat> (1,010)
S8237

>  <Name> (1,010)
IC261

>  <Synonyms> (1,010)
SU-5607

>  <Target> (1,010)
Casein Kinase

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
186611-52-9

>  <URL> (1,010)
http://www.selleckchem.com/products/ic261.html

$$$$
BI-7273.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,011)
3196

>  <Formula> (1,011)
C20H23N3O3

>  <MolWeight> (1,011)
353.41492

>  <Cat> (1,011)
S8179

>  <Name> (1,011)
BI-7273

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Epigenetic Reader Domain

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
1883429-21-7

>  <URL> (1,011)
http://www.selleckchem.com/products/bi-7273.html

$$$$
MI-136.cdx
csChFnd80/08172013112D

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1628316-74-4

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Histone Methyltransferase

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1527503-11-2

>  <URL> (1,014)
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N/A
N/A

>  <Target> (1,016)
Adenosine Receptor

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
139180-30-6

>  <URL> (1,016)
http://www.selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,017)
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>  <Formula> (1,017)
C22H27ClN2O3

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402.91438

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S7999

>  <Name> (1,017)
SKF96365

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Calcium Channel

>  <Form> (1,017)
Hydrochloride

>  <CAS> (1,017)
130495-35-1

>  <URL> (1,017)
http://www.selleckchem.com/products/skf96365.html

$$$$
NQDI-1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,018)
3213

>  <Formula> (1,018)
C19H13NO4

>  <MolWeight> (1,018)
319.31082

>  <Cat> (1,018)
S8289

>  <Name> (1,018)
NQDI-1

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Caspase

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
175026-96-7

>  <URL> (1,018)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/08172013112D

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3215

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C11H14N4O4

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S8095

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Tubercidin

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7-deaza-adenosine

>  <Target> (1,019)
DNA/RNA Synthesis

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Free Base

>  <CAS> (1,019)
69-33-0

>  <URL> (1,019)
http://www.selleckchem.com/products/tubercidin.html

$$$$
IMR-1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,020)
3224

>  <Formula> (1,020)
C15H15NO5S2

>  <MolWeight> (1,020)
353.4133

>  <Cat> (1,020)
S8280

>  <Name> (1,020)
IMR-1

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Gamma-secretase

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
310456-65-6

>  <URL> (1,020)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,021)
3225

>  <Formula> (1,021)
C21H22N4O2

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362.42498

>  <Cat> (1,021)
S8248

>  <Name> (1,021)
IQ-1

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Wnt/beta-catenin

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
331001-62-8

>  <URL> (1,021)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,022)
3226

>  <Formula> (1,022)
C11H13IN4O4

>  <MolWeight> (1,022)
392.14979

>  <Cat> (1,022)
S8314

>  <Name> (1,022)
5-Iodotubercidin

>  <Synonyms> (1,022)
NSC 113939, 5-ITu

>  <Target> (1,022)
Adenosine Receptor

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
24386-93-4

>  <URL> (1,022)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,023)
3233

>  <Formula> (1,023)
C18H27N3O6S3

>  <MolWeight> (1,023)
477.61848

>  <Cat> (1,023)
S7762

>  <Name> (1,023)
TRx0237 (LMTX) mesylate

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Microtubule Associated

>  <Form> (1,023)
Dimesylate

>  <CAS> (1,023)
1236208-20-0

>  <URL> (1,023)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
CCF642.cdx
csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,024)
3236

>  <Formula> (1,024)
C15H10N2O4S3

>  <MolWeight> (1,024)
378.4459

>  <Cat> (1,024)
S8281

>  <Name> (1,024)
CCF642

>  <Synonyms> (1,024)
AC1LYELL

>  <Target> (1,024)
Thioredoxin

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
346640-08-2

>  <URL> (1,024)
http://www.selleckchem.com/products/ccf642.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,025)
3239

>  <Formula> (1,025)
C15H10O4

>  <MolWeight> (1,025)
254.2375

>  <Cat> (1,025)
S8319

>  <Name> (1,025)
7,8-Dihydroxyflavone

>  <Synonyms> (1,025)
7,8-DHF

>  <Target> (1,025)
Trk receptor

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
38183-03-8

>  <URL> (1,025)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,026)
3242

>  <Formula> (1,026)
C13H7Cl2N3O

>  <MolWeight> (1,026)
292.12018

>  <Cat> (1,026)
S8323

>  <Name> (1,026)
ITSA-1 (ITSA1)

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
HDAC

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
200626-61-5

>  <URL> (1,026)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
MLR-1023.cdx
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M  END
>  <Mol_ID> (1,031)
3254

>  <Formula> (1,031)
C11H11N3O3S

>  <MolWeight> (1,031)
265.28834

>  <Cat> (1,031)
S8326

>  <Name> (1,031)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
DNA/RNA Synthesis

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
482333-74-4

>  <URL> (1,031)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,032)
3255

>  <Formula> (1,032)
C9H15NO3

>  <MolWeight> (1,032)
185.2203

>  <Cat> (1,032)
S7723

>  <Name> (1,032)
PRIMA-1

>  <Synonyms> (1,032)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,032)
p53

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
5608-24-2

>  <URL> (1,032)
http://www.selleckchem.com/products/prima-1.html

$$$$
SQ22536.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,033)
3256

>  <Formula> (1,033)
C9H11N5O

>  <MolWeight> (1,033)
205.21654

>  <Cat> (1,033)
S8283

>  <Name> (1,033)
SQ22536

>  <Synonyms> (1,033)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (1,033)
cAMP

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
17318-31-9

>  <URL> (1,033)
http://www.selleckchem.com/products/sq22536.html

$$$$
MK-4101.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,034)
3262

>  <Formula> (1,034)
C24H24F5N5O

>  <MolWeight> (1,034)
493.472276

>  <Cat> (1,034)
S8200

>  <Name> (1,034)
MK-4101

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Hedgehog/Smoothened

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
935273-79-3

>  <URL> (1,034)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/08172013112D

 27 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,035)
3263

>  <Formula> (1,035)
C12H15N2O11V

>  <MolWeight> (1,035)
414.1958

>  <Cat> (1,035)
S8174

>  <Name> (1,035)
VO-Ohpic trihydrate

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Others

>  <Form> (1,035)
trihydrate

>  <CAS> (1,035)
476310-60-8

>  <URL> (1,035)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,036)
3266

>  <Formula> (1,036)
C8H12O4

>  <MolWeight> (1,036)
172.17848

>  <Cat> (1,036)
S4712

>  <Name> (1,036)
Diethylmaleate

>  <Target> (1,036)
Others

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
141-05-9

>  <URL> (1,036)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/08172013112D

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1942114-09-1

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Shikonin.cdx
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Free Base

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517-89-5

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

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KYA1797K.cdx
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KYA1797K

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Wnt/beta-catenin

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potassium salt

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1956356-56-1

>  <URL> (1,039)
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AZD8835.cdx
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PI3K

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1620576-64-8

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Necrosulfonamide

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N/A

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Others

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Free Base

>  <CAS> (1,041)
1360614-48-7

>  <URL> (1,041)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
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BAY-61-3606

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Syk

>  <Form> (1,042)
dihydrochloride

>  <CAS> (1,042)
648903-57-5

>  <URL> (1,042)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
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RK-33

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>  <Target> (1,043)
DNA/RNA Synthesis

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
1070773-09-9

>  <URL> (1,043)
http://www.selleckchem.com/products/rk-33.html

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>  <CAS> (1,044)
2012607-27-9

>  <URL> (1,044)
http://www.selleckchem.com/products/wnk463.html

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1790895-25-8

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Telomerase

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methyl sulfate

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390362-78-4

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EGFR

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113104-25-9

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CXCR

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874911-96-3

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1271022-90-2

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    9.6995    6.3000    0.0000 O   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
    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
   10.9119    2.8000    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    9.6995    0.7000    0.0000 O   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
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22  1  1  0  0  0  0
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 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,050)
3287

>  <Formula> (1,050)
C23H22O6

>  <MolWeight> (1,050)
394.41718

>  <Cat> (1,050)
S8132

>  <Name> (1,050)
Deguelin

>  <Synonyms> (1,050)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,050)
Akt

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
522-17-8

>  <URL> (1,050)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
3288

>  <Formula> (1,051)
C4H9NO2

>  <MolWeight> (1,051)
103.11976

>  <Cat> (1,051)
S4700

>  <Name> (1,051)
4-Aminobutyric acid

>  <Synonyms> (1,051)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,051)
GABA Receptor

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
20791

>  <URL> (1,051)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
3289

>  <Formula> (1,052)
C3H7NO2

>  <MolWeight> (1,052)
89.09318

>  <Cat> (1,052)
S4702

>  <Name> (1,052)
Sarcosine

>  <Synonyms> (1,052)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,052)
NMDAR

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
107-97-1

>  <URL> (1,052)
http://www.selleckchem.com/products/sarcosine.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/08172013112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  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
  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
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 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
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 27 22  1  0  0  0  0
 24 28  1  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
M  END
>  <Mol_ID> (1,053)
3295

>  <Formula> (1,053)
C22H15F3N4O2

>  <MolWeight> (1,053)
424.3753096

>  <Cat> (1,053)
S8189

>  <Name> (1,053)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
VEGFR

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
861875-60-7

>  <URL> (1,053)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
CPI-637.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,054)
3297

>  <Formula> (1,054)
C22H22N6O

>  <MolWeight> (1,054)
386.44968

>  <Cat> (1,054)
S8190

>  <Name> (1,054)
CPI-637

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Epigenetic Reader Domain

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
1884712-47-3

>  <URL> (1,054)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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546-43-0

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909089-13-0

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1909226-00-1

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1639042-08-2

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537034-17-6

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>  <Mol_ID> (1,065)
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>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Calcium Channel

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
223499-30-7

>  <URL> (1,065)
http://www.selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,066)
3319

>  <Formula> (1,066)
C14H24Cl2N4O2

>  <MolWeight> (1,066)
351.27196

>  <Cat> (1,066)
S8370

>  <Name> (1,066)
BGP-15 2HCl

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
PARP

>  <Form> (1,066)
dihydrochloride

>  <CAS> (1,066)
66611-37-8

>  <URL> (1,066)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,067)
3320

>  <Formula> (1,067)
C17H9Cl2N3O2

>  <MolWeight> (1,067)
358.17826

>  <Cat> (1,067)
S8249

>  <Name> (1,067)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,067)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,067)
Hedgehog/Smoothened

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
302803-72-1

>  <URL> (1,067)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,068)
3321

>  <Formula> (1,068)
C26H24N8O2

>  <MolWeight> (1,068)
480.52116

>  <Cat> (1,068)
S8362

>  <Name> (1,068)
ARRY-380 (ONT-380)

>  <Synonyms> (1,068)
Tucatinib

>  <Target> (1,068)
HER2

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
937263-43-9

>  <URL> (1,068)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,069)
3322

>  <Formula> (1,069)
C16H15ClN4O

>  <MolWeight> (1,069)
314.7695

>  <Cat> (1,069)
S8287

>  <Name> (1,069)
CPI-455 HCl

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
Histone Demethylase

>  <Form> (1,069)
hydrochloride

>  <CAS> (1,069)
1628208-23-0(free base)

>  <URL> (1,069)
http://www.selleckchem.com/products/cpi-455.html

$$$$
GDC-0084.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,070)
3324

>  <Formula> (1,070)
C18H22N8O2

>  <MolWeight> (1,070)
382.41968

>  <Cat> (1,070)
S8163

>  <Name> (1,070)
GDC-0084

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
PI3K

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
1382979-44-3

>  <URL> (1,070)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,071)
3326

>  <Formula> (1,071)
C19H31N3O6

>  <MolWeight> (1,071)
397.46594

>  <Cat> (1,071)
S7420

>  <Name> (1,071)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,071)
Cathepsin B Inhibitor IV

>  <Target> (1,071)
Cysteine Protease

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
147859-80-1

>  <URL> (1,071)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,072)
3327

>  <Formula> (1,072)
C13H18N2O5S

>  <MolWeight> (1,072)
314.35742

>  <Cat> (1,072)
S8433

>  <Name> (1,072)
NS-398 (NS398)

>  <Synonyms> (1,072)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,072)
COX

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
123653-11-2

>  <URL> (1,072)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,073)
3328

>  <Formula> (1,073)
C15H18ClIN2O2S

>  <MolWeight> (1,073)
452.73809

>  <Cat> (1,073)
S8388

>  <Name> (1,073)
ML-7 HCl

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
hydrochloride

>  <CAS> (1,073)
110448-33-4

>  <URL> (1,073)
http://www.selleckchem.com/products/ml-7.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,074)
3330

>  <Formula> (1,074)
C15H18ClNaO4

>  <MolWeight> (1,074)
320.74379

>  <Cat> (1,074)
S8244

>  <Name> (1,074)
Etomoxir (Na salt)

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Transferase

>  <Form> (1,074)
sodium salt

>  <CAS> (1,074)
828934-41-4

>  <URL> (1,074)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/08172013112D

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Others

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Free Base

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1316695-35-8

>  <URL> (1,079)
http://www.selleckchem.com/products/lm10.html

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S8334

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XMU-MP-1

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N/A

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Hippo pathway

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Free Base

>  <URL> (1,080)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08172013112D

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p53

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Free Base

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5291-32-7

>  <URL> (1,081)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/08172013112D

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3341

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C15H26Cl2N2O

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MS049

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Histone Methyltransferase

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dihydrochloride

>  <CAS> (1,082)
1502816-23-0(free base)

>  <URL> (1,082)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/08172013112D

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3342

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>  <Name> (1,083)
CeMMEC1 HCl

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
DNA/RNA Synthesis

>  <Form> (1,083)
hydrochloride

>  <CAS> (1,083)
440662-09-9(free base)

>  <URL> (1,083)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/08172013112D

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C21H20N2O3S

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>  <Name> (1,084)
ZINC00881524 (ROCK inhibitor)

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>  <Target> (1,084)
ROCK

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Free Base

>  <CAS> (1,084)
557782-81-7

>  <URL> (1,084)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
STO-609.cdx
csChFnd80/08172013112D

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Osilodrostat

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Hydroxylase

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928134-65-0

>  <URL> (1,093)
http://www.selleckchem.com/products/lci699.html

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C20H19FN4O2S

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GSK583

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NF-¦ÊB

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Free Base

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1346547-00-9

>  <URL> (1,094)
http://www.selleckchem.com/products/gsk583.html

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C23H17FN6O2

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>  <Name> (1,095)
TAK-063

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Balipodect

>  <Target> (1,095)
PDE

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
1238697-26-1

>  <URL> (1,095)
http://www.selleckchem.com/products/tak-063.html

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1400W.cdx
csChFnd80/08172013112D

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C10H17Cl2N3

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S8337

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1400W 2HCl

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N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,096)
Others

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dihydrochloride

>  <CAS> (1,096)
214358-33-5

>  <URL> (1,096)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,097)
3362

>  <Formula> (1,097)
C27H25ClN6

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>  <Cat> (1,097)
S8339

>  <Name> (1,097)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,097)
Miransertib

>  <Target> (1,097)
Akt

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hydrochloride

>  <CAS> (1,097)
1313883-00-9

>  <URL> (1,097)
http://www.selleckchem.com/products/arq-092.html

$$$$
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M  END
>  <Mol_ID> (1,098)
3364

>  <Formula> (1,098)
C21H25N7O

>  <MolWeight> (1,098)
391.4695

>  <Cat> (1,098)
S8456

>  <Name> (1,098)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
PI3K

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
1383716-46-8

>  <URL> (1,098)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,099)
3365

>  <Formula> (1,099)
C13H12N6O2

>  <MolWeight> (1,099)
284.27338

>  <Cat> (1,099)
S8402

>  <Name> (1,099)
KRIBB11

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
HSP (e.g. HSP90)

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
342639-96-7

>  <URL> (1,099)
http://www.selleckchem.com/products/kribb11.html

$$$$
OTS514.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,100)
3367

>  <Formula> (1,100)
C21H21ClN2O2S

>  <MolWeight> (1,100)
400.92164

>  <Cat> (1,100)
S7652

>  <Name> (1,100)
OTS514 hydrochloride

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
TOPK

>  <Form> (1,100)
hydrochloride

>  <CAS> (1,100)
1338540-63-8(free base)

>  <URL> (1,100)
http://www.selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,101)
3368

>  <Formula> (1,101)
C19H19ClN6O

>  <MolWeight> (1,101)
382.84676

>  <Cat> (1,101)
S7740

>  <Name> (1,101)
SAR-020106

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Chk

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
1184843-57-9

>  <URL> (1,101)
http://www.selleckchem.com/products/sar-020106.html

$$$$
Importazole.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,102)
3369

>  <Formula> (1,102)
C20H22N4

>  <MolWeight> (1,102)
318.41548

>  <Cat> (1,102)
S8446

>  <Name> (1,102)
Importazole

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
Others

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
662163-81-7

>  <URL> (1,102)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,103)
3371

>  <Formula> (1,103)
C5H6BrN3O5

>  <MolWeight> (1,103)
268.02224

>  <Cat> (1,103)
S8405

>  <Name> (1,103)
RRx-001

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Dehydrogenase

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
925206-65-1

>  <URL> (1,103)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,104)
3372

>  <Formula> (1,104)
C19H16N2O3

>  <MolWeight> (1,104)
320.34194

>  <Cat> (1,104)
S8429

>  <Name> (1,104)
PNU-74654

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Wnt/beta-catenin

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
113906-27-7

>  <URL> (1,104)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,105)
3373

>  <Formula> (1,105)
C17H20N6O2

>  <MolWeight> (1,105)
340.3797

>  <Cat> (1,105)
S8275

>  <Name> (1,105)
eFT-508 (eFT508)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
MNK

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
1849590-01-7

>  <URL> (1,105)
http://www.selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,106)
3374

>  <Formula> (1,106)
C14H17Cl2N5O4S

>  <MolWeight> (1,106)
422.28688

>  <Cat> (1,106)
S8457

>  <Name> (1,106)
UK-371804 HCl

>  <Synonyms> (1,106)
UK-371804 HCl

>  <Target> (1,106)
Serine Protease

>  <Form> (1,106)
hydrochloride

>  <CAS> (1,106)
256476-36-5

>  <URL> (1,106)
http://www.selleckchem.com/products/uk-371804-hcl.html

$$$$
LY2857785.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,112)
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>  <Formula> (1,112)
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>  <Name> (1,112)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
BTK

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hydrochloride

>  <CAS> (1,112)
1439901-97-9

>  <URL> (1,112)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
YC-1.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,113)
3391

>  <Formula> (1,113)
C19H16N2O2

>  <MolWeight> (1,113)
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>  <Cat> (1,113)
S7958

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Lificiguat(YC-1)

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
HIF

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
170632-47-0

>  <URL> (1,113)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,114)
3392

>  <Formula> (1,114)
C15H18O2

>  <MolWeight> (1,114)
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>  <Cat> (1,114)
S8291

>  <Name> (1,114)
Atractylenolide I

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Immunology & Inflammation related

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
73069-13-3
73069-13-3

>  <URL> (1,114)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,115)
3393

>  <Formula> (1,115)
C22H19F2N3O4S

>  <MolWeight> (1,115)
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>  <Cat> (1,115)
S8400

>  <Name> (1,115)
ABBV-075 (Mivebresib)

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Epigenetic Reader Domain

>  <Form> (1,115)
Free Base

>  <CAS> (1,115)
1445993-26-9

>  <URL> (1,115)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
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csChFnd80/08172013112D

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1140964-99-3

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>  <Formula> (1,121)
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>  <MolWeight> (1,121)
443.45464

>  <Cat> (1,121)
S8443

>  <Name> (1,121)
MK-8617

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
HIF

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (1,121)
http://www.selleckchem.com/products/mk-8617.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,122)
3402

>  <Formula> (1,122)
C26H31ClN6O2

>  <MolWeight> (1,122)
495.01634

>  <Cat> (1,122)
S7824

>  <Name> (1,122)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
EGFR

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
1508250-71-2

>  <URL> (1,122)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,123)
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>  <Formula> (1,123)
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>  <MolWeight> (1,123)
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>  <Cat> (1,123)
S8434

>  <Name> (1,123)
B02

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
DNA/RNA Synthesis

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
1290541-46-6

>  <URL> (1,123)
http://www.selleckchem.com/products/b02.html

$$$$
CC-930.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,124)
3405

>  <Formula> (1,124)
C21H24ClF3N6O2

>  <MolWeight> (1,124)
484.9024696

>  <Cat> (1,124)
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>  <Name> (1,124)
Tanzisertib(CC-930)

>  <Synonyms> (1,124)
JNK-930|JNKI-1

>  <Target> (1,124)
JNK

>  <Form> (1,124)
hydrochloride

>  <CAS> (1,124)
899805-25-5 (free base)

>  <URL> (1,124)
http://www.selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/08172013112D

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413611-93-5

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664969-54-4

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csChFnd80/08172013112D

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1943733-16-1

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VLX1570.cdx
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BACE2 ,BACE1

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free base

>  <CAS> (1,142)
1286770-55-5

>  <URL> (1,142)
http://www.selleckchem.com/products/verubecestat.html

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A-196.cdx
csChFnd80/08172013112D

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>  <Formula> (1,143)
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>  <Target> (1,143)
SUV420H1,SUV420H2

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free base

>  <CAS> (1,143)
1982372-88-2

>  <URL> (1,143)
http://www.selleckchem.com/products/a-196.html

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AD80.cdx
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>  <Target> (1,144)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (1,144)
free base

>  <CAS> (1,144)
1384071-99-1

>  <URL> (1,144)
http://www.selleckchem.com/products/ad80.html

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SGC2085.cdx
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>  <Cat> (1,145)
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CARM1

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free base

>  <CAS> (1,145)
1821908-48-8

>  <URL> (1,145)
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free base

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no

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human RIP1

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1622848-92-3

>  <URL> (1,153)
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1268454-23-4

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28166-41-8

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1420290-99-8

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Autophinib.cdx
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autophagy

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1644443-47-9

>  <URL> (1,164)
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Ezh2 (wild-type),EZH2 Y641N

>  <Form> (1,170)
free base

>  <CAS> (1,170)
1616287-82-1

>  <URL> (1,170)
http://www.selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,171)
3484

>  <Formula> (1,171)
C24H27N3O2

>  <MolWeight> (1,171)
389.49008

>  <Cat> (1,171)
S8420

>  <Name> (1,171)
R-IMPP

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
PCSK9 

>  <Form> (1,171)
free base

>  <CAS> (1,171)
no cas

>  <URL> (1,171)
http://www.selleckchem.com/products/r-impp.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,172)
3486

>  <Formula> (1,172)
C20H14ClN3O2

>  <MolWeight> (1,172)
363.79706

>  <Cat> (1,172)
S8632

>  <Name> (1,172)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
Chk2

>  <Form> (1,172)
free base

>  <CAS> (1,172)
516480-79-8

>  <URL> (1,172)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,173)
3487

>  <Formula> (1,173)
C22H27N7O2S

>  <MolWeight> (1,173)
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>  <Cat> (1,173)
S8534

>  <Name> (1,173)
LY3214996

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
ERK1,ERK2

>  <Form> (1,173)
free base

>  <CAS> (1,173)
1951483-29-6

>  <URL> (1,173)
http://www.selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,174)
3490

>  <Formula> (1,174)
C16H12FN5O

>  <MolWeight> (1,174)
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>  <Cat> (1,174)
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>  <Name> (1,174)
A2AR antagonist 1

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
A2AR,A1R

>  <Form> (1,174)
free base

>  <CAS> (1,174)
443103-97-7

>  <URL> (1,174)
http://www.selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,175)
3491

>  <Formula> (1,175)
C2H6N2RS

>  <MolWeight> (1,175)
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>  <Cat> (1,175)
S3631

>  <Name> (1,175)
(S)-Methylisothiourea sulfate

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
iNOS

>  <Form> (1,175)
sulfate

>  <CAS> (1,175)
867-44-7

>  <URL> (1,175)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,176)
3492

>  <Formula> (1,176)
C20H18N4O2S2

>  <MolWeight> (1,176)
410.51252

>  <Cat> (1,176)
S8588

>  <Name> (1,176)
ACSS2 inhibitor

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
ACSS2

>  <Form> (1,176)
free base

>  <CAS> (1,176)
508186-14-9

>  <URL> (1,176)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,177)
3493

>  <Formula> (1,177)
C3H17Na2O11P

>  <MolWeight> (1,177)
306.113781

>  <Cat> (1,177)
S3620

>  <Name> (1,177)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
phosphotase

>  <Form> (1,177)
sodium salt hydrate

>  <CAS> (1,177)
13408-09-8

>  <URL> (1,177)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,178)
3494

>  <Formula> (1,178)
C19H16ClNO3

>  <MolWeight> (1,178)
341.78824

>  <Cat> (1,178)
S8335

>  <Name> (1,178)
PF-06409577

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (1,178)
free base

>  <CAS> (1,178)
1467057-23-3

>  <URL> (1,178)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,179)
3495

>  <Formula> (1,179)
C23H21ClN2O3

>  <MolWeight> (1,179)
408.87744

>  <Cat> (1,179)
S8469

>  <Name> (1,179)
CCG-203971

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
SRE.L

>  <Form> (1,179)
free base

>  <CAS> (1,179)
1443437-74-8

>  <URL> (1,179)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,180)
3496

>  <Formula> (1,180)
C14H21NO3S

>  <MolWeight> (1,180)
283.38644

>  <Cat> (1,180)
S8640

>  <Name> (1,180)
Reparixin (Repertaxin)

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
CXCR1,CXCR2,CXCL8

>  <Form> (1,180)
free base

>  <CAS> (1,180)
266359-83-5

>  <URL> (1,180)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
MKC-3946.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,181)
3501

>  <Formula> (1,181)
C21H20N2O3S

>  <MolWeight> (1,181)
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>  <Cat> (1,181)
S8286

>  <Name> (1,181)
MKC-3946

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
IRE1¦Á endoribonuclease

>  <Form> (1,181)
free base

>  <CAS> (1,181)
1093119-54-0

>  <URL> (1,181)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,182)
3507

>  <Formula> (1,182)
C12H8ClI

>  <MolWeight> (1,182)
314.54939

>  <Cat> (1,182)
S8639

>  <Name> (1,182)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
NADPH oxidase

>  <Form> (1,182)
chloride

>  <CAS> (1,182)
4673-26-1

>  <URL> (1,182)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,183)
3509

>  <Formula> (1,183)
C24H25FN6O2

>  <MolWeight> (1,183)
448.4927032

>  <Cat> (1,183)
S8644

>  <Name> (1,183)
GNF-6231

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Porcupine

>  <Form> (1,183)
free base

>  <CAS> (1,183)
1243245-18-2

>  <URL> (1,183)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,184)
3510

>  <Formula> (1,184)
C14H14N4O2

>  <MolWeight> (1,184)
270.28656

>  <Cat> (1,184)
S8648

>  <Name> (1,184)
ACY-738

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
HDAC6

>  <Form> (1,184)
free base

>  <CAS> (1,184)
1375465-91-0

>  <URL> (1,184)
http://www.selleckchem.com/products/acy-738.html

$$$$
COTI-2.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,185)
3515

>  <Formula> (1,185)
C19H22N6S

>  <MolWeight> (1,185)
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>  <Cat> (1,185)
S8580

>  <Name> (1,185)
COTI-2

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
p53 mutants

>  <Form> (1,185)
free base

>  <CAS> (1,185)
1039455-84-9

>  <URL> (1,185)
http://www.selleckchem.com/products/coti-2.html

$$$$
FM-381.cdx
csChFnd80/08172013112D

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C10H11N5O4

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S8608

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Adenosine Dialdehyde (ADOX)

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N/A

>  <Target> (1,190)
AdoHcy hydrolase

>  <Form> (1,190)
free base

>  <CAS> (1,190)
34240-05-6

>  <URL> (1,190)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
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C23H26N2O2S

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S8647

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iCRT3

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N/A

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Wnt/¦Â-catenin

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free base

>  <CAS> (1,191)
901751-47-1

>  <URL> (1,191)
http://www.selleckchem.com/products/icrt3.html

$$$$
3PO.cdx
csChFnd80/08172013112D

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C13H10N2O

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S7639

>  <Name> (1,192)
3PO

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3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,192)
PFKFB3

>  <Form> (1,192)
free base

>  <CAS> (1,192)
18550-98-6

>  <URL> (1,192)
http://www.selleckchem.com/products/3po.html

$$$$
S5146 3-Methylpyrazole.cdx
csChFnd80/08172013112D

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3528

>  <Formula> (1,193)
C4H6N2

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82.10384

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S5146

>  <Name> (1,193)
3-Methylpyrazole

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3-MP

>  <Target> (1,193)
Others

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free base

>  <CAS> (1,193)
1453-58-3

>  <URL> (1,193)
http://www.selleckchem.com/products/3-methylpyrazole.html

$$$$
S5147 1,3,5-Trimethylpyrazole.cdx
csChFnd80/08172013112D

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3529

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C6H10N2

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110.157

>  <Cat> (1,194)
S5147

>  <Name> (1,194)
1,3,5-Trimethylpyrazole

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1,3,5-TMePz; 1,3,5-Trimethyl-1H-pyrazole

>  <Target> (1,194)
Others

>  <Form> (1,194)
free base

>  <CAS> (1,194)
1072-91-9

>  <URL> (1,194)
http://www.selleckchem.com/products/1-3-5-trimethylpyrazole.html

$$$$
OSS_128167.cdx
csChFnd80/08172013112D

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3530

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C19H14N2O6

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S8627

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OSS-128167

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SIRT6-IN-1

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SIRT6,SIRT1,SIRT2

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free base

>  <CAS> (1,195)
887686-02-4

>  <URL> (1,195)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/08172013112D

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Angelic anhydride

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2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (1,196)
Others

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free base

>  <CAS> (1,196)
94487-74-8

>  <URL> (1,196)
http://www.selleckchem.com/products/angelic-anhydride.html

$$$$
S5107 Flavin mononucleotide.cdx
csChFnd80/08172013112D

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   11.6911    5.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2899    8.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9064    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    2.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8422    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    7.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    7.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189    5.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    1.3994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2660    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    8.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.0999    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.9033    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.8874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9115    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 17 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
3538

>  <Formula> (1,197)
C17H20N4NaO9P

>  <MolWeight> (1,197)
478.325631

>  <Cat> (1,197)
S5107

>  <Name> (1,197)
Flavin mononucleotide

>  <Synonyms> (1,197)
riboflavin-5'-phosphate, FMN

>  <Target> (1,197)
Others

>  <Form> (1,197)
sodium salt

>  <CAS> (1,197)
130-40-5

>  <URL> (1,197)
http://www.selleckchem.com/products/flavin-mononucleotide.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    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
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
3548

>  <Formula> (1,198)
C14H8O4

>  <MolWeight> (1,198)
240.21092

>  <Cat> (1,198)
S5169

>  <Name> (1,198)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (1,198)
Anthraflavic acid, Anthraflavin

>  <Target> (1,198)
Others

>  <Form> (1,198)
free base

>  <CAS> (1,198)
84-60-6

>  <URL> (1,198)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2792    3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 14 18  1  0  0  0  0
 18 19  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
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,199)
3550

>  <Formula> (1,199)
C18H18N4O2

>  <MolWeight> (1,199)
322.36112

>  <Cat> (1,199)
S8663

>  <Name> (1,199)
Takinib

>  <Synonyms> (1,199)
EDHS-206

>  <Target> (1,199)
TAK1,IRAK4,IRAK1

>  <Form> (1,199)
free base

>  <CAS> (1,199)
1111556-37-6

>  <URL> (1,199)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13  9  1  0  0  0  0
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 11 18  1  0  0  0  0
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 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
3551

>  <Formula> (1,200)
C23H27N3O5S2

>  <MolWeight> (1,200)
489.60758

>  <Cat> (1,200)
S8661

>  <Name> (1,200)
CA3

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
YAP/TEAD interaction

>  <Form> (1,200)
free base

>  <CAS> (1,200)
300802-28-2

>  <URL> (1,200)
http://www.selleckchem.com/products/ca3.html

$$$$
S5128 Orsellinic acid ethyl ester.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
3556

>  <Formula> (1,201)
C10H12O4

>  <MolWeight> (1,201)
196.19988

>  <Cat> (1,201)
S5128

>  <Name> (1,201)
Orsellinic acid ethyl ester

>  <Synonyms> (1,201)
Ethyl Orsellinate

>  <Target> (1,201)
Others

>  <Form> (1,201)
free base

>  <CAS> (1,201)
2524-37-0

>  <URL> (1,201)
http://www.selleckchem.com/products/orsellinic-acid-ethyl-ester.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
3558

>  <Formula> (1,202)
C6H11NO2S

>  <MolWeight> (1,202)
161.22204

>  <Cat> (1,202)
S4791

>  <Name> (1,202)
S-allyl-L-cysteine

>  <Synonyms> (1,202)
S-Allylcysteine

>  <Target> (1,202)
Others

>  <Form> (1,202)
free base

>  <CAS> (1,202)
21593-77-1

>  <URL> (1,202)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5124 DL-Citrulline.cdx
csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
3560

>  <Formula> (1,203)
C6H13N3O3

>  <MolWeight> (1,203)
175.18572

>  <Cat> (1,203)
S5124

>  <Name> (1,203)
DL-Citrulline

>  <Synonyms> (1,203)
Citrulline

>  <Target> (1,203)
Others

>  <Form> (1,203)
free base

>  <CAS> (1,203)
627-77-0

>  <URL> (1,203)
http://www.selleckchem.com/products/dl-citrulline.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
3561

>  <Formula> (1,204)
C6H7NaO6

>  <MolWeight> (1,204)
198.10595

>  <Cat> (1,204)
S5133

>  <Name> (1,204)
Sodium erythorbate

>  <Synonyms> (1,204)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,204)
Others

>  <Form> (1,204)
sodium salt

>  <CAS> (1,204)
6381-77-7

>  <URL> (1,204)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
3563

>  <Formula> (1,205)
C4H9NO2S

>  <MolWeight> (1,205)
135.18476

>  <Cat> (1,205)
S4786

>  <Name> (1,205)
S-Methyl-L-cysteine

>  <Synonyms> (1,205)
 S-Methylcysteine

>  <Target> (1,205)
Others

>  <Form> (1,205)
free base

>  <CAS> (1,205)
1187-84-4

>  <URL> (1,205)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/08172013112D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (1,206)
3564

>  <Formula> (1,206)
C10H18LNO8PR2

>  <MolWeight> (1,206)
311.225581

>  <Cat> (1,206)
S4788

>  <Name> (1,206)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Others

>  <CAS> (1,206)
8002-43-5

>  <URL> (1,206)
http://www.selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
LLY-283.cdx
csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    4.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    5.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   12.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
3566

>  <Formula> (1,207)
C17H18N4O4

>  <MolWeight> (1,207)
342.34922

>  <Cat> (1,207)
S8479

>  <Name> (1,207)
LLY-283

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
PRMT5

>  <Form> (1,207)
free base

>  <CAS> (1,207)
2040291-27-6

>  <URL> (1,207)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/08172013112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
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>  <Mol_ID> (1,208)
3567

>  <Formula> (1,208)
C25H25N7O2

>  <MolWeight> (1,208)
455.5117

>  <Cat> (1,208)
S7335

>  <Name> (1,208)
IPI-3063

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
p110¦Ä

>  <Form> (1,208)
free base

>  <CAS> (1,208)
1425043-73-7

>  <URL> (1,208)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,209)
3569

>  <Formula> (1,209)
C14H8O2

>  <MolWeight> (1,209)
208.21212

>  <Cat> (1,209)
S5168

>  <Name> (1,209)
Anthraquinone

>  <Synonyms> (1,209)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
84-65-1

>  <URL> (1,209)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5170 Coumarin 6.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,210)
3570

>  <Formula> (1,210)
C20H18N2O2S

>  <MolWeight> (1,210)
350.43412

>  <Cat> (1,210)
S5170

>  <Name> (1,210)
Coumarin 6

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Others

>  <Form> (1,210)
free base

>  <CAS> (1,210)
38215-36-0

>  <URL> (1,210)
http://www.selleckchem.com/products/coumarin-6.html

$$$$
S5171 Atrazine.cdx
csChFnd80/08172013112D

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3571

>  <Formula> (1,211)
C8H14ClN5

>  <MolWeight> (1,211)
215.68326

>  <Cat> (1,211)
S5171

>  <Name> (1,211)
Atrazine

>  <Synonyms> (1,211)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (1,211)
Others

>  <Form> (1,211)
free base

>  <CAS> (1,211)
1912-24-9

>  <URL> (1,211)
http://www.selleckchem.com/products/atrazine.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,212)
3573

>  <Formula> (1,212)
C16H28O

>  <MolWeight> (1,212)
236.39292

>  <Cat> (1,212)
S5175

>  <Name> (1,212)
(-)-Ambroxide

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
free base

>  <CAS> (1,212)
6790-58-5

>  <URL> (1,212)
http://www.selleckchem.com/products/ambroxide.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,213)
3576

>  <Formula> (1,213)
C22H20N2O4

>  <MolWeight> (1,213)
376.4052

>  <Cat> (1,213)
S5111

>  <Name> (1,213)
7-Ethylcamptothecin

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Others

>  <Form> (1,213)
free base

>  <CAS> (1,213)
78287-27-1

>  <URL> (1,213)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
PF-06651600.cdx
csChFnd80/08172013112D

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    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  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 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,214)
3582

>  <Formula> (1,214)
C15H19N5O

>  <MolWeight> (1,214)
285.34426

>  <Cat> (1,214)
S8538

>  <Name> (1,214)
PF-06651600

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
JAK3 

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1792180-81-4

>  <URL> (1,214)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    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
    4.2000    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
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   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
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
3584

>  <Formula> (1,215)
C8H8O4

>  <MolWeight> (1,215)
168.14672

>  <Cat> (1,215)
S5160

>  <Name> (1,215)
4-Methoxysalicylic acid

>  <Synonyms> (1,215)
2-Hydroxy-p-anisic Acid

>  <Target> (1,215)
Others

>  <Form> (1,215)
free base

>  <CAS> (1,215)
2237-36-7

>  <URL> (1,215)
http://www.selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
3585

>  <Formula> (1,216)
C8H8O4

>  <MolWeight> (1,216)
168.14672

>  <Cat> (1,216)
S5162

>  <Name> (1,216)
Isovanillic acid

>  <Synonyms> (1,216)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (1,216)
Others

>  <Form> (1,216)
free base

>  <CAS> (1,216)
645-08-9

>  <URL> (1,216)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,217)
3588

>  <Formula> (1,217)
C8H6N2O2

>  <MolWeight> (1,217)
162.14544

>  <Cat> (1,217)
S5166

>  <Name> (1,217)
Benzoyleneurea

>  <Synonyms> (1,217)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (1,217)
Others

>  <Form> (1,217)
free base

>  <CAS> (1,217)
86-96-4

>  <URL> (1,217)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/08172013112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
3591

>  <Formula> (1,218)
C17H28O6

>  <MolWeight> (1,218)
328.40062

>  <Cat> (1,218)
S5127

>  <Name> (1,218)
Spiculisporic Acid

>  <Synonyms> (1,218)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,218)
Others

>  <Form> (1,218)
free base

>  <CAS> (1,218)
469-77-2

>  <URL> (1,218)
http://www.selleckchem.com/products/spiculisporic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
3593

>  <Formula> (1,219)
C10H12O4

>  <MolWeight> (1,219)
196.19988

>  <Cat> (1,219)
S5135

>  <Name> (1,219)
Hydroferulic acid

>  <Synonyms> (1,219)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (1,219)
Others

>  <Form> (1,219)
free base

>  <CAS> (1,219)
1135-23-5

>  <URL> (1,219)
http://www.selleckchem.com/products/hydroferulic-acid.html

$$$$
ML204.cdx
csChFnd80/08172013112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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
    3.6373    6.3000    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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
3596

>  <Formula> (1,220)
C15H18N2

>  <MolWeight> (1,220)
226.31682

>  <Cat> (1,220)
S8691

>  <Name> (1,220)
ML204

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
TRPC4

>  <Form> (1,220)
free base

>  <CAS> (1,220)
5465-86-1

>  <URL> (1,220)
http://www.selleckchem.com/products/ml204.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/08172013112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    2.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0615    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,221)
3599

>  <Formula> (1,221)
C22H23ClN2O8

>  <MolWeight> (1,221)
478.87962

>  <Cat> (1,221)
S5164

>  <Name> (1,221)
Chlorotetracycline

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
Others

>  <Form> (1,221)
free base

>  <CAS> (1,221)
57-62-5

>  <URL> (1,221)
http://www.selleckchem.com/products/chlorotetracycline.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,222)
3602

>  <Formula> (1,222)
C6H9N3O2

>  <MolWeight> (1,222)
155.15456

>  <Cat> (1,222)
S3989

>  <Name> (1,222)
L-Hisidine

>  <Synonyms> (1,222)
Glyoxaline-5-alanine

>  <Target> (1,222)
Others

>  <Form> (1,222)
free base

>  <CAS> (1,222)
71-00-1

>  <URL> (1,222)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,223)
3605

>  <Formula> (1,223)
C20H24ClN3O4S

>  <MolWeight> (1,223)
437.94026

>  <Cat> (1,223)
S8692

>  <Name> (1,223)
Stenabolic (SR9009)

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (1,223)
free base

>  <CAS> (1,223)
1379686-30-2

>  <URL> (1,223)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
2-D08.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,224)
3608

>  <Formula> (1,224)
C15H10O5

>  <MolWeight> (1,224)
270.2369

>  <Cat> (1,224)
S8696

>  <Name> (1,224)
2-D08
2-D08

>  <Synonyms> (1,224)
2',3',4'-trihydroxy flavone

>  <Target> (1,224)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,224)
free base

>  <CAS> (1,224)
144707-18-6

>  <URL> (1,224)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,225)
3609

>  <Formula> (1,225)
C16H20Cl3N5

>  <MolWeight> (1,225)
388.7225

>  <Cat> (1,225)
S8278

>  <Name> (1,225)
SHP099 hydrochloride

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
phosphatase

>  <Form> (1,225)
hydrochloride 

>  <CAS> (1,225)
1801747-42-1(free base)

>  <URL> (1,225)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5047 Methyl ¦Á-D-mannopyranoside.cdx
csChFnd80/08172013112D

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    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
3614

>  <Formula> (1,226)
C7H14O6

>  <MolWeight> (1,226)
194.18246

>  <Cat> (1,226)
S5047

>  <Name> (1,226)
Methyl ¦Á-D-mannopyranoside

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Others

>  <Form> (1,226)
free base

>  <CAS> (1,226)
617-04-9

>  <URL> (1,226)
http://selleckchem.com/products/methyl-alpha-d-mannopyranoside.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
3623

>  <Formula> (1,227)
C10H12O

>  <MolWeight> (1,227)
148.20168

>  <Cat> (1,227)
S5089

>  <Name> (1,227)
4-Isopropylbenzaldehyde

>  <Synonyms> (1,227)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
122-03-2

>  <URL> (1,227)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
3624

>  <Formula> (1,228)
C10H14O

>  <MolWeight> (1,228)
150.21756

>  <Cat> (1,228)
S5090

>  <Name> (1,228)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (1,228)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (1,228)
Others

>  <Form> (1,228)
free base

>  <CAS> (1,228)
536-60-7

>  <URL> (1,228)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5099 4-Aminophenylarsonic acid.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5892    1.3978    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    2.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  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
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
3628

>  <Formula> (1,229)
C6H8AsNO3

>  <MolWeight> (1,229)
217.05422

>  <Cat> (1,229)
S5099

>  <Name> (1,229)
4-Aminophenylarsonic acid

>  <Synonyms> (1,229)
Arsanilic acid, p-arsanilic acid

>  <Target> (1,229)
Anti-infection

>  <Form> (1,229)
free base

>  <CAS> (1,229)
98-50-0

>  <URL> (1,229)
http://selleckchem.com/products/4-aminophenylarsonic-acid.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,230)
3631

>  <Formula> (1,230)
C18H14N2O3

>  <MolWeight> (1,230)
306.31536

>  <Cat> (1,230)
S5202

>  <Name> (1,230)
Quinocetone

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
Anti-infection

>  <Form> (1,230)
free base

>  <CAS> (1,230)
81810-66-4

>  <URL> (1,230)
http://selleckchem.com/products/quinocetone.html

$$$$
SR-18292.cdx
csChFnd80/08172013112D

 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
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   14.2787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  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
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 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> (1,231)
3640

>  <Formula> (1,231)
C23H30N2O2

>  <MolWeight> (1,231)
366.4965

>  <Cat> (1,231)
S8528

>  <Name> (1,231)
SR-18292

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Others

>  <Form> (1,231)
free base

>  <CAS> (1,231)
2095432-55-4

>  <URL> (1,231)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6082    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    4.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    6.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    6.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    4.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    6.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610    4.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6735    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610    6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,232)
3641

>  <Formula> (1,232)
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>  <MolWeight> (1,232)
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>  <Cat> (1,232)
S8645

>  <Name> (1,232)
IWP-O1

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Wnt/beta-catenin

>  <Form> (1,232)
free base

>  <CAS> (1,232)
2074607-48-8

>  <URL> (1,232)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5236 ¦Â-Estradiol 17-Acetate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,233)
3659

>  <Formula> (1,233)
C20H26O3

>  <MolWeight> (1,233)
314.41864

>  <Cat> (1,233)
S5236

>  <Name> (1,233)
¦Â-Estradiol 17-Acetate

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Others

>  <Form> (1,233)
free base

>  <CAS> (1,233)
1743-60-8

>  <URL> (1,233)
http://selleckchem.com/products/beta-estradiol-17-acetate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,234)
3661

>  <Formula> (1,234)
C14H11NOS

>  <MolWeight> (1,234)
241.30824

>  <Cat> (1,234)
S5304

>  <Name> (1,234)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,234)
2-APT

>  <Target> (1,234)
NADPH-oxidase

>  <Form> (1,234)
free base

>  <CAS> (1,234)
6631-94-3

>  <URL> (1,234)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
BGB-3111.cdx
csChFnd80/08172013112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,235)
3664

>  <Formula> (1,235)
C24H25N5O3

>  <MolWeight> (1,235)
431.487

>  <Cat> (1,235)
S8542

>  <Name> (1,235)
Btk inhibitor 2

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
BTK

>  <Form> (1,235)
free base

>  <CAS> (1,235)
1558036-85-3

>  <URL> (1,235)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,236)
3668

>  <Formula> (1,236)
C18H13BrN2O4S2

>  <MolWeight> (1,236)
465.34082

>  <Cat> (1,236)
S8652

>  <Name> (1,236)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
CDK

>  <CAS> (1,236)
432001-69-9

>  <URL> (1,236)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
S4941 Farnesol.cdx
csChFnd80/08172013112D

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C15H26O

>  <MolWeight> (1,237)
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>  <Name> (1,237)
Farnesol

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
4602-84-0

>  <URL> (1,237)
http://selleckchem.com/products/farnesol.html

$$$$
S4960 Jasmone.cdx
csChFnd80/08172013112D

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C11H16O

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164.24414

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S4960

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Jasmone

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N/A

>  <Target> (1,238)
Others

>  <CAS> (1,238)
488-10-8

>  <URL> (1,238)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/08172013112D

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C10H18O

>  <MolWeight> (1,239)
154.24932

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S4970

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Nerol

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Cis-Geraniol, Neryl alcohol

>  <Target> (1,239)
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>  <Form> (1,239)
free base

>  <CAS> (1,239)
106-25-2

>  <URL> (1,239)
http://selleckchem.com/products/nerol.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,240)
3683

>  <Formula> (1,240)
C5H16N4O4S

>  <MolWeight> (1,240)
228.26994

>  <Cat> (1,240)
S4962

>  <Name> (1,240)
Agmatine sulfate

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
NOS

>  <CAS> (1,240)
2482-00-0

>  <URL> (1,240)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,241)
3684

>  <Formula> (1,241)
C20H18ClF2N5O3

>  <MolWeight> (1,241)
449.8384264

>  <Cat> (1,241)
S8555

>  <Name> (1,241)
Asciminib (ABL001)

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
Bcr-Abl

>  <Form> (1,241)
free base

>  <CAS> (1,241)
1492952-76-7

>  <URL> (1,241)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/08172013112D

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>  <Formula> (1,242)
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>  <Cat> (1,242)
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>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
PI3K

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free base

>  <CAS> (1,242)
1639417-53-0

>  <URL> (1,242)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/08172013112D

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AS1517499

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STAT

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free base

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919486-40-1

>  <URL> (1,243)
http://selleckchem.com/products/as1517499.html

$$$$
GLPG1837.cdx
csChFnd80/08172013112D

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3687

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C16H20N4O3S

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348.42

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GLPG1837

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ABBV-974

>  <Target> (1,244)
CFTR

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free base

>  <CAS> (1,244)
1654725-02-6

>  <URL> (1,244)
http://selleckchem.com/products/glpg1837.html

$$$$
S4972 Choline Glycerophosphate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,245)
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C8H20NO6P

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S4972

>  <Name> (1,245)
Choline Glycerophosphate

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Glycerophosphorylcholine

>  <Target> (1,245)
Others

>  <CAS> (1,245)
28319-77-9

>  <URL> (1,245)
http://selleckchem.com/products/choline-glycerophosphate.html

$$$$
S5044 Isoxepac.cdx
csChFnd80/08172013112D

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3697

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C16H12O4

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Immunology & Inflammation related

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free base

>  <CAS> (1,246)
55453-87-7

>  <URL> (1,246)
http://selleckchem.com/products/isoxepac.html

$$$$
ML221.cdx
csChFnd80/08172013112D

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3701

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C17H11N3O6S

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>  <Name> (1,247)
ML221

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Others

>  <CAS> (1,247)
877636-42-5

>  <URL> (1,247)
http://selleckchem.com/products/ml221.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,248)
4017

>  <Formula> (1,248)
C20H18O6

>  <MolWeight> (1,248)
354.35332

>  <Cat> (1,248)
S3934

>  <Name> (1,248)
Acetyl Resveratrol

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Sirt12

>  <Form> (1,248)
free base

>  <CAS> (1,248)
42206-94-0

>  <URL> (1,248)
http://selleckchem.com/products/.html

$$$$
S3936 7-Hydroxycarbostyril.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,249)
4019

>  <Formula> (1,249)
C9H7NO2

>  <MolWeight> (1,249)
161.15738

>  <Cat> (1,249)
S3936

>  <Name> (1,249)
7-Hydroxycarbostyril

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
others

>  <Form> (1,249)
free base

>  <CAS> (1,249)
70500-72-0

>  <URL> (1,249)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,250)
4020

>  <Formula> (1,250)
C16H16O3

>  <MolWeight> (1,250)
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>  <Cat> (1,250)
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>  <Name> (1,250)
Pterostilbene

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
autophagy

>  <Form> (1,250)
free base

>  <CAS> (1,250)
537-42-8

>  <URL> (1,250)
http://selleckchem.com/products/.html

$$$$
S4891 1-Aminohydantoin Hydrochloride.cdx
csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,251)
4022

>  <Formula> (1,251)
C3H6ClN3O2

>  <MolWeight> (1,251)
151.55164

>  <Cat> (1,251)
S4891

>  <Name> (1,251)
1-Aminohydantoin Hydrochloride

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Others

>  <CAS> (1,251)
2827-56-7

>  <URL> (1,251)
http://selleckchem.com/products/1-aminohydantoin-hydrochloride.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,252)
4023

>  <Formula> (1,252)
C9H10N2O5

>  <MolWeight> (1,252)
226.1861

>  <Cat> (1,252)
S4984

>  <Name> (1,252)
2,2'-Cyclouridine

>  <Target> (1,252)
Others

>  <Form> (1,252)
free base

>  <CAS> (1,252)
3736-77-4

>  <URL> (1,252)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,253)
4024

>  <Formula> (1,253)
C6H8N2O2S

>  <MolWeight> (1,253)
172.20492

>  <Cat> (1,253)
S4998

>  <Name> (1,253)
2-Aminobenzenesulfonamide

>  <Synonyms> (1,253)
Orthanilamide

>  <Target> (1,253)
DHPS

>  <CAS> (1,253)
3306-62-5

>  <URL> (1,253)
http://selleckchem.com/products/.html

$$$$
S5259 ¦Â-Nicotinamide Mononucleotide.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,254)
4030

>  <Formula> (1,254)
C11H15N2O8P

>  <MolWeight> (1,254)
334.219161

>  <Cat> (1,254)
S5259

>  <Name> (1,254)
¦Â-Nicotinamide Mononucleotide

>  <Form> (1,254)
inner salt

>  <CAS> (1,254)
1094-61-7

$$$$
S5265 TBB.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,255)
4031

>  <Formula> (1,255)
C6HBr4N3

>  <MolWeight> (1,255)
434.70824

>  <Cat> (1,255)
S5265

>  <Name> (1,255)
TBB

>  <Synonyms> (1,255)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (1,255)
Casein Kinase

>  <CAS> (1,255)
17374-26-4

>  <URL> (1,255)
http://selleckchem.com/products/tbb.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,256)
4043

>  <Formula> (1,256)
C23H28O8

>  <MolWeight> (1,256)
432.46362

>  <Cat> (1,256)
S5373

>  <Name> (1,256)
Pseudolaric Acid B

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
p38

>  <Form> (1,256)
S5369

>  <CAS> (1,256)
82508-31-4 

>  <URL> (1,256)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,257)
4051

>  <Formula> (1,257)
C25H23ClN4O4

>  <MolWeight> (1,257)
478.92752

>  <Cat> (1,257)
S8711

>  <Name> (1,257)
ARQ 531

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
BTK

>  <Form> (1,257)
free base

>  <CAS> (1,257)
2095393-15-8

>  <URL> (1,257)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,258)
4053

>  <Formula> (1,258)
C25H19N3O4

>  <MolWeight> (1,258)
425.43606

>  <Cat> (1,258)
S8694

>  <Name> (1,258)
CID16020046 (CID 16020046)

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
GPR55

>  <Form> (1,258)
free base

>  <CAS> (1,258)
834903-43-4

>  <URL> (1,258)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/08172013112D

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4058

>  <Formula> (1,259)
C10H7N3O4S

>  <MolWeight> (1,259)
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>  <Cat> (1,259)
S5394

>  <Name> (1,259)
 Tizoxanide

>  <Target> (1,259)
HCV Protease

>  <Form> (1,259)
free base

>  <CAS> (1,259)
173903-47-4

>  <URL> (1,259)
http://selleckchem.com/products/tizoxanide.html

$$$$
CCT245737.cdx
csChFnd80/08172013112D

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>  <Name> (1,260)
CCT245737 

>  <Synonyms> (1,260)
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>  <Target> (1,260)
Chk

>  <Form> (1,260)
free base

>  <CAS> (1,260)
1489389-18-5

>  <URL> (1,260)
http://www.selleckchem.com/products/cct245737.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,261)
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>  <Formula> (1,261)
C7H5N3O2

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S5542

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7-Nitroindazole

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
neuronal?nitric oxide synthase

>  <Form> (1,261)
free base

>  <CAS> (1,261)
2942-42-9

>  <URL> (1,261)
http://selleckchem.com/products/.html

$$$$
S5620 NSI-189.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,262)
4073

>  <Formula> (1,262)
C22H30N4O

>  <MolWeight> (1,262)
366.4998

>  <Cat> (1,262)
S5620

>  <Name> (1,262)
NSI-189

>  <Form> (1,262)
free base

>  <CAS> (1,262)
1270138-40-3

$$$$
S5622 Prohydrojasmon.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,263)
4075

>  <Formula> (1,263)
C15H26O3

>  <MolWeight> (1,263)
254.36514

>  <Cat> (1,263)
S5622

>  <Name> (1,263)
 Prohydrojasmon

>  <Form> (1,263)
free base

>  <CAS> (1,263)
158474-72-7

$$$$
S5639 3,4-Dihydroxyphenylacetic acid.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,264)
4078

>  <Formula> (1,264)
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>  <MolWeight> (1,264)
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>  <Cat> (1,264)
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>  <Name> (1,264)
3,4-Dihydroxyphenylacetic acid

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
others

>  <Form> (1,264)
free base

>  <CAS> (1,264)
102-32-9

>  <URL> (1,264)
http://selleckchem.com/products/.html

$$$$
S5672 Hydroxyhexamide.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,265)
4101

>  <Formula> (1,265)
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>  <MolWeight> (1,265)
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>  <Cat> (1,265)
S5672

>  <Name> (1,265)
Hydroxyhexamide

>  <Form> (1,265)
free base

>  <CAS> (1,265)
463130

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/08172013112D

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    6.0541    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
4108

>  <Formula> (1,266)
C10H8O3

>  <MolWeight> (1,266)
176.16872

>  <Cat> (1,266)
S9330

>  <Name> (1,266)
6-Hydroxy-4-methylcoumarin

>  <Target> (1,266)
Others

>  <Form> (1,266)
free base

>  <CAS> (1,266)
 2373-31-1

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
4109

>  <Formula> (1,267)
C12H10O4

>  <MolWeight> (1,267)
218.2054

>  <Cat> (1,267)
S9336

>  <Name> (1,267)
Ethyl Coumarin-3-carboxylate

>  <Form> (1,267)
free base

>  <CAS> (1,267)
1846-76-0

$$$$
S9337 Ethyl vanillin acetate.cdx
csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8536    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    5.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
4110

>  <Formula> (1,268)
C11H12O4

>  <MolWeight> (1,268)
208.21058

>  <Cat> (1,268)
S9337

>  <Name> (1,268)
Ethyl vanillin acetate

>  <Form> (1,268)
free base

>  <CAS> (1,268)
72207-94-4

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/08172013112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.2000    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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
    4.8497    7.0000    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
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  1  0  0  0  0
  2 10  1  1  0  0  0
  3  8  1  6  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 20 13  2  0  0  0  0
 19 14  1  0  0  0  0
 18 15  2  0  0  0  0
 17 22  2  0  0  0  0
 21 18  1  0  0  0  0
 19 21  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
4111

>  <Formula> (1,269)
C17H17NO4

>  <MolWeight> (1,269)
299.32118

>  <Cat> (1,269)
S9340

>  <Name> (1,269)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (1,269)
free base

>  <CAS> (1,269)
32981-85-4

$$$$
S9343 Sequoyitol.cdx
csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,270)
4112

>  <Formula> (1,270)
C7H14O6

>  <MolWeight> (1,270)
194.18246

>  <Cat> (1,270)
S9343

>  <Name> (1,270)
Sequoyitol

>  <Form> (1,270)
free base

>  <CAS> (1,270)
523-92-2

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/08172013112D

 25 25  0  0  0  0  0  0  0  0999 V2000
    9.1359    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2686    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4012    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6686    5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    6.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    5.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0178    6.0302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1404    6.0706    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
4113

>  <Formula> (1,271)
C10H11N4Na2O8P

>  <MolWeight> (1,271)
392.169641

>  <Cat> (1,271)
S9345

>  <Name> (1,271)
Disodium 5'-Inosinate

>  <Form> (1,271)
free base

>  <CAS> (1,271)
4691-65-0

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
4116

>  <Formula> (1,272)
C12H14O3

>  <MolWeight> (1,272)
206.23776

>  <Cat> (1,272)
S9350

>  <Name> (1,272)
Ethyl 4-Methoxycinnamate

>  <Form> (1,272)
free base

>  <CAS> (1,272)
24393-56-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/08172013112D

 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> (1,273)
4118

>  <Formula> (1,273)
C8H6N2O

>  <MolWeight> (1,273)
146.14604

>  <Cat> (1,273)
S9360

>  <Name> (1,273)
4-Hydroxyquinazoline

>  <Form> (1,273)
free base

>  <CAS> (1,273)
491-36-1

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,274)
4119

>  <Formula> (1,274)
C10H6O4

>  <MolWeight> (1,274)
190.15224

>  <Cat> (1,274)
S9361

>  <Name> (1,274)
Coumarin-3-carboxylic acid

>  <Form> (1,274)
free base

>  <CAS> (1,274)
531-81-7

$$$$
S9362 1-Naphthaleneacetic acid.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    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    0.7001    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
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    0.0000 O   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
  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
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
4120

>  <Formula> (1,275)
C12H10O2

>  <MolWeight> (1,275)
186.2066

>  <Cat> (1,275)
S9362

>  <Name> (1,275)
1-Naphthaleneacetic acid

>  <Form> (1,275)
free base

>  <CAS> (1,275)
86-87-3

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,276)
4121

>  <Formula> (1,276)
C9H6O3

>  <MolWeight> (1,276)
162.14214

>  <Cat> (1,276)
S9364

>  <Name> (1,276)
6-Hydroxycoumarin

>  <Form> (1,276)
free base

>  <CAS> (1,276)
6093-68-1

$$$$
S9365 Disodium uridine-5'-monophosphate.cdx
csChFnd80/08172013112D

 23 22  0  0  0  0  0  0  0  0999 V2000
    7.7058    2.5118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0242    2.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    1.1608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1115    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    2.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9308    1.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1770    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278    2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6672    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    4.7060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    5.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    3.3829    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9563    6.0494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3844    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0804    6.0619    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  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
4122

>  <Formula> (1,277)
C9H11N2Na2O9P

>  <MolWeight> (1,277)
368.144941

>  <Cat> (1,277)
S9365

>  <Name> (1,277)
Disodium uridine-5'-monophosphate

>  <Form> (1,277)
free base

>  <CAS> (1,277)
3387-36-8

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
4123

>  <Formula> (1,278)
C10H14N5O7P

>  <MolWeight> (1,278)
347.221221

>  <Cat> (1,278)
S9366

>  <Name> (1,278)
5'-Adenylic acid

>  <Form> (1,278)
free base

>  <CAS> (1,278)
61-19-8

$$$$
S9369 Xanthosine Dihydrate.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5383    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    4.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2611    5.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9702    2.2177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709    3.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6326    1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    3.1554    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  6  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  1  0  0  0  0
  8 13  2  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  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
4126

>  <Formula> (1,279)
C10H12N4O6

>  <MolWeight> (1,279)
284.22548

>  <Cat> (1,279)
S9369

>  <Name> (1,279)
Xanthosine

>  <Form> (1,279)
free base

>  <CAS> (1,279)
146-80-5

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
4127

>  <Formula> (1,280)
C8H8O3

>  <MolWeight> (1,280)
152.14732

>  <Cat> (1,280)
S9374

>  <Name> (1,280)
2',5'-Dihydroxyacetophenone

>  <CAS> (1,280)
490-78-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
4128

>  <Formula> (1,281)
C15H10O4

>  <MolWeight> (1,281)
254.2375

>  <Cat> (1,281)
S9378

>  <Name> (1,281)
4',5-Dihydroxyflavone

>  <Form> (1,281)
free base

>  <CAS> (1,281)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,282)
4129

>  <Formula> (1,282)
C15H24N2O2

>  <MolWeight> (1,282)
264.36326

>  <Cat> (1,282)
S9384

>  <Name> (1,282)
Sophocarpine Monohydrate

>  <Form> (1,282)
free base

>  <CAS> (1,282)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/08172013112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
4131

>  <Formula> (1,283)
C16H12O5

>  <MolWeight> (1,283)
284.26348

>  <Cat> (1,283)
S9387

>  <Name> (1,283)
Maackiain

>  <CAS> (1,283)
19908-48-6

$$$$
S9393 (4S)-4-Hydroxy-L-isoleucine.cdx
csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,284)
4133

>  <Formula> (1,284)
C6H13NO3

>  <MolWeight> (1,284)
147.17232

>  <Cat> (1,284)
S9393

>  <Name> (1,284)
(4S)-4-Hydroxy-L-isoleucine

>  <Form> (1,284)
free base

>  <CAS> (1,284)
55399-93-4

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  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    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,285)
4134

>  <Formula> (1,285)
C16H15NO4

>  <MolWeight> (1,285)
285.2946

>  <Cat> (1,285)
S9395

>  <Name> (1,285)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (1,285)
free base

>  <CAS> (1,285)
132201-33-3

$$$$
S9397 Alliin.cdx
csChFnd80/08172013112D

 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> (1,286)
4135

>  <Formula> (1,286)
C6H11NO3S

>  <MolWeight> (1,286)
177.22144

>  <Cat> (1,286)
S9397

>  <Name> (1,286)
Alliin

>  <CAS> (1,286)
556-27-4

$$$$
S9405 Sesamoside.cdx
csChFnd80/08172013112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.1864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    8.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    6.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694    6.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0777    6.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0777    8.3436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8694    9.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    9.0400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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29106-36-3

$$$$
S9437 Echinatin.cdx
csChFnd80/08172013112D

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free base

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34221-41-5

$$$$
S9438 Isosakuranetin.cdx
csChFnd80/08172013112D

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Isosakuranetin

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free base

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480-43-3

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/08172013112D

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4173

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C20H30O2

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Kaurenoic acid

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6730-83-2

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/08172013112D

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free base

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73692-50-9

$$$$
S9442 Bergaptol.cdx
csChFnd80/08172013112D

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486-60-2

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/08172013112D

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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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  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,307)
4179

>  <Formula> (1,307)
C14H16O3

>  <MolWeight> (1,307)
232.27504

>  <Cat> (1,307)
S9446

>  <Name> (1,307)
Dihydrokavain

>  <Form> (1,307)
free base

>  <CAS> (1,307)
587-63-3

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,308)
4181

>  <Formula> (1,308)
C10H8O4

>  <MolWeight> (1,308)
192.16812

>  <Cat> (1,308)
S9000

>  <Name> (1,308)
7,8-Dihydroxy-4-methylcoumarin

>  <Form> (1,308)
free base

>  <CAS> (1,308)
2107-77-9

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6322    2.1130    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
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  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
4184

>  <Formula> (1,309)
C11H12O3

>  <MolWeight> (1,309)
192.21118

>  <Cat> (1,309)
S5834

>  <Name> (1,309)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Immunology & Inflamm

>  <Form> (1,309)
ethyl ester

>  <CAS> (1,309)
7362-39-2

>  <URL> (1,309)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
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  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  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> (1,310)
4185

>  <Formula> (1,310)
C9H12O2

>  <MolWeight> (1,310)
152.19038

>  <Cat> (1,310)
S5835

>  <Name> (1,310)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Others

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
10210-17-0

>  <URL> (1,310)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,311)
4186

>  <Formula> (1,311)
C10H14N4O2

>  <MolWeight> (1,311)
222.24376

>  <Cat> (1,311)
S5836

>  <Name> (1,311)
IBMX

>  <Synonyms> (1,311)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (1,311)
PDE

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
28822-58-4

>  <URL> (1,311)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    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
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  2  5  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,312)
4187

>  <Formula> (1,312)
C9H12N2O4S

>  <MolWeight> (1,312)
244.26758

>  <Cat> (1,312)
S5837

>  <Name> (1,312)
BRL-50481

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
PDE

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
433695-36-4

>  <URL> (1,312)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/08172013112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6991    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  4 14  1  1  0  0  0
M  END
>  <Mol_ID> (1,313)
4188

>  <Formula> (1,313)
C8H18N4O2

>  <MolWeight> (1,313)
202.25412

>  <Cat> (1,313)
S5838

>  <Name> (1,313)
SDMA

>  <Synonyms> (1,313)
symmetric dimethylarginine

>  <Target> (1,313)
Others

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
30344-00-4

>  <URL> (1,313)
http://www.selleckchem.com/products/sdma.html

$$$$

csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,314)
4189

>  <Formula> (1,314)
C10H12N2O3

>  <MolWeight> (1,314)
208.21388

>  <Cat> (1,314)
S5839

>  <Name> (1,314)
L-Kynurenine

>  <Synonyms> (1,314)
(S)-Kynurenine

>  <Target> (1,314)
Others

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
2922-83-0

>  <URL> (1,314)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/08172013112D

 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> (1,315)
4190

>  <Formula> (1,315)
C4H11Cl2N2O2P

>  <MolWeight> (1,315)
221.022101

>  <Cat> (1,315)
S5840

>  <Name> (1,315)
Palifosfamide

>  <Synonyms> (1,315)
ZIO-201, Isophosphamide mustard

>  <Target> (1,315)
DNA alkylator

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
31645-39-3

>  <URL> (1,315)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    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  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
4191

>  <Formula> (1,316)
C11H14ClNO3

>  <MolWeight> (1,316)
243.68676

>  <Cat> (1,316)
S5841

>  <Name> (1,316)
DKM 2-93

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
E1 Activating

>  <Form> (1,316)
Free Base

>  <CAS> (1,316)
65836-72-8

>  <URL> (1,316)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,317)
4195

>  <Formula> (1,317)
C15H12O

>  <MolWeight> (1,317)
208.25518

>  <Cat> (1,317)
S5845

>  <Name> (1,317)
Chalcone

>  <Synonyms> (1,317)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,317)
Others

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
94-41-7

>  <URL> (1,317)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/08172013112D

 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> (1,318)
4197

>  <Formula> (1,318)
C16H14O2

>  <MolWeight> (1,318)
238.28116

>  <Cat> (1,318)
S5851

>  <Name> (1,318)
4'-Methoxychalcone

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
Others

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
959-23-9

>  <URL> (1,318)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/08172013112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
4198

>  <Formula> (1,319)
C16H14O3

>  <MolWeight> (1,319)
254.28056

>  <Cat> (1,319)
S5853

>  <Name> (1,319)
2'-Hydroxy-2-methoxychalcone

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
Others

>  <Form> (1,319)
Free Base

>  <CAS> (1,319)
42220-77-9

>  <URL> (1,319)
http://www.selleckchem.com/products/2-hydroxy-2-methoxychalcone.html

$$$$

csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 N   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 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
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    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
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 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
M  END
>  <Mol_ID> (1,320)
4214

>  <Formula> (1,320)
C16H15N3O3

>  <MolWeight> (1,320)
297.3086

>  <Cat> (1,320)
S5903

>  <Name> (1,320)
JANEX-1

>  <Synonyms> (1,320)
WHI-P131

>  <Target> (1,320)
JAK

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
202475-60-3

>  <URL> (1,320)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
4215

>  <Formula> (1,321)
C16H13Br2N3O3

>  <MolWeight> (1,321)
455.10072

>  <Cat> (1,321)
S5904

>  <Name> (1,321)
WHI-P97

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
JAK

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
211555-05-4

>  <URL> (1,321)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08172013112D

 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> (1,322)
4216

>  <Formula> (1,322)
C8H16N2O4

>  <MolWeight> (1,322)
204.22364

>  <Cat> (1,322)
S5905

>  <Name> (1,322)
Suberohydroxamic acid

>  <Synonyms> (1,322)
suberic bishydroxamic acid

>  <Target> (1,322)
HDAC

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
38937-66-5

>  <URL> (1,322)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,323)
4217

>  <Formula> (1,323)
C7H5NO4

>  <MolWeight> (1,323)
167.1189

>  <Cat> (1,323)
S5906

>  <Name> (1,323)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (1,323)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (1,323)
Others

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
499-80-9

>  <URL> (1,323)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/08172013112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.1775    2.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3899    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6618    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6024    5.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0273    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    5.7624    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
  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  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
4218

>  <Formula> (1,324)
C10H15N3O4

>  <MolWeight> (1,324)
241.2438

>  <Cat> (1,324)
S5907

>  <Name> (1,324)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (1,324)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (1,324)
Others

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
838-07-3

>  <URL> (1,324)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/08172013112D

 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
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    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
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 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> (1,325)
4222

>  <Formula> (1,325)
C21H16N2O2S

>  <MolWeight> (1,325)
360.42894

>  <Cat> (1,325)
S5913

>  <Name> (1,325)
Cambinol

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
TNF-alpha

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
14513-15-6

>  <URL> (1,325)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/08172013112D

 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
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   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
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 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> (1,326)
4223

>  <Formula> (1,326)
C19H21BrN2O3S

>  <MolWeight> (1,326)
437.35064

>  <Cat> (1,326)
S5914

>  <Name> (1,326)
AK 7

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Sirtuin

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
420831-40-9

>  <URL> (1,326)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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4224

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N/A

>  <Target> (1,327)
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Free Base

>  <CAS> (1,327)
6019-39-2

>  <URL> (1,327)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/08172013112D

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4225

>  <Formula> (1,328)
C22H26N4O3

>  <MolWeight> (1,328)
394.46684

>  <Cat> (1,328)
S5916

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GSK 5959

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
Epigenetic Reader Do

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
901245-65-6

>  <URL> (1,328)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/08172013112D

 29 33  0  0  0  0  0  0  0  0999 V2000
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4226

>  <Formula> (1,329)
C22H23N5O2

>  <MolWeight> (1,329)
389.45032

>  <Cat> (1,329)
S5917

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>  <Synonyms> (1,329)
GLPG0778, GSK2586184

>  <Target> (1,329)
JAK

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
1206163-45-2

>  <URL> (1,329)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/08172013112D

 30 34  0  0  0  0  0  0  0  0999 V2000
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4227

>  <Formula> (1,330)
C22H15FN4O2S

>  <MolWeight> (1,330)
418.4435032

>  <Cat> (1,330)
S5918

>  <Name> (1,330)
CAY10602

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Sirtuin

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
374922-43-7

>  <URL> (1,330)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/08172013112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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4228

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C18H22ClN5S

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375.91878

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S5919

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KHS101 hydrochloride

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Microtubule Associat

>  <Form> (1,331)
hydrochloride

>  <CAS> (1,331)
1784282-12-7

>  <URL> (1,331)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,332)
4229

>  <Formula> (1,332)
C24H24N2O3

>  <MolWeight> (1,332)
388.45896

>  <Cat> (1,332)
S5920

>  <Name> (1,332)
CA-5f

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Autophagy

>  <Form> (1,332)
Free Base

>  <CAS> (1,332)
1370032-19-1

>  <URL> (1,332)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,333)
4235

>  <Formula> (1,333)
C15H22O

>  <MolWeight> (1,333)
218.33458

>  <Cat> (1,333)
S5928

>  <Name> (1,333)
Zerumbone

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Others

>  <Form> (1,333)
Free Base

>  <CAS> (1,333)
471-05-6

>  <URL> (1,333)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,334)
4236

>  <Formula> (1,334)
C13H22O4

>  <MolWeight> (1,334)
242.31138

>  <Cat> (1,334)
S5929

>  <Name> (1,334)
4-Octyl Itaconate

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Nrf2

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
3133-16-2

>  <URL> (1,334)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,335)
4237

>  <Formula> (1,335)
C14H18Cl2N2O

>  <MolWeight> (1,335)
301.21152

>  <Cat> (1,335)
S5930

>  <Name> (1,335)
PNU 282987

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
AChR

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
123464-89-1

>  <URL> (1,335)
http://www.selleckchem.com/products/pnu-282987.html

$$$$

csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,336)
4238

>  <Formula> (1,336)
C18H15NO4

>  <MolWeight> (1,336)
309.316

>  <Cat> (1,336)
S5931

>  <Name> (1,336)
BQCA

>  <Synonyms> (1,336)
benzylquinolone carboxylic acid

>  <Target> (1,336)
AChR

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Free Base

>  <CAS> (1,336)
338747-41-4

>  <URL> (1,336)
http://www.selleckchem.com/products/bqca.html

$$$$

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  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
4239

>  <Formula> (1,337)
C13H15N3O2S

>  <MolWeight> (1,337)
277.3421

>  <Cat> (1,337)
S5933

>  <Name> (1,337)
K 858

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Kinesin

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
72926-24-0

>  <URL> (1,337)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,338)
4242

>  <Formula> (1,338)
C4H8O3

>  <MolWeight> (1,338)
104.10452

>  <Cat> (1,338)
S6119

>  <Name> (1,338)
2-Hydroxybutyric acid

>  <Synonyms> (1,338)
¦Á-hydroxybutyrate

>  <Target> (1,338)
Others

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
600-15-7

>  <URL> (1,338)
http://www.selleckchem.com/products/2-hydroxybutyric-acid.html

$$$$

csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
4243

>  <Formula> (1,339)
C13H25NO

>  <MolWeight> (1,339)
211.3437

>  <Cat> (1,339)
S6122

>  <Name> (1,339)
N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide

>  <Form> (1,339)
Free Base

>  <CAS> (1,339)
39711-79-0

$$$$

csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
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 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,340)
4244

>  <Formula> (1,340)
C17H16N4O2S2

>  <MolWeight> (1,340)
372.46454

>  <Cat> (1,340)
S7302

>  <Name> (1,340)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
PKM

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
1221186-53-3

>  <URL> (1,340)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,341)
4247

>  <Formula> (1,341)
C17H12F3NO4S

>  <MolWeight> (1,341)
383.3416896

>  <Cat> (1,341)
S8352

>  <Name> (1,341)
PT2385

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
HIF

>  <Form> (1,341)
Free Base

>  <CAS> (1,341)
1672665-49-4

>  <URL> (1,341)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,342)
4248

>  <Formula> (1,342)
C17H13ClNO5P

>  <MolWeight> (1,342)
377.715581

>  <Cat> (1,342)
S8409

>  <Name> (1,342)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Epigenetic Reader Do

>  <Form> (1,342)
Free Base

>  <CAS> (1,342)
18228-17-6

>  <URL> (1,342)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/08172013112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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1196541-47-5

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ATM/ATR

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2088113-98-6

>  <URL> (1,344)
http://www.selleckchem.com/products/az31.html

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N/A

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PI3K

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1362850-20-1

>  <URL> (1,345)
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PARP

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1446261-44-4

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852391-15-2

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M  END
>  <Mol_ID> (1,348)
4256

>  <Formula> (1,348)
C24H23FN8O2

>  <MolWeight> (1,348)
474.4902232

>  <Cat> (1,348)
S8679

>  <Name> (1,348)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
BTK

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
2230724-66-8

>  <URL> (1,348)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,349)
4258

>  <Formula> (1,349)
C14H11ClN4S2

>  <MolWeight> (1,349)
334.84694

>  <Cat> (1,349)
S8700

>  <Name> (1,349)
TP0427736 HCl

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
ALK

>  <Form> (1,349)
hydrochloride

>  <CAS> (1,349)
864374-00-5

>  <URL> (1,349)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,350)
4260

>  <Formula> (1,350)
C20H21N3O5S

>  <MolWeight> (1,350)
415.46284

>  <Cat> (1,350)
S8714

>  <Name> (1,350)
INCB057643

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Epigenetic Reader Do

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1820889-23-3

>  <URL> (1,350)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,351)
4261

>  <Formula> (1,351)
C28H30FN3O4

>  <MolWeight> (1,351)
491.5539032

>  <Cat> (1,351)
S8723

>  <Name> (1,351)
ABBV-744

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Epigenetic Reader Do

>  <Form> (1,351)
Free Base

>  <CAS> (1,351)
2138861-99-9

>  <URL> (1,351)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,352)
4262

>  <Formula> (1,352)
C18H18FN5O2S

>  <MolWeight> (1,352)
387.4312232

>  <Cat> (1,352)
S8727

>  <Name> (1,352)
Atuveciclib (BAY-1143572)

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
CDK

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
1414943-88-6

>  <URL> (1,352)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,353)
4263

>  <Formula> (1,353)
C20H16N4O

>  <MolWeight> (1,353)
328.36724

>  <Cat> (1,353)
S8729

>  <Name> (1,353)
AZ32

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
ATM/ATR

>  <Form> (1,353)
Free Base

>  <CAS> (1,353)
No CAS

>  <URL> (1,353)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,354)
4265

>  <Formula> (1,354)
C17H20F3N7O2

>  <MolWeight> (1,354)
411.3816096

>  <Cat> (1,354)
S8738

>  <Name> (1,354)
Bimiralisib (PQR309)

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
PI3K

>  <Form> (1,354)
Free Base

>  <CAS> (1,354)
1225037-39-7

>  <URL> (1,354)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/08172013112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,355)
4266

>  <Formula> (1,355)
C26H26FN7O2

>  <MolWeight> (1,355)
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>  <Cat> (1,355)
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>  <Name> (1,355)
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>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
EGFR

>  <Form> (1,355)
Free Base

>  <CAS> (1,355)
1557267-42-1

>  <URL> (1,355)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/08172013112D

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Free Base

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790702-57-7

>  <URL> (1,356)
http://www.selleckchem.com/products/ngi-1ml414.html

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N/A

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PI3K

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Free Base

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1354690-24-6

>  <URL> (1,357)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

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csChFnd80/08172013112D

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FGFR

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1612888-66-0

>  <URL> (1,358)
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csChFnd80/08172013112D

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>  <Formula> (1,360)
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Epigenetic Reader Do

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>  <CAS> (1,360)
2229039-45-4

>  <URL> (1,360)
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S9045 Triptophenolide.cdx
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74285-86-2

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S9051 Asperulosid.cdx
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M  END
>  <Mol_ID> (1,370)
4306

>  <Formula> (1,370)
C22H33NO4

>  <MolWeight> (1,370)
375.50172

>  <Cat> (1,370)
S9056

>  <Name> (1,370)
Tuberostemonine

>  <Form> (1,370)
free base

>  <CAS> (1,370)
1818546

$$$$
S9057 Sinigrin.cdx
csChFnd80/08172013112D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,371)
4307

>  <Formula> (1,371)
C10H16KNO9S2

>  <MolWeight> (1,371)
397.46364

>  <Cat> (1,371)
S9057

>  <Name> (1,371)
Sinigrin

>  <Form> (1,371)
free base

>  <CAS> (1,371)
3952-98-5

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
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  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
4312

>  <Formula> (1,372)
C6H13NO3

>  <MolWeight> (1,372)
147.17232

>  <Cat> (1,372)
S9062

>  <Name> (1,372)
4-Hydroxyisoleucine

>  <Form> (1,372)
free base

>  <CAS> (1,372)
781658-23-9

$$$$
S9065 Songorine.cdx
csChFnd80/08172013112D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 16 15  1  0  0  0  0
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 29 30  1  6  0  0  0
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  1 31  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,373)
4315

>  <Formula> (1,373)
C22H31NO3

>  <MolWeight> (1,373)
357.48644

>  <Cat> (1,373)
S9065

>  <Name> (1,373)
Songorine

>  <Form> (1,373)
free base

>  <CAS> (1,373)
509-24-0

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/08172013112D

 26 28  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
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (1,374)
4319

>  <Formula> (1,374)
C20H20ClNO4

>  <MolWeight> (1,374)
373.8301

>  <Cat> (1,374)
S9069

>  <Name> (1,374)
Jatrorrhizine chloride

>  <CAS> (1,374)
6681-15-8

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,375)
4320

>  <Formula> (1,375)
C21H22O5

>  <MolWeight> (1,375)
354.39638

>  <Cat> (1,375)
S9070

>  <Name> (1,375)
Isoxanthohumol

>  <Form> (1,375)
free base

>  <CAS> (1,375)
70872-29-6

$$$$
S9071 Nootkatone.cdx
csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
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4321

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C15H22O

>  <MolWeight> (1,376)
218.33458

>  <Cat> (1,376)
S9071

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Nootkatone

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free base

>  <CAS> (1,376)
4674-50-4

$$$$
S9072 Sweroside.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,377)
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C16H22O9

>  <MolWeight> (1,377)
358.34048

>  <Cat> (1,377)
S9072

>  <Name> (1,377)
Sweroside

>  <Form> (1,377)
free base

>  <CAS> (1,377)
14215-86-2

$$$$
S9078 Epigoitrin.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,378)
4327

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C5H7NOS

>  <MolWeight> (1,378)
129.18018

>  <Cat> (1,378)
S9078

>  <Name> (1,378)
Epigoitrin

>  <Form> (1,378)
free base

>  <CAS> (1,378)
1072-93-1

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,379)
4329

>  <Formula> (1,379)
C21H20O6

>  <MolWeight> (1,379)
368.3799

>  <Cat> (1,379)
S9080

>  <Name> (1,379)
Anhydroicaritin

>  <Form> (1,379)
free base

>  <CAS> (1,379)
118525-40-9

$$$$
S9085 Corynoline.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,380)
4334

>  <Formula> (1,380)
C21H21NO5

>  <MolWeight> (1,380)
367.39514

>  <Cat> (1,380)
S9085

>  <Name> (1,380)
Corynoline

>  <Form> (1,380)
free base

>  <CAS> (1,380)
18797-79-0

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/08172013112D

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Calycosin-7-O-beta-D-glucoside

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free base

>  <CAS> (1,381)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,382)
4338

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342.40886

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S9089

>  <Name> (1,382)
Magnoflorine

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free base

>  <CAS> (1,382)
88273

$$$$
S9092 Norisoboldine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,383)
4341

>  <Formula> (1,383)
C18H19NO4

>  <MolWeight> (1,383)
313.34776

>  <Cat> (1,383)
S9092

>  <Name> (1,383)
Norisoboldine

>  <Form> (1,383)
free base

>  <CAS> (1,383)
23599-69-1

$$$$
S9093 Nardosinone.cdx
csChFnd80/08172013112D

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>  <Formula> (1,384)
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>  <MolWeight> (1,384)
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>  <Cat> (1,384)
S9093

>  <Name> (1,384)
Nardosinone

>  <Form> (1,384)
free base

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23720-80-1

$$$$
S9094 Pogostone.cdx
csChFnd80/08172013112D

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>  <MolWeight> (1,385)
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free base

>  <CAS> (1,385)
23800-56-8

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/08172013112D

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>  <Name> (1,386)
Dehydrodiisoeugenol

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free base

>  <CAS> (1,386)
2680-81-1

$$$$
S9100 Fraxinellone.cdx
csChFnd80/08172013112D

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S9121 Irigenin.cdx
csChFnd80/08172013112D

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S9122 Tectorigenin.cdx
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M  END
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>  <Cat> (1,397)
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Schizandrol B

>  <Form> (1,397)
free base

>  <CAS> (1,397)
58546-54-6

$$$$
S9127 Carnosol.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,398)
4370

>  <Formula> (1,398)
C20H26O4

>  <MolWeight> (1,398)
330.41804

>  <Cat> (1,398)
S9127

>  <Name> (1,398)
Carnosol

>  <Form> (1,398)
free base

>  <CAS> (1,398)
5957-80-2

$$$$
S9132 Harpagide.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,399)
4373

>  <Formula> (1,399)
C15H24O10

>  <MolWeight> (1,399)
364.34506

>  <Cat> (1,399)
S9132

>  <Name> (1,399)
Harpagide

>  <Form> (1,399)
free base

>  <CAS> (1,399)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/08172013112D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,400)
4374

>  <Formula> (1,400)
C22H18O12

>  <MolWeight> (1,400)
474.37112

>  <Cat> (1,400)
S9133

>  <Name> (1,400)
Chicoric acid

>  <Form> (1,400)
free base

>  <CAS> (1,400)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,401)
4376

>  <Formula> (1,401)
C15H22O2

>  <MolWeight> (1,401)
234.33398

>  <Cat> (1,401)
S9135

>  <Name> (1,401)
Artemisic acid

>  <Form> (1,401)
free base

>  <CAS> (1,401)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,402)
4377

>  <Formula> (1,402)
C16H18O9

>  <MolWeight> (1,402)
354.30872

>  <Cat> (1,402)
S9136

>  <Name> (1,402)
Neochlorogenic acid

>  <Form> (1,402)
free base

>  <CAS> (1,402)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,403)
4378

>  <Formula> (1,403)
C18H22O5

>  <MolWeight> (1,403)
318.36428

>  <Cat> (1,403)
S9137

>  <Name> (1,403)
Erianin

>  <Form> (1,403)
free base

>  <CAS> (1,403)
95041-90-0

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/08172013112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,404)
4380

>  <Formula> (1,404)
C17H14O3

>  <MolWeight> (1,404)
266.29126

>  <Cat> (1,404)
S9139

>  <Name> (1,404)
5-Methyl-7-methoxyisoflavone

>  <Form> (1,404)
free base

>  <CAS> (1,404)
82517-12-2

$$$$
S9148 Peiminine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,405)
4386

>  <Formula> (1,405)
C27H43NO3

>  <MolWeight> (1,405)
429.63522

>  <Cat> (1,405)
S9148

>  <Name> (1,405)
Peiminine

>  <Form> (1,405)
free base

>  <CAS> (1,405)
18059-10-4

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,406)
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free base

>  <CAS> (1,406)
78478-28-1

$$$$
S9152 Epiberberine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,407)
4390

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>  <MolWeight> (1,407)
336.36122

>  <Cat> (1,407)
S9152

>  <Name> (1,407)
Epiberberine

>  <Form> (1,407)
free base

>  <CAS> (1,407)
1816598

$$$$
S9154 Chelidonine.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,408)
4392

>  <Formula> (1,408)
C20H19NO5

>  <MolWeight> (1,408)
353.36856

>  <Cat> (1,408)
S9154

>  <Name> (1,408)
Chelidonine

>  <Form> (1,408)
free base

>  <CAS> (1,408)
476-32-4

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,409)
4393

>  <Formula> (1,409)
C17H14O7

>  <MolWeight> (1,409)
330.28886

>  <Cat> (1,409)
S9155

>  <Name> (1,409)
Aurantio-obtusin

>  <Form> (1,409)
free base

>  <CAS> (1,409)
67979-25-3

$$$$
S9158 Atractylon.cdx
csChFnd80/08172013112D

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4394

>  <Formula> (1,410)
C15H20O

>  <MolWeight> (1,410)
216.3187

>  <Cat> (1,410)
S9158

>  <Name> (1,410)
Atractylon

>  <Form> (1,410)
free base

>  <CAS> (1,410)
6989-21-5

$$$$
S9162 Rubimaillin.cdx
csChFnd80/08172013112D

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S9162

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Rubimaillin

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55481-88-4

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/08172013112D

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 18 17  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
4405

>  <Formula> (1,417)
C20H24NO4+

>  <MolWeight> (1,417)
342.40886

>  <Cat> (1,417)
S9172

>  <Name> (1,417)
Phellodendrine

>  <Form> (1,417)
free base

>  <CAS> (1,417)
6873-13-8

$$$$
S9173 Sec-O-Glucosylhamaudol.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,418)
4406

>  <Formula> (1,418)
C21H26O10

>  <MolWeight> (1,418)
438.42514

>  <Cat> (1,418)
S9173

>  <Name> (1,418)
Sec-O-Glucosylhamaudol

>  <Form> (1,418)
free base

>  <CAS> (1,418)
80681-44-3

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/08172013112D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,419)
4407

>  <Formula> (1,419)
C11H6O4

>  <MolWeight> (1,419)
202.16294

>  <Cat> (1,419)
S9174

>  <Name> (1,419)
Xanthotoxol

>  <Form> (1,419)
free base

>  <CAS> (1,419)
2009-24-7

$$$$
S9176 Pimpinellin.cdx
csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,420)
4408

>  <Formula> (1,420)
C13H10O5

>  <MolWeight> (1,420)
246.2155

>  <Cat> (1,420)
S9176

>  <Name> (1,420)
Pimpinellin

>  <CAS> (1,420)
131-12-4

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/08172013112D

 25 24  0  0  0  0  0  0  0  0999 V2000
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   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
4409

>  <Formula> (1,421)
C17H24N2O5S

>  <MolWeight> (1,421)
368.44786

>  <Cat> (1,421)
S9178

>  <Name> (1,421)
Sinapine thiocyanate

>  <Form> (1,421)
free base

>  <CAS> (1,421)
7431-77-8

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/08172013112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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4168-17-6

$$$$
S9180 Tussilagone.cdx
csChFnd80/08172013112D

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4411

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S9180

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Tussilagone

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free base

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104012-37-5

$$$$
S9182 Crebanine.cdx
csChFnd80/08172013112D

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4413

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C20H21NO4

>  <MolWeight> (1,424)
339.38504

>  <Cat> (1,424)
S9182

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Crebanine

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free base

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25127-29-1

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/08172013112D

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4416

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>  <Cat> (1,425)
S9185

>  <Name> (1,425)
Nitidine Chloride

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free base

>  <CAS> (1,425)
13063-04-2

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/08172013112D

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4418

>  <Formula> (1,426)
C20H24ClNO4

>  <MolWeight> (1,426)
377.86186

>  <Cat> (1,426)
S9188

>  <Name> (1,426)
Magnoflorinechloride

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free base

>  <CAS> (1,426)
6681-18-1

$$$$
S9194 Toddalolactone.cdx
csChFnd80/08172013112D

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 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
4422

>  <Formula> (1,427)
C16H20O6

>  <MolWeight> (1,427)
308.3264

>  <Cat> (1,427)
S9194

>  <Name> (1,427)
Toddalolactone

>  <Form> (1,427)
Toddalolactone

>  <CAS> (1,427)
483-90-9

$$$$
S9204 Oroxylin A.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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 11 14  1  0  0  0  0
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 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> (1,428)
4426

>  <Formula> (1,428)
C16H12O5

>  <MolWeight> (1,428)
284.26348

>  <Cat> (1,428)
S9204

>  <Name> (1,428)
Oroxylin A

>  <Form> (1,428)
free base

>  <CAS> (1,428)
480-11-5

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6315    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
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 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
4427

>  <Formula> (1,429)
C16H12O6

>  <MolWeight> (1,429)
300.26288

>  <Cat> (1,429)
S9205

>  <Name> (1,429)
Hydroxygenkwanin

>  <Form> (1,429)
free base

>  <CAS> (1,429)
20243-59-8

$$$$
S9206 Hydroprotopine.cdx
csChFnd80/08172013112D

 26 31  0  0  0  0  0  0  0  0999 V2000
    2.1481    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7931    4.1991    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9985    4.8989    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.9985    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 18 13  1  0  0  0  0
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 21  2  1  0  0  0  0
 17 22  1  0  0  0  0
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 24 18  1  0  0  0  0
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  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
4428

>  <Formula> (1,430)
C20H20NO5+

>  <MolWeight> (1,430)
354.3765

>  <Cat> (1,430)
S9206

>  <Name> (1,430)
Hydroprotopine

>  <Form> (1,430)
free base

>  <CAS> (1,430)
128397-41-1

$$$$
S9219 Huperzine B.cdx
csChFnd80/08172013112D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.6253    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0459    2.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6141    4.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    2.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4178    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 17  1  1  0  0  0
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 16 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,431)
4434

>  <Formula> (1,431)
C16H20N2O

>  <MolWeight> (1,431)
256.3428

>  <Cat> (1,431)
S9219

>  <Name> (1,431)
Huperzine B

>  <Form> (1,431)
free base

>  <CAS> (1,431)
103548-82-9

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/08172013112D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.7605    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.2000    0.0000 C   0  0  1  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
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,432)
4435

>  <Formula> (1,432)
C19H18ClNO4

>  <MolWeight> (1,432)
359.80352

>  <Cat> (1,432)
S9220

>  <Name> (1,432)
Stylopine hydrochloride

>  <Form> (1,432)
free base

>  <CAS> (1,432)
96087-21-7

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,433)
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>  <Formula> (1,433)
C10H10O3

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178.1846

>  <Cat> (1,433)
S9221

>  <Name> (1,433)
Ferulaldehyde

>  <Form> (1,433)
free base

>  <CAS> (1,433)
458-36-6

$$$$
S9223 Talatisamine.cdx
csChFnd80/08172013112D

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4438

>  <Formula> (1,434)
C24H39NO5

>  <MolWeight> (1,434)
421.57016

>  <Cat> (1,434)
S9223

>  <Name> (1,434)
Talatisamine

>  <Form> (1,434)
free base

>  <CAS> (1,434)
20501-56-8

$$$$

csChFnd80/08172013112D

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>  <Mol_ID> (1,435)
4440

>  <Formula> (1,435)
C16H11N3O2

>  <MolWeight> (1,435)
277.27744

>  <Cat> (1,435)
S2009

>  <Name> (1,435)
Indirubin-3'-monoxime

>  <Synonyms> (1,435)
Indirubin-3'-oxime

>  <Target> (1,435)
CDK

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
160807-49-8

>  <URL> (1,435)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/08172013112D

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4441

>  <Formula> (1,436)
C20H20N4O3S

>  <MolWeight> (1,436)
396.4628

>  <Cat> (1,436)
S2039

>  <Name> (1,436)
IRAK inhibitor 6

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
IL Receptor

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
1042672-97-8

>  <URL> (1,436)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9225 Santalol.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,437)
4442

>  <Formula> (1,437)
C15H24O

>  <MolWeight> (1,437)
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>  <Cat> (1,437)
S9225

>  <Name> (1,437)
Santalol

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free base

>  <CAS> (1,437)
11031-45-1

$$$$
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csChFnd80/08172013112D

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  4 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,442)
4452

>  <Formula> (1,442)
C29H44O6

>  <MolWeight> (1,442)
488.65606

>  <Cat> (1,442)
S9238

>  <Name> (1,442)
Polygalic acid

>  <Form> (1,442)
free base

>  <CAS> (1,442)
1260-04-4

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/08172013112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 18  1  6  0  0  0
  6  7  1  0  0  0  0
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  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
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  1 18  1  0  0  0  0
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  5  2  1  0  0  0  0
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 27 28  1  0  0  0  0
 10 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,443)
4453

>  <Formula> (1,443)
C22H26N2O4

>  <MolWeight> (1,443)
382.45284

>  <Cat> (1,443)
S9239

>  <Name> (1,443)
Isocorynoxeine

>  <Form> (1,443)
free base

>  <CAS> (1,443)
51014-29-0

$$$$
S9243 Protosappanin B.cdx
csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  1  8  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
  2 12  2  0  0  0  0
  3  9  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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 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
4457

>  <Formula> (1,444)
C16H16O6

>  <MolWeight> (1,444)
304.29464

>  <Cat> (1,444)
S9243

>  <Name> (1,444)
Protosappanin B

>  <CAS> (1,444)
102036-29-3

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    6.0684    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
4458

>  <Formula> (1,445)
C20H24ClNO4

>  <MolWeight> (1,445)
377.86186

>  <Cat> (1,445)
S9245

>  <Name> (1,445)
Phellodendrine chloride

>  <Form> (1,445)
free base

>  <CAS> (1,445)
104112-82-5

$$$$
S9250 Isosilybin.cdx
csChFnd80/08172013112D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,446)
4462

>  <Formula> (1,446)
C25H22O10

>  <MolWeight> (1,446)
482.43618

>  <Cat> (1,446)
S9250

>  <Name> (1,446)
Isosilybin

>  <Form> (1,446)
free base

>  <CAS> (1,446)
72581-71-6

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/08172013112D

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S9275 Isoguanosine.cdx
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c-Kit

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>  <Mol_ID> (1,458)
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>  <Formula> (1,458)
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>  <MolWeight> (1,458)
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>  <Cat> (1,458)
S9276

>  <Name> (1,458)
Alisol B

>  <Form> (1,458)
free base

>  <CAS> (1,458)
18649-93-9

$$$$
S9277 Alisol A.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,459)
4482

>  <Formula> (1,459)
C30H50O5

>  <MolWeight> (1,459)
490.715

>  <Cat> (1,459)
S9277

>  <Name> (1,459)
Alisol A

>  <Form> (1,459)
free base

>  <CAS> (1,459)
19885-10-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,460)
4484

>  <Formula> (1,460)
C20H18O5

>  <MolWeight> (1,460)
338.35392

>  <Cat> (1,460)
S9280

>  <Name> (1,460)
Demethoxycurcumin

>  <Form> (1,460)
free base

>  <CAS> (1,460)
22608-11-3

$$$$
S9283 Aristolone.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,461)
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>  <Formula> (1,461)
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>  <MolWeight> (1,461)
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>  <Cat> (1,461)
S9283

>  <Name> (1,461)
Aristolone

>  <Form> (1,461)
free base

>  <CAS> (1,461)
25274-27-5

$$$$
S9284 Aloesin.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,468)
4500

>  <Formula> (1,468)
C20H16O4

>  <MolWeight> (1,468)
320.33864

>  <Cat> (1,468)
S9298

>  <Name> (1,468)
Corylin

>  <Form> (1,468)
free base

>  <CAS> (1,468)
53947-92-5

$$$$
S9301 Verbenalin.cdx
csChFnd80/08172013112D

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    4.4487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  3 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,469)
4502

>  <Formula> (1,469)
C17H24O10

>  <MolWeight> (1,469)
388.36646

>  <Cat> (1,469)
S9301

>  <Name> (1,469)
Verbenalin

>  <Form> (1,469)
free base

>  <CAS> (1,469)
548-37-8

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/08172013112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (1,470)
4505

>  <Formula> (1,470)
C17H26O11

>  <MolWeight> (1,470)
406.38174

>  <Cat> (1,470)
S9307

>  <Name> (1,470)
Shanzhiside methyl ester

>  <Form> (1,470)
free base

>  <CAS> (1,470)
64421-28-9

$$$$
S9309 Micheliolide.cdx
csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,471)
4506

>  <Formula> (1,471)
C15H20O3

>  <MolWeight> (1,471)
248.3175

>  <Cat> (1,471)
S9309

>  <Name> (1,471)
Micheliolide

>  <Form> (1,471)
free base

>  <CAS> (1,471)
68370-47-8

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/08172013112D

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 12  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,472)
4507

>  <Formula> (1,472)
C22H28N2O4

>  <MolWeight> (1,472)
384.46872

>  <Cat> (1,472)
S9310

>  <Name> (1,472)
Isorhychophylline

>  <Form> (1,472)
free base

>  <CAS> (1,472)
1811243

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/08172013112D

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    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,479)
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>  <MolWeight> (1,479)
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S5277

>  <Name> (1,479)
INCB032304

>  <Target> (1,479)
Others

>  <CAS> (1,479)
941685-27-4

>  <URL> (1,479)
http://selleckchem.com/products/.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,480)
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>  <Formula> (1,480)
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S5400

>  <Name> (1,480)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (1,480)
FKSG80

>  <Form> (1,480)
free base

>  <CAS> (1,480)
53984-36-4

>  <URL> (1,480)
http://selleckchem.com/products/.html

$$$$
S5591 Ectoine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,481)
4532

>  <Formula> (1,481)
C6H10N2O2

>  <MolWeight> (1,481)
142.1558

>  <Cat> (1,481)
S5591

>  <Name> (1,481)
Ectoine

>  <Form> (1,481)
free base

>  <CAS> (1,481)
96702-03-3

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,482)
4536

>  <Formula> (1,482)
C10H20O3

>  <MolWeight> (1,482)
188.264

>  <Cat> (1,482)
S5370

>  <Name> (1,482)
10-Hydroxydecanoic acid

>  <Target> (1,482)
Others

>  <Form> (1,482)
free base

>  <CAS> (1,482)
1679-53-4

>  <URL> (1,482)
http://selleckchem.com/products/.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,483)
4540

>  <Formula> (1,483)
C9H6O3

>  <MolWeight> (1,483)
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>  <Cat> (1,483)
S5548

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7-Hydroxy-4-chromone

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Src

>  <Form> (1,483)
free base

>  <CAS> (1,483)
59887-89-7

>  <URL> (1,483)
http://selleckchem.com/products/.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,484)
4543

>  <Formula> (1,484)
C7H8O2

>  <MolWeight> (1,484)
124.13722

>  <Cat> (1,484)
S5616

>  <Name> (1,484)
4-Methylcatechol

>  <Target> (1,484)
Others

>  <Form> (1,484)
free base

>  <CAS> (1,484)
452-86-8

>  <URL> (1,484)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,485)
4548

>  <Formula> (1,485)
C13H19NO4

>  <MolWeight> (1,485)
253.29426

>  <Cat> (1,485)
S5221

>  <Name> (1,485)
Diludine

>  <Target> (1,485)
Others

>  <CAS> (1,485)
1149-23-1

>  <URL> (1,485)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,486)
4555

>  <Formula> (1,486)
C11H12O4

>  <MolWeight> (1,486)
208.21058

>  <Cat> (1,486)
S5640

>  <Name> (1,486)
Ethyl caffeate

>  <Target> (1,486)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (1,486)
102-37-4

>  <URL> (1,486)
http://selleckchem.com/products/.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/08172013112D

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    1.2137    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    3.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0628    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.0995    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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (1,487)
4563

>  <Formula> (1,487)
C11H13NO3

>  <MolWeight> (1,487)
207.22582

>  <Cat> (1,487)
S5303

>  <Name> (1,487)
N-Acetyl-DL-phenylalanine

>  <Synonyms> (1,487)
"2-acetamido-3-phenylpropanoic acid
Ac-DL-Phe-OH
N-acetylphenylalanine
N-acetylphenylalanine, (D)-

>  <Target> (1,487)
Others

>  <CAS> (1,487)
2901-75-9

>  <URL> (1,487)
http://selleckchem.com/products/.html

$$$$
S5396 4'-Hydroxypropiophenone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
4565

>  <Formula> (1,488)
C9H10O2

>  <MolWeight> (1,488)
150.1745

>  <Cat> (1,488)
S5396

>  <Name> (1,488)
4'-Hydroxypropiophenone

>  <Target> (1,488)
APE1

>  <Form> (1,488)
free base

>  <CAS> (1,488)
70-70-2 

>  <URL> (1,488)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
4572

>  <Formula> (1,489)
C10H14O2

>  <MolWeight> (1,489)
166.21696

>  <Cat> (1,489)
S4997

>  <Name> (1,489)
4-Butylresorcinol

>  <Target> (1,489)
Tyrosinase

>  <CAS> (1,489)
18979-61-8

>  <URL> (1,489)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
4579

>  <Formula> (1,490)
C6H12O6

>  <MolWeight> (1,490)
180.15588

>  <Cat> (1,490)
S5387

>  <Name> (1,490)
D-Tagatose

>  <Target> (1,490)
Others

>  <Form> (1,490)
free base

>  <CAS> (1,490)
87-81-0 

>  <URL> (1,490)
http://selleckchem.com/products/.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  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  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
4581

>  <Formula> (1,491)
C18H18O5

>  <MolWeight> (1,491)
314.33252

>  <Cat> (1,491)
S5600

>  <Name> (1,491)
Flavokawain A

>  <Target> (1,491)
ABCG2

>  <Form> (1,491)
free base

>  <CAS> (1,491)
3420-72-2

>  <URL> (1,491)
http://selleckchem.com/products/.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6567    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    1.6492    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4362    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    6.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    6.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7188    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9216    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  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
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,492)
4583

>  <Formula> (1,492)
C15H13ClN2O5

>  <MolWeight> (1,492)
336.72712

>  <Cat> (1,492)
S5602

>  <Name> (1,492)
Gallocyanine

>  <Target> (1,492)
Others

>  <Form> (1,492)
free base

>  <CAS> (1,492)
1562-85-2

>  <URL> (1,492)
http://selleckchem.com/products/.html

$$$$
S5603 5-Bromocytosine.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4300    2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    4.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8183    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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> (1,493)
4584

>  <Formula> (1,493)
C4H4BrN3O

>  <MolWeight> (1,493)
189.99806

>  <Cat> (1,493)
S5603

>  <Name> (1,493)
5-Bromocytosine

>  <Target> (1,493)
XDH

>  <Form> (1,493)
free base

>  <CAS> (1,493)
2240-25-7

>  <URL> (1,493)
http://selleckchem.com/products/.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/08172013112D

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    6.0622    2.8002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,494)
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>  <MolWeight> (1,494)
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S5605

>  <Name> (1,494)
Tos-Arg-OMe.HCl

>  <Target> (1,494)
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>  <Form> (1,494)
free base

>  <CAS> (1,494)
1784-03-8

>  <URL> (1,494)
http://selleckchem.com/products/.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,495)
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>  <Formula> (1,495)
H4N2O2S

>  <MolWeight> (1,495)
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>  <Cat> (1,495)
S5606

>  <Name> (1,495)
Sulfamide

>  <Target> (1,495)
CA6

>  <Form> (1,495)
free base

>  <CAS> (1,495)
7803-58-9

>  <URL> (1,495)
http://selleckchem.com/products/.html

$$$$
S5607 4,4prime-Bis(4-aminophenoxy)biphenyl.cdx
csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,496)
4587

>  <Formula> (1,496)
C24H20N2O2

>  <MolWeight> (1,496)
368.4278

>  <Cat> (1,496)
S5607

>  <Name> (1,496)
4,4prime-Bis(4-aminophenoxy)biphenyl

>  <Target> (1,496)
Others

>  <Form> (1,496)
free base

>  <CAS> (1,496)
13080-85-8

>  <URL> (1,496)
http://selleckchem.com/products/.html

$$$$
S5610 Indole-3-acetamide.cdx
csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,497)
4589

>  <Formula> (1,497)
C10H10N2O

>  <MolWeight> (1,497)
174.1992

>  <Cat> (1,497)
S5610

>  <Name> (1,497)
Indole-3-acetamide

>  <Target> (1,497)
Others

>  <Form> (1,497)
free base

>  <CAS> (1,497)
879-37-8

>  <URL> (1,497)
http://selleckchem.com/products/.html

$$$$
S5503 O-Acetyl-L-carnitine hydrochloride.cdx
csChFnd80/08172013112D

 15 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,498)
4592

>  <Formula> (1,498)
C9H18ClNO4

>  <MolWeight> (1,498)
239.69652

>  <Cat> (1,498)
S5503

>  <Name> (1,498)
O-Acetyl-L-carnitine hydrochloride

>  <Target> (1,498)
Others

>  <CAS> (1,498)
5080-50-2

>  <URL> (1,498)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/08172013112D

 34 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,499)
4598

>  <Formula> (1,499)
C28H31ClN2O3

>  <MolWeight> (1,499)
479.01034

>  <Cat> (1,499)
S5641

>  <Name> (1,499)
Rhodamine B

>  <Target> (1,499)
Others

>  <CAS> (1,499)
81-88-9

>  <URL> (1,499)
http://selleckchem.com/products/.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/08172013112D

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>  <Mol_ID> (1,500)
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Leonurine Hydrochloride

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free base

>  <CAS> (1,500)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/08172013112D

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C22H28N2O4

>  <MolWeight> (1,501)
384.46872

>  <Cat> (1,501)
S9027

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Corynoxine

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free base

>  <CAS> (1,501)
6877-32-3

$$$$
S9038 Calycosin.cdx
csChFnd80/08172013112D

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4602

>  <Formula> (1,502)
C16H12O5

>  <MolWeight> (1,502)
284.26348

>  <Cat> (1,502)
S9038

>  <Name> (1,502)
Calycosin

>  <Form> (1,502)
free base

>  <CAS> (1,502)
20575-57-9

$$$$
S5704 Myclobutanil.cdx
csChFnd80/08172013112D

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>  <MolWeight> (1,503)
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Fungal

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free base

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88671-89-0

>  <URL> (1,503)
http://selleckchem.com/products/.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/08172013112D

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4612

>  <Formula> (1,504)
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>  <MolWeight> (1,504)
332.43392

>  <Cat> (1,504)
S9008

>  <Name> (1,504)
20-Deoxyingenol

>  <Form> (1,504)
free base

>  <CAS> (1,504)
54706-99-9

$$$$
S9013 Paulownin.cdx
csChFnd80/08172013112D

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13040-46-5

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csChFnd80/08172013112D

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csChFnd80/08172013112D

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Chlorindione

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free base

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1146-99-2

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$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/08172013112D

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122-78-1

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136831-48-6

>  <URL> (1,509)
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S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/08172013112D

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973-67-1

$$$$
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csChFnd80/08172013112D

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>  <Name> (1,511)
S-(-)-Cotinine

>  <Form> (1,511)
free base

>  <CAS> (1,511)
486-56-6

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
4639

>  <Formula> (1,512)
C11H12O4

>  <MolWeight> (1,512)
208.21058

>  <Cat> (1,512)
S9341

>  <Name> (1,512)
3,4-Dimethoxycinnamic acid

>  <Form> (1,512)
free base

>  <CAS> (1,512)
2316-26-9

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/08172013112D

 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> (1,513)
4640

>  <Formula> (1,513)
C10H6O2

>  <MolWeight> (1,513)
158.15344

>  <Cat> (1,513)
S9342

>  <Name> (1,513)
1,4-Naphthoquinone

>  <Form> (1,513)
free base

>  <CAS> (1,513)
130-15-4

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
4645

>  <Formula> (1,514)
C15H8O4

>  <MolWeight> (1,514)
252.22162

>  <Cat> (1,514)
S9359

>  <Name> (1,514)
Anthraquinone-2-carboxylic Acid

>  <Form> (1,514)
free base

>  <CAS> (1,514)
117-78-2

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
4647

>  <Formula> (1,515)
C8H8O2

>  <MolWeight> (1,515)
136.14792

>  <Cat> (1,515)
S9375

>  <Name> (1,515)
2'-Hydroxyacetophenone

>  <Form> (1,515)
free base

>  <CAS> (1,515)
118-93-4

$$$$
S9376 Benzylacetone.cdx
csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  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
M  END
>  <Mol_ID> (1,516)
4648

>  <Formula> (1,516)
C10H12O

>  <MolWeight> (1,516)
148.20168

>  <Cat> (1,516)
S9376

>  <Name> (1,516)
Benzylacetone

>  <Form> (1,516)
free base

>  <CAS> (1,516)
2550-26-7

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,517)
4649

>  <Formula> (1,517)
C12H14O3

>  <MolWeight> (1,517)
206.23776

>  <Cat> (1,517)
S9377

>  <Name> (1,517)
Eugenyl acetate

>  <Form> (1,517)
free base

>  <CAS> (1,517)
93-28-7

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/08172013112D

 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> (1,518)
4650

>  <Formula> (1,518)
C9H8O2

>  <MolWeight> (1,518)
148.15862

>  <Cat> (1,518)
S9379

>  <Name> (1,518)
Dihydrocoumarin

>  <Form> (1,518)
free base

>  <CAS> (1,518)
119-84-6

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6094    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
4651

>  <Formula> (1,519)
C6H6O2

>  <MolWeight> (1,519)
110.11064

>  <Cat> (1,519)
S9381

>  <Name> (1,519)
5-Methyl furfural

>  <Target> (1,519)
Others

>  <Form> (1,519)
free base

>  <CAS> (1,519)
620-02-0

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
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260264-93-5

>  <URL> (1,527)
http://selleckchem.com/products/gi254023x.html

$$$$
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>  <Target> (1,528)
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>  <CAS> (1,528)
6025-53-2

>  <URL> (1,528)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/08172013112D

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>  <Name> (1,529)
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>  <Target> (1,529)
COX

>  <Form> (1,529)
free base

>  <CAS> (1,529)
169590-41-4 

>  <URL> (1,529)
http://selleckchem.com/products/deracoxib.html

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Verinurad (RDEA3170).cdx
csChFnd80/08172013112D

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>  <Formula> (1,530)
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>  <Target> (1,530)
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>  <Form> (1,530)
free base

>  <CAS> (1,530)
1352792-74-5

>  <URL> (1,530)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/08172013112D

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dopamine

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306-08-1

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Tubastatin A hydrochloride.cdx
csChFnd80/08172013112D

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>  <Name> (1,532)
Tubastatin A

>  <Target> (1,532)
others

>  <CAS> (1,532)
1252003-15-8

>  <URL> (1,532)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

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    6.0622    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.8158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.3324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7028    3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
  1 16  1  0  0  0  0
  9 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
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,533)
4701

>  <Formula> (1,533)
C17H18Cl2FN3O3

>  <MolWeight> (1,533)
402.2475232

>  <Cat> (1,533)
S4315

>  <Name> (1,533)
Clinafoxacin HCl

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Others

>  <Form> (1,533)
Hydrochloride

>  <CAS> (1,533)
105956-99-8

>  <URL> (1,533)
http://www.selleckchem.com/products/clinafoxacin-hcl.html

$$$$

csChFnd80/08172013112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.4809    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    6.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    5.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328    1.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4162    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    3.3548    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  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
4703

>  <Formula> (1,534)
C18H22ClN3O

>  <MolWeight> (1,534)
331.83978

>  <Cat> (1,534)
S4319

>  <Name> (1,534)
Dibenzepine HCl

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Others

>  <Form> (1,534)
hydrochloride

>  <CAS> (1,534)
315-80-0 

>  <URL> (1,534)
http://www.selleckchem.com/products/dibenzepine-hcl.html

$$$$

csChFnd80/08172013112D

 12  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,535)
4704

>  <Formula> (1,535)
C6H17Cl2N3S

>  <MolWeight> (1,535)
234.19028

>  <Cat> (1,535)
S4320

>  <Name> (1,535)
Dimaprit 2HCl

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Others

>  <Form> (1,535)
Dihydrochloride

>  <CAS> (1,535)
23256-33-9

>  <URL> (1,535)
http://www.selleckchem.com/products/dimaprit-2hcl.html

$$$$

csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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
  8 17  1  0  0  0  0
  3 18  1  0  0  0  0
 19 20  3  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
4713

>  <Formula> (1,536)
C20H24N2O4

>  <MolWeight> (1,536)
356.41556

>  <Cat> (1,536)
S4380

>  <Name> (1,536)
Nomifensine Maleate

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Others

>  <Form> (1,536)
Maleate

>  <CAS> (1,536)
32795-47-4

>  <URL> (1,536)
http://www.selleckchem.com/products/nomifensine-maleate.html

$$$$

csChFnd80/08172013112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  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
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,537)
4717

>  <Formula> (1,537)
C17H19N3O4

>  <MolWeight> (1,537)
329.35046

>  <Cat> (1,537)
S4409

>  <Name> (1,537)
Quipazine Maleate

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Others

>  <Form> (1,537)
Maleate

>  <CAS> (1,537)
5786-68-5

>  <URL> (1,537)
http://www.selleckchem.com/products/quipazine-maleate.html

$$$$

csChFnd80/08172013112D

  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.0124    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
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
M  END
>  <Mol_ID> (1,538)
4718

>  <Formula> (1,538)
C6H10O3

>  <MolWeight> (1,538)
130.1418

>  <Cat> (1,538)
S4412

>  <Name> (1,538)
DL-Mevalonic Acid Lactone

>  <Synonyms> (1,538)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (1,538)
Others

>  <Form> (1,538)
Free Base

>  <CAS> (1,538)
674-26-0

>  <URL> (1,538)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2024    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8397    4.1523    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5397    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,539)
4719

>  <Formula> (1,539)
C6H6AsNO5

>  <MolWeight> (1,539)
247.03714

>  <Cat> (1,539)
S4413

>  <Name> (1,539)
Nitarsone

>  <Synonyms> (1,539)
4-Nitrobenzenearsonic acid

>  <Target> (1,539)
Others

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
98-72-6

>  <URL> (1,539)
http://www.selleckchem.com/products/nitarsone.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
4720

>  <Formula> (1,540)
C9H11NO2

>  <MolWeight> (1,540)
165.18914

>  <Cat> (1,540)
S4524

>  <Name> (1,540)
2-Ethoxybenzamide

>  <Synonyms> (1,540)
Ethenzamide

>  <Target> (1,540)
Immunology & Inflamm

>  <Form> (1,540)
Free Base

>  <CAS> (1,540)
938-73-8

>  <URL> (1,540)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,541)
4721

>  <Formula> (1,541)
C8H15NO3

>  <MolWeight> (1,541)
173.2096

>  <Cat> (1,541)
S4534

>  <Name> (1,541)
6-Acetamidohexanoic acid

>  <Synonyms> (1,541)
6-Acetamidocaproic acid

>  <Target> (1,541)
Others

>  <Form> (1,541)
Free Base

>  <CAS> (1,541)
57-08-9

>  <URL> (1,541)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,542)
4724

>  <Formula> (1,542)
C9H10O3

>  <MolWeight> (1,542)
166.1739

>  <Cat> (1,542)
S4568

>  <Name> (1,542)
Ethylvanillin

>  <Synonyms> (1,542)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (1,542)
Others

>  <Form> (1,542)
Free Base

>  <CAS> (1,542)
121-32-4

>  <URL> (1,542)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.1551    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.8308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9827    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    3.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3969    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  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
4733

>  <Formula> (1,543)
C6H8O3

>  <MolWeight> (1,543)
128.12592

>  <Cat> (1,543)
S5178

>  <Name> (1,543)
4-Hydroxy-2,5-dimethyl-3(2H)furanone

>  <Synonyms> (1,543)
furaneol, HDMF

>  <Target> (1,543)
Others

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
3658-77-3

>  <URL> (1,543)
http://www.selleckchem.com/products/4-hydroxy-2-5-dimethyl-3-2h-furanone.html

$$$$

csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    5.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    3.7431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7221    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 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 13  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
4735

>  <Formula> (1,544)
C18H21ClN2O4S

>  <MolWeight> (1,544)
396.88834

>  <Cat> (1,544)
S5182

>  <Name> (1,544)
GSK4112

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
Others

>  <Form> (1,544)
Free Base

>  <CAS> (1,544)
1216744-19-2

>  <URL> (1,544)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
4744

>  <Formula> (1,545)
C6H11NO2

>  <MolWeight> (1,545)
129.15704

>  <Cat> (1,545)
S5612

>  <Name> (1,545)
Isonipecotic acid

>  <Synonyms> (1,545)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (1,545)
GABA Receptor

>  <Form> (1,545)
Free Base

>  <CAS> (1,545)
498-94-2

>  <URL> (1,545)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/08172013112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1248    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    2.4726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    4.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
4745

>  <Formula> (1,546)
C3H4N2OS

>  <MolWeight> (1,546)
116.14166

>  <Cat> (1,546)
S5613

>  <Name> (1,546)
2-Thiohydantoin

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
503-87-7

>  <URL> (1,546)
http://www.selleckchem.com/products/2-thiohydantoin.html

$$$$

csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
4758

>  <Formula> (1,547)
C15H14O3

>  <MolWeight> (1,547)
242.26986

>  <Cat> (1,547)
S5684

>  <Name> (1,547)
Lapachol

>  <Synonyms> (1,547)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,547)
Anti-infection

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
84-79-7

>  <URL> (1,547)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/08172013112D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    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    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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,548)
4760

>  <Formula> (1,548)
C15H8N2O2

>  <MolWeight> (1,548)
248.23622

>  <Cat> (1,548)
S5686

>  <Name> (1,548)
Tryptanthrin

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Immunology & Inflamm

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
13220-57-0

>  <URL> (1,548)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4344    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    2.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    4.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0271    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
4762

>  <Formula> (1,549)
C10H13N5

>  <MolWeight> (1,549)
203.24372

>  <Cat> (1,549)
S5690

>  <Name> (1,549)
Triacanthine

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <Form> (1,549)
Free Base

>  <CAS> (1,549)
2365-40-4

>  <URL> (1,549)
http://www.selleckchem.com/products/triacanthine.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0124    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   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
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.9124    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
    6.4373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  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
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
4763

>  <Formula> (1,550)
C12H20O2

>  <MolWeight> (1,550)
196.286

>  <Cat> (1,550)
S5691

>  <Name> (1,550)
Terpinyl Acetate

>  <Synonyms> (1,550)
alpha-Terpinyl acetate

>  <Target> (1,550)
Others

>  <Form> (1,550)
Acetate

>  <CAS> (1,550)
80-26-2

>  <URL> (1,550)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    7.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    9.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   10.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750   11.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   11.0531    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,551)
4767

>  <Formula> (1,551)
C16H16N4O2S2

>  <MolWeight> (1,551)
360.45384

>  <Cat> (1,551)
S5696

>  <Name> (1,551)
JNJ0966

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Others

>  <Form> (1,551)
Free Base

>  <CAS> (1,551)
315705-75-0

>  <URL> (1,551)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/08172013112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    6.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    8.1014    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    8.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6355    4.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8480    4.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6283    2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    7.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    3.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    7.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    6.6991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    6.7723    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
4770

>  <Formula> (1,552)
C17H24BrNO6

>  <MolWeight> (1,552)
418.27956

>  <Cat> (1,552)
S5699

>  <Name> (1,552)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (1,552)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (1,552)
AChR

>  <Form> (1,552)
Monohydrate

>  <CAS> (1,552)
6106-81-6

>  <URL> (1,552)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
4794

>  <Formula> (1,553)
C8H12ClNO3

>  <MolWeight> (1,553)
205.63878

>  <Cat> (1,553)
S5750

>  <Name> (1,553)
DL-Norepinephrine hydrochloride

>  <Synonyms> (1,553)
noradrenaline hydrochloride

>  <Target> (1,553)
Adrenergic Receptor

>  <Form> (1,553)
hydrochloride

>  <CAS> (1,553)
55-27-6

>  <URL> (1,553)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
4796

>  <Formula> (1,554)
C12H12N2

>  <MolWeight> (1,554)
184.23708

>  <Cat> (1,554)
S5752

>  <Name> (1,554)
Abametapir

>  <Synonyms> (1,554)
HA-44, BRN 0123183

>  <Target> (1,554)
Others

>  <Form> (1,554)
Free Base

>  <CAS> (1,554)
1762-34-1

>  <URL> (1,554)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/08172013112D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    7.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7311    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0311    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312    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  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
  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
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
 10 18  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 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
4797

>  <Formula> (1,555)
C24H19FN2O3

>  <MolWeight> (1,555)
402.4176632

>  <Cat> (1,555)
S5753

>  <Name> (1,555)
Setipiprant(ACT-129968, KYTH-105)

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
Immunology & Inflamm

>  <Form> (1,555)
Free Base

>  <CAS> (1,555)
866460-33-5

>  <URL> (1,555)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,556)
4799

>  <Formula> (1,556)
C11H14O2

>  <MolWeight> (1,556)
178.22766

>  <Cat> (1,556)
S5755

>  <Name> (1,556)
Methyl Eugenol

>  <Synonyms> (1,556)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (1,556)
Others

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
93-15-2

>  <URL> (1,556)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
4802

>  <Formula> (1,557)
C10H10O3

>  <MolWeight> (1,557)
178.1846

>  <Cat> (1,557)
S5758

>  <Name> (1,557)
2-Methoxycinnamic acid

>  <Synonyms> (1,557)
AI3-11206

>  <Target> (1,557)
Others

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
1533716

>  <URL> (1,557)
http://www.selleckchem.com/products/2-methoxycinnamic-acid.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6368    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
4804

>  <Formula> (1,558)
C10H7ClO3

>  <MolWeight> (1,558)
210.61378

>  <Cat> (1,558)
S5760

>  <Name> (1,558)
6-Chloro-7-hydroxy-4-methylcoumarin

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Others

>  <Form> (1,558)
Free Base

>  <CAS> (1,558)
19492-02-5 

>  <URL> (1,558)
http://www.selleckchem.com/products/6-chloro-7-hydroxy-4-methylcoumarin.html

$$$$

csChFnd80/08172013112D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3647    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6076    4.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345    5.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    3.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5766    3.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8224    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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163769-88-8

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4478-93-7

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csChFnd80/08172013112D

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Histone Demethylase

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>  <CAS> (1,561)
796-42-9

>  <URL> (1,561)
http://www.selleckchem.com/products/as-8351.html

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1246525-60-9

>  <URL> (1,562)
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p53

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hydrobromide 

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511296-88-1

>  <URL> (1,563)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

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638156-11-3

>  <URL> (1,564)
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0310    9.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
4829

>  <Formula> (1,565)
C22H23N5O

>  <MolWeight> (1,565)
373.45092

>  <Cat> (1,565)
S5793

>  <Name> (1,565)
Motesanib (AMG-706)

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
VEGFR

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
453562-69-1

>  <URL> (1,565)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/08172013112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  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
    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  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
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,566)
4830

>  <Formula> (1,566)
C26H43NO5

>  <MolWeight> (1,566)
449.62332

>  <Cat> (1,566)
S5794

>  <Name> (1,566)
Glycochenodeoxycholic acid

>  <Synonyms> (1,566)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (1,566)
Others

>  <Form> (1,566)
Free Base

>  <CAS> (1,566)
640-79-9

>  <URL> (1,566)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   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
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  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
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  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
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
4832

>  <Formula> (1,567)
C15H11Cl2NO3

>  <MolWeight> (1,567)
324.15874

>  <Cat> (1,567)
S5800

>  <Name> (1,567)
Alda 1

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Dehydrogenase

>  <Form> (1,567)
Free Base

>  <CAS> (1,567)
349438-38-6

>  <URL> (1,567)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/08172013112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
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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
  1  6  2  0  0  0  0
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  5  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  6  0  0  0
  9 10  1  0  0  0  0
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 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
4833

>  <Formula> (1,568)
C8H15N3O4

>  <MolWeight> (1,568)
217.2224

>  <Cat> (1,568)
S5801

>  <Name> (1,568)
Ala-Gln

>  <Synonyms> (1,568)
l-alanyl-l-glutamine

>  <Target> (1,568)
Others

>  <Form> (1,568)
Free Base

>  <CAS> (1,568)
39537-23-0

>  <URL> (1,568)
http://www.selleckchem.com/products/ala-gln.html

$$$$

csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4321    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,569)
4835

>  <Formula> (1,569)
C14H9NO4

>  <MolWeight> (1,569)
255.22556

>  <Cat> (1,569)
S5803

>  <Name> (1,569)
Alrestatin

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
Free Base

>  <CAS> (1,569)
51411-04-2

>  <URL> (1,569)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
4836

>  <Formula> (1,570)
C5H10N2O2S

>  <MolWeight> (1,570)
162.2101

>  <Cat> (1,570)
S5804

>  <Name> (1,570)
N-Acetylcysteine amide

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
Immunology & Inflamm

>  <Form> (1,570)
Free Base

>  <CAS> (1,570)
38520-57-9

>  <URL> (1,570)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,571)
4838

>  <Formula> (1,571)
C20H26N2O3

>  <MolWeight> (1,571)
342.43204

>  <Cat> (1,571)
S5806

>  <Name> (1,571)
Cilostamide

>  <Synonyms> (1,571)
OPC 3689

>  <Target> (1,571)
PDE

>  <Form> (1,571)
Free Base

>  <CAS> (1,571)
68550-75-4

>  <URL> (1,571)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  2  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,572)
4839

>  <Formula> (1,572)
C20H18N2O4S

>  <MolWeight> (1,572)
382.43292

>  <Cat> (1,572)
S5807

>  <Name> (1,572)
HMN-176

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Others

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
173529-10-7

>  <URL> (1,572)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/08172013112D

 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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   10.9467    1.9525    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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  1  8  2  0  0  0  0
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 11 12  1  0  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,573)
4841

>  <Formula> (1,573)
C11H15BrN2O

>  <MolWeight> (1,573)
271.1536

>  <Cat> (1,573)
S5810

>  <Name> (1,573)
UF010

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
HDAC

>  <Form> (1,573)
Free Base

>  <CAS> (1,573)
537672-41-6 

>  <URL> (1,573)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/08172013112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,574)
4842

>  <Formula> (1,574)
C5H10ClN3S

>  <MolWeight> (1,574)
179.671

>  <Cat> (1,574)
S5811

>  <Name> (1,574)
Kevetrin hydrochloride

>  <Synonyms> (1,574)
Thioureidobutyronitrile HCl

>  <Target> (1,574)
p53

>  <Form> (1,574)
hydrochloride

>  <CAS> (1,574)
66592-89-0

>  <URL> (1,574)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/08172013112D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,575)
4844

>  <Formula> (1,575)
C12H17N3O3S

>  <MolWeight> (1,575)
283.34668

>  <Cat> (1,575)
S5814

>  <Name> (1,575)
cariporide

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Sodium Channel

>  <Form> (1,575)
Free Base

>  <CAS> (1,575)
159138-80-4

>  <URL> (1,575)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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Wnt/beta-catenin

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Free Base

>  <CAS> (1,576)
915759-45-4

>  <URL> (1,576)
http://www.selleckchem.com/products/way-316606.html

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csChFnd80/08172013112D

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4847

>  <Formula> (1,577)
C19H18N2O5S2

>  <MolWeight> (1,577)
418.48662

>  <Cat> (1,577)
S5817

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GSK0660

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>  <Target> (1,577)
PPAR

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Free Base

>  <CAS> (1,577)
1014691-61-2

>  <URL> (1,577)
http://www.selleckchem.com/products/gsk0660.html

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csChFnd80/08172013112D

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4848

>  <Formula> (1,578)
C21H16FN7O

>  <MolWeight> (1,578)
401.3964432

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S5818

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acalisib (GS-9820)

>  <Synonyms> (1,578)
CAL-120

>  <Target> (1,578)
PI3K

>  <Form> (1,578)
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>  <CAS> (1,578)
870281-34-8

>  <URL> (1,578)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/08172013112D

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4849

>  <Formula> (1,579)
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>  <MolWeight> (1,579)
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S5819

>  <Name> (1,579)
MRE-269(ACT-333679) 

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Immunology & Inflamm

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
475085-57-5

>  <URL> (1,579)
http://www.selleckchem.com/products/mre-269-act-333679.html

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csChFnd80/08172013112D

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>  <Mol_ID> (1,580)
4852

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C19H20O4

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S5822

>  <Name> (1,580)
Butyl benzyl phthalate

>  <Synonyms> (1,580)
BBP; 1,2-benzenedicarboxylic acid; butyl phenylmethyl ester

>  <Target> (1,580)
Others

>  <Form> (1,580)
Free Base

>  <CAS> (1,580)
85-68-7

>  <URL> (1,580)
http://www.selleckchem.com/products/butyl-benzyl-phthalate.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.5642    1.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4869    0.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    2.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
4853

>  <Formula> (1,581)
C5H7NO3

>  <MolWeight> (1,581)
129.11398

>  <Cat> (1,581)
S5823

>  <Name> (1,581)
L-Pyroglutamic acid

>  <Synonyms> (1,581)
L-pyroglutamate, 5-Oxoproline, pidolic acid

>  <Target> (1,581)
Others

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
98-79-3

>  <URL> (1,581)
http://www.selleckchem.com/products/l-pyroglutamic-acid.html

$$$$

csChFnd80/08172013112D

 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> (1,582)
4854

>  <Formula> (1,582)
C9H10O

>  <MolWeight> (1,582)
134.1751

>  <Cat> (1,582)
S5824

>  <Name> (1,582)
Cinnamyl alcohol

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Others

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
104-54-1

>  <URL> (1,582)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  END
>  <Mol_ID> (1,583)
4855

>  <Formula> (1,583)
C4H12N2

>  <MolWeight> (1,583)
88.15148

>  <Cat> (1,583)
S5825

>  <Name> (1,583)
1,4-Diaminobutane

>  <Synonyms> (1,583)
1,4-Butanediamine; Putrescine

>  <Target> (1,583)
Others

>  <Form> (1,583)
Free Base

>  <CAS> (1,583)
110-60-1

>  <URL> (1,583)
http://www.selleckchem.com/products/diaminobutane.html

$$$$

csChFnd80/08172013112D

 16 16  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
    4.2000    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
    0.7000    2.4249    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
    4.9000    2.4249    0.0000 O   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
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 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> (1,584)
4856

>  <Formula> (1,584)
C12H14O4

>  <MolWeight> (1,584)
222.23716

>  <Cat> (1,584)
S5826

>  <Name> (1,584)
Monobutyl phthalate

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Others

>  <Form> (1,584)
Free Base

>  <CAS> (1,584)
131-70-4

>  <URL> (1,584)
http://www.selleckchem.com/products/monobutyl-phthalate.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    7.2746    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
  2  5  2  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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
4858

>  <Formula> (1,585)
C6H10O3

>  <MolWeight> (1,585)
130.1418

>  <Cat> (1,585)
S6024

>  <Name> (1,585)
Ethyl acetoacetate

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Others

>  <Form> (1,585)
Free Base

>  <CAS> (1,585)
141-97-9

>  <URL> (1,585)
https://www.selleckchem.com/products/ethyl-acetoacetate.html

$$$$

csChFnd80/08172013112D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    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    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
4859

>  <Formula> (1,586)
C17H34O4

>  <MolWeight> (1,586)
302.44946

>  <Cat> (1,586)
S5829

>  <Name> (1,586)
Monomyristin

>  <Synonyms> (1,586)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,586)
Anti-infection

>  <Form> (1,586)
Free Base

>  <CAS> (1,586)
589-68-4

>  <URL> (1,586)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,587)
4860

>  <Formula> (1,587)
C5H10O5

>  <MolWeight> (1,587)
150.1299

>  <Cat> (1,587)
S5830

>  <Name> (1,587)
L-Xylose

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Others

>  <Form> (1,587)
Free Base

>  <CAS> (1,587)
609-06-3

>  <URL> (1,587)
http://www.selleckchem.com/products/l-xylose.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.1712    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    1.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,588)
4861

>  <Formula> (1,588)
C7H8O3

>  <MolWeight> (1,588)
140.13662

>  <Cat> (1,588)
S5831

>  <Name> (1,588)
Furfuryl acetate

>  <Synonyms> (1,588)
Furan-2-ylmethyl acetate, 2-Furanmethanol acetate, 2-Acetoxymethylfuran

>  <Target> (1,588)
Others

>  <Form> (1,588)
Free Base

>  <CAS> (1,588)
623-17-6

>  <URL> (1,588)
http://www.selleckchem.com/products/furfuryl-acetate.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1595    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2551    2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,589)
4862

>  <Formula> (1,589)
C5H5NO2

>  <MolWeight> (1,589)
111.0987

>  <Cat> (1,589)
S5832

>  <Name> (1,589)
Pyrrole-2-carboxylic acid

>  <Synonyms> (1,589)
2-Pyrrolecarboxylic acid

>  <Target> (1,589)
Others

>  <Form> (1,589)
Free Base

>  <CAS> (1,589)
634-97-9

>  <URL> (1,589)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2158197-70-5

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M  END
>  <Mol_ID> (1,594)
4867

>  <Formula> (1,594)
C25H27N5O2

>  <MolWeight> (1,594)
429.51418

>  <Cat> (1,594)
S8777

>  <Name> (1,594)
Evobrutinib

>  <Synonyms> (1,594)
M-2951, MSC-2364447C

>  <Target> (1,594)
BTK

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
1415823-73-2

>  <URL> (1,594)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/08172013112D

 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
  3  4  2  0  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  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
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 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
4868

>  <Formula> (1,595)
C19H21N3O3S

>  <MolWeight> (1,595)
371.45334

>  <Cat> (1,595)
S8789

>  <Name> (1,595)
SSE15206

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Microtubule Associat

>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
1370046-40-4

>  <URL> (1,595)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/08172013112D

 23 25  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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  2  3  1  0  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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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13  8  2  0  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
4872

>  <Formula> (1,596)
C17H13ClN2O3

>  <MolWeight> (1,596)
328.74972

>  <Cat> (1,596)
S8813

>  <Name> (1,596)
LIT-927

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
CXCR

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
2172879-52-4

>  <URL> (1,596)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/08172013112D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
4874

>  <Formula> (1,597)
C24H28O4

>  <MolWeight> (1,597)
380.47672

>  <Cat> (1,597)
S9201

>  <Name> (1,597)
Levistilide A

>  <Synonyms> (1,597)
Diligustilide

>  <Target> (1,597)
P-gp

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
88182-33-6

>  <URL> (1,597)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  5  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,598)
4876

>  <Formula> (1,598)
C8H8O4

>  <MolWeight> (1,598)
168.14672

>  <Cat> (1,598)
S9352

>  <Name> (1,598)
Homogentisic Acid

>  <Synonyms> (1,598)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (1,598)
Others

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
451-13-8

>  <URL> (1,598)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/08172013112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,599)
4877

>  <Formula> (1,599)
C13H10O3

>  <MolWeight> (1,599)
214.2167

>  <Cat> (1,599)
S9355

>  <Name> (1,599)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,599)
N/A

>  <Target> (1,599)
Others

>  <Form> (1,599)
Free Base

>  <CAS> (1,599)
606-12-2

>  <URL> (1,599)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,600)
4878

>  <Formula> (1,600)
C15H10O4

>  <MolWeight> (1,600)
254.2375

>  <Cat> (1,600)
S9356

>  <Name> (1,600)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
Others

>  <Form> (1,600)
Free Base

>  <CAS> (1,600)
842-01-3

>  <URL> (1,600)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/08172013112D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
4879

>  <Formula> (1,601)
C10H15I

>  <MolWeight> (1,601)
262.13057

>  <Cat> (1,601)
S9371

>  <Name> (1,601)
1-Iodoadamantane

>  <Synonyms> (1,601)
Adamantyl iodide

>  <Target> (1,601)
Others

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
768-93-4

>  <URL> (1,601)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,602)
4881

>  <Formula> (1,602)
C6H6N2O2

>  <MolWeight> (1,602)
138.12404

>  <Cat> (1,602)
S9449

>  <Name> (1,602)
Urocanic acid

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
Others

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
104-98-3

>  <URL> (1,602)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    3.6373    0.0000    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
    2.4249    0.7000    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
    1.2124    0.0000    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
    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
  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
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,603)
4883

>  <Formula> (1,603)
C11H20O2

>  <MolWeight> (1,603)
184.2753

>  <Cat> (1,603)
S9452

>  <Name> (1,603)
10-Undecenoic acid

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
Others

>  <Form> (1,603)
Free Base

>  <CAS> (1,603)
112-38-9

>  <URL> (1,603)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    1.7641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  1  0  0  0
 10 11  1  0  0  0  0
  2  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
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 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
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 22 23  1  0  0  0  0
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 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,604)
4901

>  <Formula> (1,604)
C17H26O11

>  <MolWeight> (1,604)
406.38174

>  <Cat> (1,604)
S9474

>  <Name> (1,604)
Acetylharpagide

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Immunology & Inflamm

>  <Form> (1,604)
Free Base

>  <CAS> (1,604)
6926-14-3

>  <URL> (1,604)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/08172013112D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.3077    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6154    3.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9384    4.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9384    2.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5231    6.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 34  1  6  0  0  0
  8 35  1  1  0  0  0
  4 36  1  1  0  0  0
  5 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,605)
4902

>  <Formula> (1,605)
C27H45NO2

>  <MolWeight> (1,605)
415.6517

>  <Cat> (1,605)
S9475

>  <Name> (1,605)
Hupehenine

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Others

>  <Form> (1,605)
Free Base

>  <CAS> (1,605)
98243-57-3

>  <URL> (1,605)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/08172013112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0491    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    4.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4337    2.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6478    2.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8557    2.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8494    4.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  3  1  0  0  0  0
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 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
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  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
  6 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,606)
4903

>  <Formula> (1,606)
C16H25NO2

>  <MolWeight> (1,606)
263.3752

>  <Cat> (1,606)
S9476

>  <Name> (1,606)
Dendrobine

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
2115-91-5

$$$$

csChFnd80/08172013112D

 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
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    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> (1,607)
4905

>  <Formula> (1,607)
C10H12O2

>  <MolWeight> (1,607)
164.20108

>  <Cat> (1,607)
S9480

>  <Name> (1,607)
Raspberry Ketone

>  <Synonyms> (1,607)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (1,607)
Others

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
5471-51-2

>  <URL> (1,607)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    1.1651   12.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1204    7.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    6.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409    5.6026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0409    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    4.2000    0.0000 C   0  0  1  0  0  0  0  0  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
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 12 13  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  6  0  0  0
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 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  1  0  0  0
 26 27  2  0  0  0  0
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 13 24  1  6  0  0  0
  9  8  1  1  0  0  0
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 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,608)
4906

>  <Formula> (1,608)
C22H32O6

>  <MolWeight> (1,608)
392.48588

>  <Cat> (1,608)
S9481

>  <Name> (1,608)
Blinin

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Others

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
125675-09-4

>  <URL> (1,608)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,609)
4907

>  <Formula> (1,609)
C10H10O2

>  <MolWeight> (1,609)
162.1852

>  <Cat> (1,609)
S9482

>  <Name> (1,609)
2-methoxycinnamaldehyde

>  <Synonyms> (1,609)
O-methoxycinnamaldehyde

>  <Target> (1,609)
Others

>  <Form> (1,609)
Free Base

>  <CAS> (1,609)
1504-74-1

>  <URL> (1,609)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/08172013112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8549    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0678    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14  3  2  0  0  0  0
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 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
4910

>  <Formula> (1,610)
C24H28O7

>  <MolWeight> (1,610)
428.47492

>  <Cat> (1,610)
S9487

>  <Name> (1,610)
Praeruptorin C

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
Others

>  <Form> (1,610)
Free Base

>  <CAS> (1,610)
72463-77-5

>  <URL> (1,610)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 15  9  1  0  0  0  0
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 19 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 12 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,611)
4912

>  <Formula> (1,611)
C20H24O4

>  <MolWeight> (1,611)
328.40216

>  <Cat> (1,611)
S9491

>  <Name> (1,611)
(+)-Guaiacin

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Others

>  <Form> (1,611)
Free Base

>  <CAS> (1,611)
88547-66-4

>  <URL> (1,611)
http://www.selleckchem.com/products/guaiacin.html

$$$$

csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  2  0  0  0  0
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 14 19  1  0  0  0  0
  6 20  1  6  0  0  0
 13 21  1  1  0  0  0
  1  6  1  0  0  0  0
  9 22  1  6  0  0  0
 15 23  1  6  0  0  0
 10 24  1  1  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
4913

>  <Formula> (1,612)
C20H34O3

>  <MolWeight> (1,612)
322.48216

>  <Cat> (1,612)
S9494

>  <Name> (1,612)
Darutigenol

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Others

>  <Form> (1,612)
Free Base

>  <CAS> (1,612)
5940-00-1

>  <URL> (1,612)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/08172013112D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
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  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
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 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
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 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
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  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
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 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
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 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
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 18 30  1  6  0  0  0
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 27 20  1  0  0  0  0
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 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
4922

>  <Formula> (1,613)
C30H48O5

>  <MolWeight> (1,613)
488.69912

>  <Cat> (1,613)
S9514

>  <Name> (1,613)
Rotundic acid

>  <Synonyms> (1,613)
Rutundic acid

>  <Target> (1,613)
Others

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
20137-37-5

>  <URL> (1,613)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5657    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
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  4  5  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,614)
4925

>  <Formula> (1,614)
C15H22O2

>  <MolWeight> (1,614)
234.33398

>  <Cat> (1,614)
S9554

>  <Name> (1,614)
Bakkenolide A

>  <Synonyms> (1,614)
Fukinanolid

>  <Target> (1,614)
Others

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
19906-72-0

>  <URL> (1,614)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/08172013112D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,615)
4927

>  <Formula> (1,615)
C12H8O4

>  <MolWeight> (1,615)
216.18952

>  <Cat> (1,615)
S9557

>  <Name> (1,615)
Isobergapten

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Others

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
482-48-4

>  <URL> (1,615)
http://www.selleckchem.com/products/.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.2000    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
    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
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    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
    6.0622    7.0000    0.0000 C   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
   10.9119    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
  2  5  1  0  0  0  0
  3  6  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 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
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
4930

>  <Formula> (1,616)
C18H19NO5

>  <MolWeight> (1,616)
329.34716

>  <Cat> (1,616)
S9563

>  <Name> (1,616)
Evodine

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Others

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
6989-38-4

>  <URL> (1,616)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/08172013112D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3028    2.6768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3028    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,617)
4934

>  <Formula> (1,617)
C8H13NO

>  <MolWeight> (1,617)
139.19492

>  <Cat> (1,617)
S5687

>  <Name> (1,617)
Tropinone

>  <Synonyms> (1,617)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (1,617)
Others

>  <Form> (1,617)
free base

>  <CAS> (1,617)
532-24-1

>  <URL> (1,617)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,618)
4935

>  <Formula> (1,618)
C7H6O2

>  <MolWeight> (1,618)
122.12134

>  <Cat> (1,618)
S5688

>  <Name> (1,618)
Tropolone

>  <Synonyms> (1,618)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (1,618)
Others

>  <Form> (1,618)
free base

>  <CAS> (1,618)
533-75-5

>  <URL> (1,618)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
4936

>  <Formula> (1,619)
C10H8O5

>  <MolWeight> (1,619)
208.16752

>  <Cat> (1,619)
S9503

>  <Name> (1,619)
Fraxetin

>  <Synonyms> (1,619)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,619)
Others

>  <Form> (1,619)
free base

>  <CAS> (1,619)
574-84-5

>  <URL> (1,619)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,620)
4939

>  <Formula> (1,620)
C7H6O2

>  <MolWeight> (1,620)
122.12134

>  <Cat> (1,620)
S6008

>  <Name> (1,620)
p-Hydroxybenzaldehyde

>  <Synonyms> (1,620)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (1,620)
Others

>  <Form> (1,620)
free base

>  <CAS> (1,620)
123-08-0

>  <URL> (1,620)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.0999    0.0000 C   0  0  0  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
    1.2125    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
4940

>  <Formula> (1,621)
C6H12O

>  <MolWeight> (1,621)
100.15888

>  <Cat> (1,621)
S6161

>  <Name> (1,621)
2-Methyl-3-Pentanone

>  <Synonyms> (1,621)
Ethyl isopropyl ketone

>  <Target> (1,621)
Others

>  <Form> (1,621)
free base

>  <CAS> (1,621)
565-69-5

>  <URL> (1,621)
http://www.selleck.cn/products/2-methyl-3-pentanone.html

$$$$

csChFnd80/08172013112D

 10  9  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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
4941

>  <Formula> (1,622)
C8H14O2

>  <MolWeight> (1,622)
142.19556

>  <Cat> (1,622)
S6162

>  <Name> (1,622)
2-Octenoic acid

>  <Synonyms> (1,622)
2-Octenoate

>  <Target> (1,622)
Others

>  <Form> (1,622)
free base

>  <CAS> (1,622)
1871-67-6

>  <URL> (1,622)
http://www.selleck.cn/products/2-octenoic-acid.html

$$$$

csChFnd80/08172013112D

 16 15  0  0  0  0  0  0  0  0999 V2000
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,623)
4942

>  <Formula> (1,623)
C12H20O4

>  <MolWeight> (1,623)
228.2848

>  <Cat> (1,623)
S6163

>  <Name> (1,623)
Traumatic acid

>  <Synonyms> (1,623)
trans-2-dodecenedioic acid

>  <Target> (1,623)
Others

>  <Form> (1,623)
free base

>  <CAS> (1,623)
6402-36-4

>  <URL> (1,623)
http://www.selleck.cn/products/traumatic-acid.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
4943

>  <Formula> (1,624)
C10H18O

>  <MolWeight> (1,624)
154.24932

>  <Cat> (1,624)
S6164

>  <Name> (1,624)
(-)-Citronellal

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
Others

>  <Form> (1,624)
free base

>  <CAS> (1,624)
5949-05-3

>  <URL> (1,624)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,625)
4945

>  <Formula> (1,625)
C6H10O2

>  <MolWeight> (1,625)
114.1424

>  <Cat> (1,625)
S6167

>  <Name> (1,625)
2-Methyl-4-pentenoic Acid

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
Others

>  <Form> (1,625)
free base

>  <CAS> (1,625)
1575-74-2

>  <URL> (1,625)
http://www.selleck.cn/products/2-methyl-4-pentenoic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  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  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,626)
4946

>  <Formula> (1,626)
C6H6O4

>  <MolWeight> (1,626)
142.10944

>  <Cat> (1,626)
S6168

>  <Name> (1,626)
trans-trans-Muconic acid

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
Others

>  <Form> (1,626)
free base

>  <CAS> (1,626)
3588-17-8

>  <URL> (1,626)
http://www.selleck.cn/products/trans-trans-muconic-acid.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
4947

>  <Formula> (1,627)
C7H12O4

>  <MolWeight> (1,627)
160.16778

>  <Cat> (1,627)
S6169

>  <Name> (1,627)
3-Methyladipic acid

>  <Synonyms> (1,627)
3-Methyladipate, ¦Â-Methyladipic acid, ¦Â-Methyladipate

>  <Target> (1,627)
Others

>  <Form> (1,627)
free base

>  <CAS> (1,627)
3058-01-3

>  <URL> (1,627)
http://www.selleck.cn/products/3-methyladipic-acid.html

$$$$

csChFnd80/08172013112D

 25 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1100    6.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    6.5981    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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
4948

>  <Formula> (1,628)
C21H42ClNO2

>  <MolWeight> (1,628)
376.01668

>  <Cat> (1,628)
S6170

>  <Name> (1,628)
Benzyldodecyldimethylammonium Chloride Dihydrate

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
Dihydrate

>  <CAS> (1,628)
147228-80-6

>  <URL> (1,628)
http://www.selleck.cn/products/benzyldodecyldimethylammonium-chloride-dihydrate.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,629)
4949

>  <Formula> (1,629)
C6H8O4

>  <MolWeight> (1,629)
144.12532

>  <Cat> (1,629)
S6171

>  <Name> (1,629)
trans-2-Butene-1,4-dicarboxylic Acid

>  <Synonyms> (1,629)
trans-2-Butene-1,4-dicarboxylic Acid, 3-hexenediodicacid, ¦Â-Hydromuconic acid

>  <Target> (1,629)
Others

>  <Form> (1,629)
free base

>  <CAS> (1,629)
4436-74-2

>  <URL> (1,629)
http://www.selleck.cn/products/trans-hydromuconic-acid.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2790    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    4.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,630)
4952

>  <Formula> (1,630)
C6H10N2O2

>  <MolWeight> (1,630)
142.1558

>  <Cat> (1,630)
S6175

>  <Name> (1,630)
1,5,5-Trimethylhydantoin

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Others

>  <Form> (1,630)
free base

>  <CAS> (1,630)
6851-81-6

>  <URL> (1,630)
http://www.selleck.cn/products/1-5-5-trimethylhydantoin.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,631)
4953

>  <Formula> (1,631)
C8H15NOS2

>  <MolWeight> (1,631)
205.3408

>  <Cat> (1,631)
S6178

>  <Name> (1,631)
DL-6,8-Thioctamide

>  <Synonyms> (1,631)
alpha-Lipoic amide

>  <Target> (1,631)
Others

>  <Form> (1,631)
free base

>  <CAS> (1,631)
940-69-2

>  <URL> (1,631)
http://www.selleck.cn/products/dl-6-8-thioctamide.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
4954

>  <Formula> (1,632)
C6H12O6

>  <MolWeight> (1,632)
180.15588

>  <Cat> (1,632)
S6180

>  <Name> (1,632)
L-Gulose

>  <Synonyms> (1,632)
N/A

>  <Target> (1,632)
Others

>  <Form> (1,632)
free base

>  <CAS> (1,632)
6027-89-0

>  <URL> (1,632)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,633)
4955

>  <Formula> (1,633)
C7H13NO3

>  <MolWeight> (1,633)
159.18302

>  <Cat> (1,633)
S6181

>  <Name> (1,633)
N-Isovaleroylglycine

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Others

>  <Form> (1,633)
free base

>  <CAS> (1,633)
16284-60-9

>  <URL> (1,633)
http://www.selleck.cn/products/n-Isovaleroylglycine.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8069    2.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9394    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    3.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8527    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  1  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  1  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,634)
4956

>  <Formula> (1,634)
C6H10O6

>  <MolWeight> (1,634)
178.14

>  <Cat> (1,634)
S6182

>  <Name> (1,634)
L-Gulono-1,4-lactone

>  <Synonyms> (1,634)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,634)
Others

>  <Form> (1,634)
free base

>  <CAS> (1,634)
1128-23-0

>  <URL> (1,634)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
4957

>  <Formula> (1,635)
C5H10O3

>  <MolWeight> (1,635)
118.1311

>  <Cat> (1,635)
S6183

>  <Name> (1,635)
2-Hydroxy-2-methylbutanoic acid

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
Others

>  <Form> (1,635)
free base

>  <CAS> (1,635)
3739-30-8

>  <URL> (1,635)
http://www.selleck.cn/products/2-hydroxy-2-methylbutanoic-acid.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5964    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    3.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,636)
4958

>  <Formula> (1,636)
C4H6N2O2

>  <MolWeight> (1,636)
114.10264

>  <Cat> (1,636)
S6184

>  <Name> (1,636)
N-Methylhydantoin

>  <Synonyms> (1,636)
1-Methylhydantoin, Dioxy-creatinine

>  <Target> (1,636)
Others

>  <Form> (1,636)
free base

>  <CAS> (1,636)
616-04-6

>  <URL> (1,636)
http://www.selleck.cn/products/n-methylhydantoin.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
4960

>  <Formula> (1,637)
C7H16N2O

>  <MolWeight> (1,637)
144.21474

>  <Cat> (1,637)
S6187

>  <Name> (1,637)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (1,637)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (1,637)
Others

>  <Form> (1,637)
free base

>  <CAS> (1,637)
32343-73-0

>  <URL> (1,637)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/08172013112D

 26 27  0  0  0  0  0  0  0  0999 V2000
   13.2506    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0382    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8879    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4062    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  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
M  END
>  <Mol_ID> (1,638)
4962

>  <Formula> (1,638)
C18H14N3NaO3S

>  <MolWeight> (1,638)
375.37683

>  <Cat> (1,638)
S6189

>  <Name> (1,638)
Acid Yellow 36

>  <Synonyms> (1,638)
Metanil Yellow

>  <Target> (1,638)
Others

>  <Form> (1,638)
free base

>  <CAS> (1,638)
587-98-4

>  <URL> (1,638)
http://www.selleck.cn/products/acid-yellow-36.html

$$$$

csChFnd80/08172013112D

  8  6  0  0  0  0  0  0  0  0999 V2000
    6.1883    1.9270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
4963

>  <Formula> (1,639)
C2H5NaO4S

>  <MolWeight> (1,639)
148.11347

>  <Cat> (1,639)
S6190

>  <Name> (1,639)
Isethionic acid sodium salt

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
Others

>  <Form> (1,639)
free base

>  <CAS> (1,639)
1562-00-1

>  <URL> (1,639)
http://www.selleck.cn/products/Isethionic-acid-sodium-salt.html

$$$$

csChFnd80/08172013112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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    2.1000    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
    3.6373    2.8000    0.0000 N   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
    4.8497    4.9000    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
4964

>  <Formula> (1,640)
C16H12N2O

>  <MolWeight> (1,640)
248.27928

>  <Cat> (1,640)
S6191

>  <Name> (1,640)
Sudan I

>  <Synonyms> (1,640)
C.I. Solvent Yellow 14

>  <Target> (1,640)
Others

>  <Form> (1,640)
free base

>  <CAS> (1,640)
842-07-9

>  <URL> (1,640)
http://www.selleck.cn/products/sudan-i.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
4965

>  <Formula> (1,641)
C3H7NO

>  <MolWeight> (1,641)
73.09378

>  <Cat> (1,641)
S6192

>  <Name> (1,641)
N,N-Dimethylformamide

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
Others

>  <Form> (1,641)
free base

>  <CAS> (1,641)
68-12-2

>  <URL> (1,641)
http://www.selleck.cn/products/dimethylformamide.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    2.1000    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
    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
4968

>  <Formula> (1,642)
C6H12O

>  <MolWeight> (1,642)
100.15888

>  <Cat> (1,642)
S6198

>  <Name> (1,642)
2-Hexanone

>  <Synonyms> (1,642)
methyl butyl ketone, Propylacetone

>  <Target> (1,642)
Others

>  <Form> (1,642)
free base

>  <CAS> (1,642)
591-78-6

>  <URL> (1,642)
http://www.selleck.cn/products/2-hexanone.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
4971

>  <Formula> (1,643)
C4H8S

>  <MolWeight> (1,643)
88.17132

>  <Cat> (1,643)
S6204

>  <Name> (1,643)
Allyl Methyl Sulfide

>  <Synonyms> (1,643)
3-Methylthio-1-propene

>  <Target> (1,643)
Others

>  <Form> (1,643)
free base

>  <CAS> (1,643)
10152-76-8

>  <URL> (1,643)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  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    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
    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 O   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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
4972

>  <Formula> (1,644)
C7H13NO3S

>  <MolWeight> (1,644)
191.24802

>  <Cat> (1,644)
S6205

>  <Name> (1,644)
N-Acetyl-L-methionine

>  <Synonyms> (1,644)
Ac-Met-OH

>  <Target> (1,644)
Others

>  <Form> (1,644)
free base

>  <CAS> (1,644)
65-82-7

>  <URL> (1,644)
http://www.selleck.cn/products/n-acetyl-l-methionine.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
M  END
>  <Mol_ID> (1,645)
4973

>  <Formula> (1,645)
C4H10O

>  <MolWeight> (1,645)
74.1216

>  <Cat> (1,645)
S6206

>  <Name> (1,645)
1-Butanol

>  <Synonyms> (1,645)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (1,645)
Others

>  <Form> (1,645)
free base

>  <CAS> (1,645)
71-36-3

>  <URL> (1,645)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0312    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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> (1,646)
4975

>  <Formula> (1,646)
C7H12O4

>  <MolWeight> (1,646)
160.16778

>  <Cat> (1,646)
S6208

>  <Name> (1,646)
Diethyl malonate

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
Others

>  <Form> (1,646)
free base

>  <CAS> (1,646)
105-53-3

>  <URL> (1,646)
http://www.selleck.cn/products/diethyl-malonate.html

$$$$

csChFnd80/08172013112D

 12 11  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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
    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  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
4976

>  <Formula> (1,647)
C8H14O4

>  <MolWeight> (1,647)
174.19436

>  <Cat> (1,647)
S6209

>  <Name> (1,647)
Diethyl succinate

>  <Synonyms> (1,647)
Butanedioic acid diethyl ester

>  <Target> (1,647)
Others

>  <Form> (1,647)
free base

>  <CAS> (1,647)
123-25-1

>  <URL> (1,647)
http://www.selleck.cn/products/dethyl-succinate.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0799    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
    3.6238    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
4979

>  <Formula> (1,648)
C6H4Cl2

>  <MolWeight> (1,648)
147.00196

>  <Cat> (1,648)
S6213

>  <Name> (1,648)
m-Dichlorobenzene

>  <Synonyms> (1,648)
1,3-Dichlorobenzene; Chloroden

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
541-73-1

>  <URL> (1,648)
http://www.selleck.cn/products/m-dichlorobenzene.html

$$$$

csChFnd80/08172013112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.1295    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
4981

>  <Formula> (1,649)
C5H11N

>  <MolWeight> (1,649)
85.14754

>  <Cat> (1,649)
S6216

>  <Name> (1,649)
1-Methylpyrrolidine

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
Others

>  <Form> (1,649)
free base

>  <CAS> (1,649)
120-94-5

>  <URL> (1,649)
http://www.selleck.cn/products/1-methylpyrrolidine.html

$$$$

csChFnd80/08172013112D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
4984

>  <Formula> (1,650)
C4H10ClNO2

>  <MolWeight> (1,650)
139.5807

>  <Cat> (1,650)
S6219

>  <Name> (1,650)
¦Â-Alanine methyl ester hydrochloride

>  <Synonyms> (1,650)
N/A

>  <Target> (1,650)
Others

>  <Form> (1,650)
hydrochloride

>  <CAS> (1,650)
3196-73-4

>  <URL> (1,650)
http://www.selleck.cn/products/alanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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> (1,651)
4985

>  <Formula> (1,651)
C8H14O4

>  <MolWeight> (1,651)
174.19436

>  <Cat> (1,651)
S6220

>  <Name> (1,651)
Octanedioic acid

>  <Synonyms> (1,651)
Suberic acid

>  <Target> (1,651)
Others

>  <Form> (1,651)
free base

>  <CAS> (1,651)
505-48-6

>  <URL> (1,651)
http://www.selleck.cn/products/octanedioic-acid.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,652)
4988

>  <Formula> (1,652)
C11H22O

>  <MolWeight> (1,652)
170.29178

>  <Cat> (1,652)
S6225

>  <Name> (1,652)
10-Undecen-1-ol

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
Others

>  <Form> (1,652)
free base

>  <CAS> (1,652)
112-43-6

>  <URL> (1,652)
http://www.selleck.cn/products/10-undecen-1-ol.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 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
    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
  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
M  END
>  <Mol_ID> (1,653)
4990

>  <Formula> (1,653)
C3H5NO

>  <MolWeight> (1,653)
71.0779

>  <Cat> (1,653)
S6227

>  <Name> (1,653)
Acrylamide monomer

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
Others

>  <Form> (1,653)
free base

>  <CAS> (1,653)
79-06-1

>  <URL> (1,653)
http://www.selleck.cn/products/acrylamide-monomer.html

$$$$

csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999    2.6070    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  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,654)
4991

>  <Formula> (1,654)
C9H7NO2

>  <MolWeight> (1,654)
161.15738

>  <Cat> (1,654)
S6228

>  <Name> (1,654)
Indole-2-carboxylic acid

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Others

>  <Form> (1,654)
free base

>  <CAS> (1,654)
1477-50-5

>  <URL> (1,654)
http://www.selleck.cn/products/indole-2-carboxylic-acid.html

$$$$

csChFnd80/08172013112D

  3  1  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
4994

>  <Formula> (1,655)
CH6ClN

>  <MolWeight> (1,655)
67.51804

>  <Cat> (1,655)
S6232

>  <Name> (1,655)
Methylamine hydrochloride

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Others

>  <Form> (1,655)
hydrochloride

>  <CAS> (1,655)
593-51-1

>  <URL> (1,655)
http://www.selleck.cn/products/methylamine-hydrochloride.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
4996

>  <Formula> (1,656)
C9H8O2

>  <MolWeight> (1,656)
148.15862

>  <Cat> (1,656)
S6009

>  <Name> (1,656)
1-Phenyl-1,2-propanedione

>  <Synonyms> (1,656)
Acetyl benzoyl

>  <Target> (1,656)
Others

>  <Form> (1,656)
free base

>  <CAS> (1,656)
579-07-7

>  <URL> (1,656)
http://www.selleck.cn/products/1-phenyl-1-2-propanedione.html

$$$$

csChFnd80/08172013112D

  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
    0.0000    0.0000    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
    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> (1,657)
4998

>  <Formula> (1,657)
C2H5NO

>  <MolWeight> (1,657)
59.0672

>  <Cat> (1,657)
S6011

>  <Name> (1,657)
Acetamide

>  <Synonyms> (1,657)
ethanamide, Acetic acid amide

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
60-35-5

>  <URL> (1,657)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/08172013112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,658)
4999

>  <Formula> (1,658)
C9H14O5

>  <MolWeight> (1,658)
202.20446

>  <Cat> (1,658)
S6012

>  <Name> (1,658)
Methyloxalacetic acid diethyl ester	

>  <Synonyms> (1,658)
Diethyl 2-methyl-3-oxosuccinate, Diethyl methyloxobutanedioate, Diethyl oxalpropionate

>  <Target> (1,658)
Others

>  <Form> (1,658)
free base

>  <CAS> (1,658)
759-65-9

>  <URL> (1,658)
http://www.selleck.cn/products/methyloxalacetic-acid-diethyl-ester.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
5000

>  <Formula> (1,659)
C9H10O3

>  <MolWeight> (1,659)
166.1739

>  <Cat> (1,659)
S6013

>  <Name> (1,659)
3-Methoxyphenylacetic acid

>  <Synonyms> (1,659)
m-Methoxyphenylacetic acid, P-Methoxyphenylacetic acid, Anisylacetic acid, m-OMePAA

>  <Target> (1,659)
Others

>  <Form> (1,659)
free base

>  <CAS> (1,659)
1798-09-0

>  <URL> (1,659)
http://www.selleck.cn/products/3-methoxyphenylacetic-acid.html

$$$$

csChFnd80/08172013112D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6841    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4979    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
5002

>  <Formula> (1,660)
C25H46ClN

>  <MolWeight> (1,660)
396.09244

>  <Cat> (1,660)
S6015

>  <Name> (1,660)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
Others

>  <Form> (1,660)
hydrate

>  <CAS> (1,660)
122-18-9

>  <URL> (1,660)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2175    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
5004

>  <Formula> (1,661)
C7H6O5

>  <MolWeight> (1,661)
170.11954

>  <Cat> (1,661)
S6018

>  <Name> (1,661)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Others

>  <Form> (1,661)
free base

>  <CAS> (1,661)
610-02-6

>  <URL> (1,661)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,662)
5005

>  <Formula> (1,662)
C12H10O

>  <MolWeight> (1,662)
170.2072

>  <Cat> (1,662)
S6019

>  <Name> (1,662)
2-Phenylphenol

>  <Synonyms> (1,662)
o-phenylphenol, 2-Biphenylol, 2-Hydroxybiphenyl, Orthophenyl phenol, o-Xenol, Orthoxenol

>  <Target> (1,662)
Anti-infection

>  <Form> (1,662)
free base

>  <CAS> (1,662)
90-43-7

>  <URL> (1,662)
http://www.selleck.cn/products/2-phenylphenol.html

$$$$

csChFnd80/08172013112D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0097    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.4716    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
5006

>  <Formula> (1,663)
C2H3KOS

>  <MolWeight> (1,663)
114.20792

>  <Cat> (1,663)
S6020

>  <Name> (1,663)
Potassium thioacetate

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
Others

>  <Form> (1,663)
free base

>  <CAS> (1,663)
10387-40-3

>  <URL> (1,663)
http://www.selleck.cn/products/potassium-thioacetate.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2097    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    6.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,664)
5007

>  <Formula> (1,664)
C8H14O2

>  <MolWeight> (1,664)
142.19556

>  <Cat> (1,664)
S6022

>  <Name> (1,664)
Cyclohexaneacetic acid

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Others

>  <Form> (1,664)
free base

>  <CAS> (1,664)
5292-21-7

>  <URL> (1,664)
http://www.selleck.cn/products/cyclohexaneacetic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
  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> (1,665)
5008

>  <Formula> (1,665)
C8H8O3

>  <MolWeight> (1,665)
152.14732

>  <Cat> (1,665)
S6025

>  <Name> (1,665)
3-Methoxybenzoic acid

>  <Synonyms> (1,665)
m-Anisic acid, 3-Methoxybenzoate, 3-Anisic acid, m-Methylsalicylic acid

>  <Target> (1,665)
Others

>  <Form> (1,665)
free base

>  <CAS> (1,665)
586-38-9

>  <URL> (1,665)
http://www.selleck.cn/products/3-methoxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5360    2.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  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  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,666)
5009

>  <Formula> (1,666)
C6H10O3

>  <MolWeight> (1,666)
130.1418

>  <Cat> (1,666)
S6027

>  <Name> (1,666)
D-(?)-Pantolactone

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
Others

>  <Form> (1,666)
free base

>  <CAS> (1,666)
599-04-2

>  <URL> (1,666)
http://www.selleck.cn/products/d-pantolactone.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,667)
5010

>  <Formula> (1,667)
C6H12O6

>  <MolWeight> (1,667)
180.15588

>  <Cat> (1,667)
S6028

>  <Name> (1,667)
¦Á-D-Glucose anhydrous

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
Others

>  <Form> (1,667)
free base

>  <CAS> (1,667)
492-62-6

>  <URL> (1,667)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,668)
5011

>  <Formula> (1,668)
C9H18O2

>  <MolWeight> (1,668)
158.23802

>  <Cat> (1,668)
S6029

>  <Name> (1,668)
4-Methyl-n-octanoic Acid

>  <Synonyms> (1,668)
N/A

>  <Target> (1,668)
Others

>  <Form> (1,668)
free base

>  <CAS> (1,668)
54947-74-9

>  <URL> (1,668)
http://www.selleck.cn/products/4-methyl-n-octanoic-acid.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,669)
5012

>  <Formula> (1,669)
C10H12O3

>  <MolWeight> (1,669)
180.20048

>  <Cat> (1,669)
S6030

>  <Name> (1,669)
3-(3-Methoxyphenyl)propionic acid

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Others

>  <Form> (1,669)
free base

>  <CAS> (1,669)
10516-71-9

>  <URL> (1,669)
http://www.selleck.cn/products/3-3-methoxyphenyl-propionic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4050    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,670)
5013

>  <Formula> (1,670)
C7H6O4

>  <MolWeight> (1,670)
154.12014

>  <Cat> (1,670)
S6031

>  <Name> (1,670)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (1,670)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (1,670)
Others

>  <Form> (1,670)
free base

>  <CAS> (1,670)
303-07-1

>  <URL> (1,670)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.4086    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    4.2026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    2.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,671)
5014

>  <Formula> (1,671)
C6H7NO3S

>  <MolWeight> (1,671)
173.18968

>  <Cat> (1,671)
S6032

>  <Name> (1,671)
2-Aminobenzenesulfonic acid

>  <Synonyms> (1,671)
Orthanilic acid, o-Aminobenzenesulfonic acid, Aniline-2-sulfonic acid

>  <Target> (1,671)
Others

>  <Form> (1,671)
free base

>  <CAS> (1,671)
88-21-1

>  <URL> (1,671)
http://www.selleck.cn/products/2-aminobenzenesulfonic-acid.html

$$$$

csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4248    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    4.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962    3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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
M  END
>  <Mol_ID> (1,672)
5018

>  <Formula> (1,672)
C13H18O2

>  <MolWeight> (1,672)
206.28082

>  <Cat> (1,672)
S6037

>  <Name> (1,672)
Methyl p-tert-butylphenylacetate

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
Others

>  <Form> (1,672)
free base

>  <CAS> (1,672)
3549-23-3

>  <URL> (1,672)
http://www.selleck.cn/products/methyl-p-tert-butylphenylacetate.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
5019

>  <Formula> (1,673)
C10H20O2

>  <MolWeight> (1,673)
172.2646

>  <Cat> (1,673)
S6039

>  <Name> (1,673)
4-Ethyloctanoic acid

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
Others

>  <Form> (1,673)
free base

>  <CAS> (1,673)
16493-80-4

>  <URL> (1,673)
http://www.selleck.cn/products/4-ethyloctanoic-acid.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2249    1.3998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6493    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
5020

>  <Formula> (1,674)
C4H10O2

>  <MolWeight> (1,674)
90.121

>  <Cat> (1,674)
S6040

>  <Name> (1,674)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (1,674)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (1,674)
Others

>  <Form> (1,674)
free base

>  <CAS> (1,674)
513-85-9

>  <URL> (1,674)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/08172013112D

  7  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    1.4000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0383    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.2827    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
M  END
>  <Mol_ID> (1,675)
5022

>  <Formula> (1,675)
C3H13NO3

>  <MolWeight> (1,675)
111.14022

>  <Cat> (1,675)
S6042

>  <Name> (1,675)
Trimethylamine N-oxide dihydrate

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
Others

>  <Form> (1,675)
dihydrate

>  <CAS> (1,675)
62637-93-8

>  <URL> (1,675)
http://www.selleck.cn/products/trimethylamine-n-oxide-dihydrate.html

$$$$

csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.0368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    2.0333    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
  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  1  0  0  0  0
 10 12  3  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
5023

>  <Formula> (1,676)
C10H8N2

>  <MolWeight> (1,676)
156.18392

>  <Cat> (1,676)
S6043

>  <Name> (1,676)
3-Indoleacetonitrile

>  <Synonyms> (1,676)
N/A

>  <Target> (1,676)
Others

>  <Form> (1,676)
free base

>  <CAS> (1,676)
771-51-7

>  <URL> (1,676)
http://www.selleck.cn/products/3-indoleacetonitrile.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2745    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8428    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4180    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
5024

>  <Formula> (1,677)
C5H12O5

>  <MolWeight> (1,677)
152.14578

>  <Cat> (1,677)
S6045

>  <Name> (1,677)
L-Arabinitol

>  <Synonyms> (1,677)
L-lyxitol

>  <Target> (1,677)
Others

>  <Form> (1,677)
free base

>  <CAS> (1,677)
7643-75-6

>  <URL> (1,677)
http://www.selleck.cn/products/l-arabinitol.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
5025

>  <Formula> (1,678)
C6H12O3

>  <MolWeight> (1,678)
132.15768

>  <Cat> (1,678)
S6046

>  <Name> (1,678)
(S)-Leucic acid

>  <Synonyms> (1,678)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (1,678)
Others

>  <Form> (1,678)
free base

>  <CAS> (1,678)
13748-90-8

>  <URL> (1,678)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,679)
5027

>  <Formula> (1,679)
C5H6O5

>  <MolWeight> (1,679)
146.09814

>  <Cat> (1,679)
S6048

>  <Name> (1,679)
3-Oxopentanedioic acid

>  <Synonyms> (1,679)
1,3-Acetonedicarboxylic acid; 3-Oxoglutaric acid

>  <Target> (1,679)
Others

>  <Form> (1,679)
free base

>  <CAS> (1,679)
542-05-2

>  <URL> (1,679)
http://www.selleck.cn/products/3-oxopentanedioic-acid.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4346    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,680)
5029

>  <Formula> (1,680)
C6H8N2O2

>  <MolWeight> (1,680)
140.13992

>  <Cat> (1,680)
S6050

>  <Name> (1,680)
1,3-Dimethyluracil

>  <Synonyms> (1,680)
N,N'-dimethyluracil

>  <Target> (1,680)
Others

>  <Form> (1,680)
free base

>  <CAS> (1,680)
874-14-6

>  <URL> (1,680)
http://www.selleck.cn/products/1-3-dimethyluracil.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    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
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,681)
5030

>  <Formula> (1,681)
C10H11NO3

>  <MolWeight> (1,681)
193.19924

>  <Cat> (1,681)
S6051

>  <Name> (1,681)
Phenyl-ac-Gly-OH

>  <Synonyms> (1,681)
N-(2-Phenylacetyl)glycine, 2-Phenylacetyl glycine, Phenaceturic acid, Phenacetylglycine

>  <Target> (1,681)
Others

>  <Form> (1,681)
free base

>  <CAS> (1,681)
500-98-1

>  <URL> (1,681)
http://www.selleck.cn/products/phenyl-ac-gly-oh.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1111    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
5034

>  <Formula> (1,682)
C6H12O2

>  <MolWeight> (1,682)
116.15828

>  <Cat> (1,682)
S6057

>  <Name> (1,682)
2-Ethylbutyric Acid

>  <Synonyms> (1,682)
2-ethyl hexanoic acid

>  <Target> (1,682)
Others

>  <Form> (1,682)
free base

>  <CAS> (1,682)
88-09-5

>  <URL> (1,682)
http://www.selleck.cn/products/ethylbutyric-acid.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    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
  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
M  END
>  <Mol_ID> (1,683)
5036

>  <Formula> (1,683)
C6H12O

>  <MolWeight> (1,683)
100.15888

>  <Cat> (1,683)
S6059

>  <Name> (1,683)
cis-3-Hexen-1-ol

>  <Synonyms> (1,683)
Leaf alcohol

>  <Target> (1,683)
Others

>  <Form> (1,683)
free base

>  <CAS> (1,683)
928-96-1

>  <URL> (1,683)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/08172013112D

 17 16  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 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
   14.5492    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
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,684)
5037

>  <Formula> (1,684)
C13H24O4

>  <MolWeight> (1,684)
244.32726

>  <Cat> (1,684)
S6063

>  <Name> (1,684)
1,11-Undecanedicarboxylic acid

>  <Synonyms> (1,684)
Tridecanedioic acid, Brassylic acid, Brassilic acid

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
505-52-2

>  <URL> (1,684)
http://www.selleck.cn/products/1-11-undecanedicarboxylic-acid.html

$$$$

csChFnd80/08172013112D

  9  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
5039

>  <Formula> (1,685)
C5H12ClNO2

>  <MolWeight> (1,685)
153.60728

>  <Cat> (1,685)
S6066

>  <Name> (1,685)
Methyl 4-aminobutyrate HCl

>  <Synonyms> (1,685)
GABA methyl ester

>  <Target> (1,685)
Others

>  <Form> (1,685)
hydrochloride

>  <CAS> (1,685)
13031-60-2

>  <URL> (1,685)
http://www.selleck.cn/products/methyl-4-aminobutyrate-hcl.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6302    2.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8458    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    2.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.7004    0.0000 C   0  0  1  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  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  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,686)
5042

>  <Formula> (1,686)
C7H12O3

>  <MolWeight> (1,686)
144.16838

>  <Cat> (1,686)
S6069

>  <Name> (1,686)
trans-4-Hydroxycyclohexanecarboxylic Acid

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
Others

>  <Form> (1,686)
free base

>  <CAS> (1,686)
3685-26-5

>  <URL> (1,686)
http://www.selleck.cn/products/trans-4-hydroxycyclohexanecarboxylic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
5043

>  <Formula> (1,687)
C8H10O3

>  <MolWeight> (1,687)
154.1632

>  <Cat> (1,687)
S6071

>  <Name> (1,687)
3,5-Dimethoxyphenol

>  <Synonyms> (1,687)
Phloroglucinol dimethyl ether

>  <Target> (1,687)
Others

>  <Form> (1,687)
free base

>  <CAS> (1,687)
500-99-2

>  <URL> (1,687)
http://www.selleck.cn/products/3-5-dimethoxyphenol.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0602    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7021    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
    1.2114    2.0820    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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,688)
5044

>  <Formula> (1,688)
C6H10O4

>  <MolWeight> (1,688)
146.1412

>  <Cat> (1,688)
S6072

>  <Name> (1,688)
Monomethyl glutarate

>  <Synonyms> (1,688)
5-Methoxy-5-oxopentanoic acid

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
1501-27-5

>  <URL> (1,688)
http://www.selleck.cn/products/monomethyl-glutarate.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,689)
5046

>  <Formula> (1,689)
C9H10O3

>  <MolWeight> (1,689)
166.1739

>  <Cat> (1,689)
S6074

>  <Name> (1,689)
3-(3-Hydroxyphenyl)propionic Acid

>  <Synonyms> (1,689)
m-Hydroxyphenylpropionic acid, 3-Hydroxyhydrocinnamic acid

>  <Target> (1,689)
Others

>  <Form> (1,689)
free base

>  <CAS> (1,689)
621-54-5

>  <URL> (1,689)
http://www.selleck.cn/products/3-3-hydroxyphenyl-propionic-acid.html

$$$$

csChFnd80/08172013112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    2.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  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
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,690)
5047

>  <Formula> (1,690)
C13H16N2O4

>  <MolWeight> (1,690)
264.27714

>  <Cat> (1,690)
S6076

>  <Name> (1,690)
Phenylacetylglutamine

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Others

>  <Form> (1,690)
free base

>  <CAS> (1,690)
28047-15-6

>  <URL> (1,690)
http://www.selleck.cn/products/phenylacetylglutamine.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.5488    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    2.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,691)
5050

>  <Formula> (1,691)
C6H6O4

>  <MolWeight> (1,691)
142.10944

>  <Cat> (1,691)
S6081

>  <Name> (1,691)
5-Hydroxymethyl-2-furancarboxylic acid

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
Others

>  <Form> (1,691)
free base

>  <CAS> (1,691)
6338-41-6

>  <URL> (1,691)
http://www.selleck.cn/products/5-hydroxymethyl-2-furancarboxylic-acid.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,692)
5051

>  <Formula> (1,692)
C9H11NO4

>  <MolWeight> (1,692)
197.18794

>  <Cat> (1,692)
S6083

>  <Name> (1,692)
DL-Dopa

>  <Synonyms> (1,692)
3,4-Dihydroxy-DL-phenylalanine 

>  <Target> (1,692)
Others

>  <Form> (1,692)
free base

>  <CAS> (1,692)
63-84-3

>  <URL> (1,692)
http://www.selleck.cn/products/dl-dopa.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.8094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    2.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
5052

>  <Formula> (1,693)
C10H12O2

>  <MolWeight> (1,693)
164.20108

>  <Cat> (1,693)
S6086

>  <Name> (1,693)
2-Phenylbutyric acid

>  <Synonyms> (1,693)
alpha-Phenylbutyric acid,  alpha-phenylbutyrate, alpha-Ethylphenylacetic acid

>  <Target> (1,693)
Others

>  <Form> (1,693)
free base

>  <CAS> (1,693)
90-27-7

>  <URL> (1,693)
http://www.selleck.cn/products/2-phenylbutyric-acid.html

$$$$

csChFnd80/08172013112D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    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    4.2000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,694)
5053

>  <Formula> (1,694)
C7H9N5

>  <MolWeight> (1,694)
163.17986

>  <Cat> (1,694)
S6088

>  <Name> (1,694)
6-(Dimethylamino)purine

>  <Synonyms> (1,694)
N,N-Dimethyladenine

>  <Target> (1,694)
Serine/threonin kina

>  <Form> (1,694)
free base

>  <CAS> (1,694)
938-55-6

>  <URL> (1,694)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
5054

>  <Formula> (1,695)
C6H12O2

>  <MolWeight> (1,695)
116.15828

>  <Cat> (1,695)
S6089

>  <Name> (1,695)
3-Methylvaleric acid

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Others

>  <Form> (1,695)
free base

>  <CAS> (1,695)
105-43-1

>  <URL> (1,695)
http://www.selleck.cn/products/3-methylvaleric-acid.html

$$$$

csChFnd80/08172013112D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3056    3.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0910    2.8140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3256    4.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6465    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    3.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1105    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    5.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0523    5.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6389    6.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    2.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8578    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    6.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0135    7.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4417    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    6.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    7.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3986    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7813    6.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769    5.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2538    7.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0549    5.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9687    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5557    2.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3427    4.6037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3051    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    4.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5692    4.6266    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
  8 15  1  6  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
5055

>  <Formula> (1,696)
C26H42NNaO5

>  <MolWeight> (1,696)
471.60515

>  <Cat> (1,696)
S6091

>  <Name> (1,696)
Glycodeoxycholic acid sodium salt

>  <Synonyms> (1,696)
Glycodeoxycholate sodium salt, Deoxycholylglycine sodium salt

>  <Target> (1,696)
Others

>  <Form> (1,696)
sodium salt

>  <CAS> (1,696)
16409-34-0

>  <URL> (1,696)
http://www.selleck.cn/products/glycodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    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
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  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  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,697)
5056

>  <Formula> (1,697)
C6H6O4

>  <MolWeight> (1,697)
142.10944

>  <Cat> (1,697)
S6092

>  <Name> (1,697)
cis,cis-Muconic acid

>  <Synonyms> (1,697)
cis,cis-Muconate; cis,cis-2,4-Hexadienedioic acid; cis,cis-2,4-Hexadienedioate

>  <Target> (1,697)
Others

>  <Form> (1,697)
free base

>  <CAS> (1,697)
1119-72-8

>  <URL> (1,697)
http://www.selleck.cn/products/cis-muconic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,698)
5057

>  <Formula> (1,698)
C5H7ClN2O2

>  <MolWeight> (1,698)
162.57428

>  <Cat> (1,698)
S6094

>  <Name> (1,698)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
GABA Receptor

>  <Form> (1,698)
Hydrochloride

>  <CAS> (1,698)
3251-69-2

>  <URL> (1,698)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/08172013112D

 13 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
5058

>  <Formula> (1,699)
C10H7NO2

>  <MolWeight> (1,699)
173.16808

>  <Cat> (1,699)
S6095

>  <Name> (1,699)
Quinoline-4-carboxylic acid

>  <Synonyms> (1,699)
4-Carboxyquinoline

>  <Target> (1,699)
Others

>  <Form> (1,699)
free base

>  <CAS> (1,699)
486-74-8

>  <URL> (1,699)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,700)
5059

>  <Formula> (1,700)
C11H14O2

>  <MolWeight> (1,700)
178.22766

>  <Cat> (1,700)
S6096

>  <Name> (1,700)
5-Phenylvaleric Acid

>  <Synonyms> (1,700)
Benzenepentanoic acid, Phenylpentanoic acid, Phenylvaleric Acid

>  <Target> (1,700)
Others

>  <Form> (1,700)
free base

>  <CAS> (1,700)
2270-20-4

>  <URL> (1,700)
http://www.selleck.cn/products/5-phenylvaleric-acid.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1515    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,701)
5060

>  <Formula> (1,701)
C5H4O3

>  <MolWeight> (1,701)
112.08346

>  <Cat> (1,701)
S6097

>  <Name> (1,701)
3-Furoic acid

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
Others

>  <Form> (1,701)
free base

>  <CAS> (1,701)
488-93-7

>  <URL> (1,701)
http://www.selleck.cn/products/3-furoic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4381    1.4046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2157    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    3.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,702)
5061

>  <Formula> (1,702)
C5H10O3

>  <MolWeight> (1,702)
118.1311

>  <Cat> (1,702)
S6098

>  <Name> (1,702)
2-Hydroxy-3-methylbutanoic acid

>  <Synonyms> (1,702)
3-Methyl-2-hydroxybutyric acid, 2-Hydroxyisopentanoic acid, 2-Hydroxyisovaleric acid, alpha-Hydroxyis

>  <Target> (1,702)
Others

>  <Form> (1,702)
free base

>  <CAS> (1,702)
4026-18-0

>  <URL> (1,702)
http://www.selleck.cn/products/2-hydroxy-3-methylbutanoic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
5062

>  <Formula> (1,703)
C8H16O2

>  <MolWeight> (1,703)
144.21144

>  <Cat> (1,703)
S6099

>  <Name> (1,703)
2-Methylheptanoic Acid

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Others

>  <Form> (1,703)
free base

>  <CAS> (1,703)
1188-02-9

>  <URL> (1,703)
http://www.selleck.cn/products/methylheptanoic-acid.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.7557    0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    5.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    5.7683    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  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  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,704)
5065

>  <Formula> (1,704)
C11H9NO2

>  <MolWeight> (1,704)
187.19466

>  <Cat> (1,704)
S6105

>  <Name> (1,704)
trans-3-Indoleacrylic acid

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
Others

>  <Form> (1,704)
free base

>  <CAS> (1,704)
29953-71-7

>  <URL> (1,704)
http://www.selleck.cn/products/trans-3-indoleacrylic-acid.html

$$$$

csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.6413    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    0.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.3744    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
  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  7  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,705)
5066

>  <Formula> (1,705)
C9H9NO

>  <MolWeight> (1,705)
147.17386

>  <Cat> (1,705)
S6107

>  <Name> (1,705)
1-Furfurylpyrrole

>  <Synonyms> (1,705)
N-Furfurylpyrrole

>  <Target> (1,705)
Others

>  <Form> (1,705)
free base

>  <CAS> (1,705)
1438-94-4

>  <URL> (1,705)
http://www.selleck.cn/products/furfurylpyrrole.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.7900    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1948    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  3  0  0  0  0
M  END
>  <Mol_ID> (1,706)
5067

>  <Formula> (1,706)
C3H2O2

>  <MolWeight> (1,706)
70.04678

>  <Cat> (1,706)
S6108

>  <Name> (1,706)
Propiolic acid

>  <Synonyms> (1,706)
Acetylene carboxylic acid, Propargylic acid, Acetylene mono-carboxylic acid

>  <Target> (1,706)
Others

>  <Form> (1,706)
free base

>  <CAS> (1,706)
471-25-0

>  <URL> (1,706)
http://www.selleck.cn/products/propiolic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
5068

>  <Formula> (1,707)
C6H10O4

>  <MolWeight> (1,707)
146.1412

>  <Cat> (1,707)
S6110

>  <Name> (1,707)
2-Methylpentanedioic acid

>  <Synonyms> (1,707)
alpha-Methylglutaric acid

>  <Target> (1,707)
Others

>  <Form> (1,707)
free base

>  <CAS> (1,707)
617-62-9

>  <URL> (1,707)
http://www.selleck.cn/products/2-methylpentanedioic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 N   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
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 O   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
    4.1161    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,708)
5069

>  <Formula> (1,708)
C5H6N2O4

>  <MolWeight> (1,708)
158.11214

>  <Cat> (1,708)
S6111

>  <Name> (1,708)
L-Hydroorotic acid

>  <Synonyms> (1,708)
L-dihydroorotate

>  <Target> (1,708)
Others

>  <Form> (1,708)
free base

>  <CAS> (1,708)
5988-19-2

>  <URL> (1,708)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  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 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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,709)
5070

>  <Formula> (1,709)
C4H4O5

>  <MolWeight> (1,709)
132.07156

>  <Cat> (1,709)
S6112

>  <Name> (1,709)
Oxalacetic acid

>  <Synonyms> (1,709)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (1,709)
Others

>  <Form> (1,709)
free base

>  <CAS> (1,709)
328-42-7

>  <URL> (1,709)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6416    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4457    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416    3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,710)
5072

>  <Formula> (1,710)
C5H12O5

>  <MolWeight> (1,710)
152.14578

>  <Cat> (1,710)
S6114

>  <Name> (1,710)
D-Arabitol

>  <Synonyms> (1,710)
N/A

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
488-82-4

>  <URL> (1,710)
http://www.selleck.cn/products/d-arabitol.html

$$$$

csChFnd80/08172013112D

 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
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,711)
5073

>  <Formula> (1,711)
C8H10NO6PR

>  <MolWeight> (1,711)
247.141861

>  <Cat> (1,711)
S6115

>  <Name> (1,711)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (1,711)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (1,711)
Others

>  <Form> (1,711)
hydrate

>  <CAS> (1,711)
853645-22-4

>  <URL> (1,711)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,712)
5074

>  <Formula> (1,712)
C4H8O2

>  <MolWeight> (1,712)
88.10512

>  <Cat> (1,712)
S6117

>  <Name> (1,712)
Acetoin dimer

>  <Synonyms> (1,712)
3-hydroxybutanone dimer, acetyl methyl carbinol dimer

>  <Target> (1,712)
Others

>  <Form> (1,712)
free base

>  <CAS> (1,712)
513-86-0

>  <URL> (1,712)
http://www.selleck.cn/products/acetoin-dimer.html

$$$$

csChFnd80/08172013112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
5077

>  <Formula> (1,713)
C11H12O4

>  <MolWeight> (1,713)
208.21058

>  <Cat> (1,713)
S6123

>  <Name> (1,713)
DL-Benzylsuccinic acid

>  <Synonyms> (1,713)
2-benzylbutanedioic acid, Benzylsuccinic acid

>  <Target> (1,713)
Others

>  <Form> (1,713)
free base

>  <CAS> (1,713)
884-33-3

>  <URL> (1,713)
http://www.selleck.cn/products/dl-benzylsuccinic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   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    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,714)
5078

>  <Formula> (1,714)
C5H10O3

>  <MolWeight> (1,714)
118.1311

>  <Cat> (1,714)
S6124

>  <Name> (1,714)
3-Hydroxyisovaleric acid

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Others

>  <Form> (1,714)
free base

>  <CAS> (1,714)
625-08-1

>  <URL> (1,714)
http://www.selleck.cn/products/hydroxyisovaleric-acid.html

$$$$

csChFnd80/08172013112D

 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> (1,715)
5080

>  <Formula> (1,715)
C5H6N2O3

>  <MolWeight> (1,715)
142.11274

>  <Cat> (1,715)
S6127

>  <Name> (1,715)
5-Hydroxymethyluracil

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
Others

>  <Form> (1,715)
free base

>  <CAS> (1,715)
4433-40-3

>  <URL> (1,715)
http://www.selleck.cn/products/5-hydroxymethyluracil.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0448    2.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    4.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,716)
5081

>  <Formula> (1,716)
C9H8O3

>  <MolWeight> (1,716)
164.15802

>  <Cat> (1,716)
S6131

>  <Name> (1,716)
2-Oxo-3-phenylpropanoic acid

>  <Synonyms> (1,716)
Phenylpyruvic acid

>  <Target> (1,716)
Others

>  <Form> (1,716)
free base

>  <CAS> (1,716)
156-06-9

>  <URL> (1,716)
http://www.selleck.cn/products/2-oxo-3-phenylpropanoic-acid.html

$$$$

csChFnd80/08172013112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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5083

>  <Formula> (1,717)
C15H26O

>  <MolWeight> (1,717)
222.36634

>  <Cat> (1,717)
S6136

>  <Name> (1,717)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Immunology & Inflamm

>  <Form> (1,717)
free base

>  <CAS> (1,717)
515-69-5

>  <URL> (1,717)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 14 17  1  0  0  0  0
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M  END
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5084

>  <Formula> (1,718)
C10H15N3O5

>  <MolWeight> (1,718)
257.2432

>  <Cat> (1,718)
S6138

>  <Name> (1,718)
5-Methylcytidine

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Others

>  <Form> (1,718)
free base

>  <CAS> (1,718)
2140-61-6

>  <URL> (1,718)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,719)
5085

>  <Formula> (1,719)
C11H12O3

>  <MolWeight> (1,719)
192.21118

>  <Cat> (1,719)
S6139

>  <Name> (1,719)
Piperonyl acetone

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
Others

>  <Form> (1,719)
free base

>  <CAS> (1,719)
55418-52-5

>  <URL> (1,719)
http://www.selleck.cn/products/piperonyl-acetone.html

$$$$

csChFnd80/08172013112D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
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5086

>  <Formula> (1,720)
C21H28O2

>  <MolWeight> (1,720)
312.44582

>  <Cat> (1,720)
S6140

>  <Name> (1,720)
16-Dehydroprogesterone

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
Others

>  <Form> (1,720)
free base

>  <CAS> (1,720)
1096-38-4

>  <URL> (1,720)
http://www.selleck.cn/products/16-dehydroprogesterone.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
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5087

>  <Formula> (1,721)
C4H8N2O3

>  <MolWeight> (1,721)
132.11792

>  <Cat> (1,721)
S6143

>  <Name> (1,721)
Ureidopropionic acid

>  <Synonyms> (1,721)
N/A

>  <Target> (1,721)
Others

>  <Form> (1,721)
free base

>  <CAS> (1,721)
462-88-4

>  <URL> (1,721)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/08172013112D

 10  9  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  4  1  1  0  0  0
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  3  6  1  0  0  0  0
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M  END
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5088

>  <Formula> (1,722)
C5H9NO4

>  <MolWeight> (1,722)
147.12926

>  <Cat> (1,722)
S6144

>  <Name> (1,722)
O-Acetylserine

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
Others

>  <Form> (1,722)
free base

>  <CAS> (1,722)
5147-00-2

>  <URL> (1,722)
http://www.selleck.cn/products/o-acetylserine.html

$$$$

csChFnd80/08172013112D

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 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,723)
5089

>  <Formula> (1,723)
C26H43NO5

>  <MolWeight> (1,723)
449.62332

>  <Cat> (1,723)
S6146

>  <Name> (1,723)
Glycoursodeoxycholic acid

>  <Synonyms> (1,723)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (1,723)
Others

>  <Form> (1,723)
free base

>  <CAS> (1,723)
64480-66-6

>  <URL> (1,723)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,724)
5091

>  <Formula> (1,724)
C5H8O3

>  <MolWeight> (1,724)
116.11522

>  <Cat> (1,724)
S6148

>  <Name> (1,724)
3-Methyl-2-oxobutanoic acid

>  <Synonyms> (1,724)
alpha-Ketoisovalerate, alpha-Ketoisovaleric acid

>  <Target> (1,724)
Others

>  <Form> (1,724)
free base

>  <CAS> (1,724)
759-05-7

>  <URL> (1,724)
http://www.selleck.cn/products/methyl-2-oxobutanoic-acid.html

$$$$

csChFnd80/08172013112D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.2466    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    0.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8337    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  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
5092

>  <Formula> (1,725)
C4H7NO

>  <MolWeight> (1,725)
85.10448

>  <Cat> (1,725)
S6149

>  <Name> (1,725)
2-Pyrrolidinone

>  <Synonyms> (1,725)
N/A

>  <Target> (1,725)
Others

>  <Form> (1,725)
free base

>  <CAS> (1,725)
616-45-5

>  <URL> (1,725)
http://www.selleck.cn/products/pyrrolidinone.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,726)
5095

>  <Formula> (1,726)
C8H8O3

>  <MolWeight> (1,726)
152.14732

>  <Cat> (1,726)
S6154

>  <Name> (1,726)
2-Hydroxyphenylacetic acid

>  <Synonyms> (1,726)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (1,726)
Others

>  <Form> (1,726)
free base

>  <CAS> (1,726)
614-75-5

>  <URL> (1,726)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4304    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    3.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    6.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.3742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8693    5.8476    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,727)
5096

>  <Formula> (1,727)
C11H14ClN3O

>  <MolWeight> (1,727)
239.70136

>  <Cat> (1,727)
S6155

>  <Name> (1,727)
H-Trp-NH2.HCl

>  <Synonyms> (1,727)
H-Trp-NH2 HCl

>  <Target> (1,727)
Others

>  <Form> (1,727)
hydrochloride

>  <CAS> (1,727)
5022-65-1

>  <URL> (1,727)
http://www.selleck.cn/products/l-tryptophanamide-hydrochloride.html

$$$$

csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1795    2.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3905    3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    1.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8994    3.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0785    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.4911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5985    5.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736    5.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233    5.7770    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
  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  1  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  2  0  0  0  0
M  END
>  <Mol_ID> (1,728)
5097

>  <Formula> (1,728)
C10H14N2O6

>  <MolWeight> (1,728)
258.22796

>  <Cat> (1,728)
S6156

>  <Name> (1,728)
5-Methyluridine

>  <Synonyms> (1,728)
|Ribothymidine, Ribosylthymine, Thymine riboside

>  <Target> (1,728)
Others

>  <Form> (1,728)
free base

>  <CAS> (1,728)
1463-10-1

>  <URL> (1,728)
http://www.selleck.cn/products/5-methyluridine.html

$$$$

csChFnd80/08172013112D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1140    1.4420    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  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,729)
5099

>  <Formula> (1,729)
C16H11N2NaO4S

>  <MolWeight> (1,729)
350.32431

>  <Cat> (1,729)
S6158

>  <Name> (1,729)
Acid orange 7

>  <Synonyms> (1,729)
2-naphthol orange, Orange II, CI 15510,  D&C Orange 4, COLIPA C015

>  <Target> (1,729)
Others

>  <Form> (1,729)
free base

>  <CAS> (1,729)
633-96-5

>  <URL> (1,729)
http://www.selleck.cn/products/acid-orange-7.html

$$$$

csChFnd80/08172013112D

 29 29  0  0  0  0  0  0  0  0999 V2000
   17.9375    0.5163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5163    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.2492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2492    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0367    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4616    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1616    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6740    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3994    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.5124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3994    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  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
  4 13  1  0  0  0  0
 17 18  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 24  1  0  0  0  0
 19 24  2  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
 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
  8 17  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
5100

>  <Formula> (1,730)
C16H10N2Na2O7S2

>  <MolWeight> (1,730)
452.36934

>  <Cat> (1,730)
S6159

>  <Name> (1,730)
Food Yellow 3

>  <Synonyms> (1,730)
Sunset yellow

>  <Target> (1,730)
Others

>  <Form> (1,730)
free base

>  <CAS> (1,730)
2783-94-0

>  <URL> (1,730)
http://www.selleck.cn/products/food-yellow-3.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
M  END
>  <Mol_ID> (1,731)
5101

>  <Formula> (1,731)
C7H6O4

>  <MolWeight> (1,731)
154.12014

>  <Cat> (1,731)
S6160

>  <Name> (1,731)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (1,731)
¦Á-resorcylic acid

>  <Target> (1,731)
Others

>  <Form> (1,731)
free base

>  <CAS> (1,731)
99-10-5

>  <URL> (1,731)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.7905    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2084    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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
5104

>  <Formula> (1,732)
C6H10O

>  <MolWeight> (1,732)
98.143

>  <Cat> (1,732)
S6236

>  <Name> (1,732)
Cyclohexanone

>  <Synonyms> (1,732)
pimelic ketone, ketohexamethylene, cyclohexyl ketone, ketocyclohexane

>  <Target> (1,732)
Others

>  <Form> (1,732)
free base

>  <CAS> (1,732)
108-94-1

>  <URL> (1,732)
http://www.selleck.cn/products/cyclohexanone.html

$$$$

csChFnd80/08172013112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,733)
5105

>  <Formula> (1,733)
C5H6O5

>  <MolWeight> (1,733)
146.09814

>  <Cat> (1,733)
S6237

>  <Name> (1,733)
2-Ketoglutaric acid

>  <Synonyms> (1,733)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (1,733)
Others

>  <Form> (1,733)
free base

>  <CAS> (1,733)
328-50-7

>  <URL> (1,733)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
5106

>  <Formula> (1,734)
C4H10O

>  <MolWeight> (1,734)
74.1216

>  <Cat> (1,734)
S6238

>  <Name> (1,734)
2-Methyl-1-propanol

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Others

>  <Form> (1,734)
free base

>  <CAS> (1,734)
78-83-1

>  <URL> (1,734)
http://www.selleck.cn/products/2-methyl-1-propanol.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4447    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    4.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
5108

>  <Formula> (1,735)
C6H4Cl2O

>  <MolWeight> (1,735)
163.00136

>  <Cat> (1,735)
S6242

>  <Name> (1,735)
2,4-Dichlorophenol

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
Others

>  <Form> (1,735)
free base

>  <CAS> (1,735)
120-83-2

>  <URL> (1,735)
http://www.selleck.cn/products/2-4-dichlorophenol.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,736)
5109

>  <Formula> (1,736)
C5H8O3

>  <MolWeight> (1,736)
116.11522

>  <Cat> (1,736)
S6243

>  <Name> (1,736)
Ethyl pyruvate

>  <Synonyms> (1,736)
CTI-01

>  <Target> (1,736)
Immunology & Inflamm

>  <Form> (1,736)
free base

>  <CAS> (1,736)
617-35-6

>  <URL> (1,736)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
M  END
>  <Mol_ID> (1,737)
5110

>  <Formula> (1,737)
C5H10O

>  <MolWeight> (1,737)
86.1323

>  <Cat> (1,737)
S6244

>  <Name> (1,737)
Iso-Valeraldehyde

>  <Synonyms> (1,737)
3-methylbutanal, Isovaleral, Isovaleric Aldehyde

>  <Target> (1,737)
Others

>  <Form> (1,737)
free base

>  <CAS> (1,737)
590-86-3

>  <URL> (1,737)
http://www.selleck.cn/products/iso-valeraldehyde.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    2.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    3.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0048    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,738)
5111

>  <Formula> (1,738)
C7H11NO5

>  <MolWeight> (1,738)
189.16594

>  <Cat> (1,738)
S6245

>  <Name> (1,738)
N-Acetylglutamic acid

>  <Synonyms> (1,738)
N-Acetylglutamate

>  <Target> (1,738)
Others

>  <Form> (1,738)
free base

>  <CAS> (1,738)
1188-37-0

>  <URL> (1,738)
http://www.selleck.cn/products/n-acetylglutamic-acid.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,739)
5113

>  <Formula> (1,739)
C5H8O2

>  <MolWeight> (1,739)
100.11582

>  <Cat> (1,739)
S6247

>  <Name> (1,739)
Senecioic acid

>  <Synonyms> (1,739)
3-Methylcrotonic acid; 3,3-Dimethylacrylic acid; ¦Â-Methylcrotonic Acid

>  <Target> (1,739)
Others

>  <Form> (1,739)
free base

>  <CAS> (1,739)
541-47-9

>  <URL> (1,739)
http://www.selleck.cn/products/senecioic-acid.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
5114

>  <Formula> (1,740)
C6H5NO2

>  <MolWeight> (1,740)
123.1094

>  <Cat> (1,740)
S6249

>  <Name> (1,740)
Picolinic acid (PCL 016)

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Immunology & Inflamm

>  <Form> (1,740)
free base

>  <CAS> (1,740)
98-98-6

>  <URL> (1,740)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,741)
5117

>  <Formula> (1,741)
C6H5NO3

>  <MolWeight> (1,741)
139.1088

>  <Cat> (1,741)
S6252

>  <Name> (1,741)
3-Hydroxypicolinic acid

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Others

>  <Form> (1,741)
free base

>  <CAS> (1,741)
874-24-8

>  <URL> (1,741)
http://www.selleck.cn/products/3-hydroxypicolinic-acid.html

$$$$

csChFnd80/08172013112D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    4.1823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0086    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    5.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    6.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,742)
5118

>  <Formula> (1,742)
C11H12N2O2

>  <MolWeight> (1,742)
204.22518

>  <Cat> (1,742)
S6253

>  <Name> (1,742)
H-D-Trp-OH

>  <Synonyms> (1,742)
D-Tryptophan

>  <Target> (1,742)
Others

>  <Form> (1,742)
free base

>  <CAS> (1,742)
153-94-6

>  <URL> (1,742)
http://www.selleck.cn/products/h-d-trp-oh.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  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
M  END
>  <Mol_ID> (1,743)
5119

>  <Formula> (1,743)
C9H10O2

>  <MolWeight> (1,743)
150.1745

>  <Cat> (1,743)
S6254

>  <Name> (1,743)
Hydrocinnamic acid

>  <Synonyms> (1,743)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,743)
Others

>  <Form> (1,743)
free base

>  <CAS> (1,743)
501-52-0

>  <URL> (1,743)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    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
    4.8497    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
5120

>  <Formula> (1,744)
C5H12O

>  <MolWeight> (1,744)
88.14818

>  <Cat> (1,744)
S6255

>  <Name> (1,744)
3-Methyl-1-butanol

>  <Synonyms> (1,744)
Isoamyl alcohol, Isopentyl alcohol

>  <Target> (1,744)
Others

>  <Form> (1,744)
free base

>  <CAS> (1,744)
123-51-3

>  <URL> (1,744)
http://www.selleck.cn/products/3-methyl-1-butanol.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4148    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
5121

>  <Formula> (1,745)
C4H5N3O

>  <MolWeight> (1,745)
111.102

>  <Cat> (1,745)
S6256

>  <Name> (1,745)
Isocytosine

>  <Synonyms> (1,745)
2-aminouracil

>  <Target> (1,745)
Others

>  <Form> (1,745)
free base

>  <CAS> (1,745)
108-53-2

>  <URL> (1,745)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    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
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  8  2  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
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,746)
5124

>  <Formula> (1,746)
C5H8N2O5

>  <MolWeight> (1,746)
176.12742

>  <Cat> (1,746)
S6259

>  <Name> (1,746)
Ureidosuccinic acid

>  <Synonyms> (1,746)
Carbamoyl aspartic acid

>  <Target> (1,746)
Others

>  <Form> (1,746)
free base

>  <CAS> (1,746)
923-37-5

>  <URL> (1,746)
http://www.selleck.cn/products/ureidosuccinic-acid.html

$$$$

csChFnd80/08172013112D

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  2  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    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
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,747)
5125

>  <Formula> (1,747)
C8H11N

>  <MolWeight> (1,747)
121.17964

>  <Cat> (1,747)
S6260

>  <Name> (1,747)
(S)-(?)-¦Á-Methylbenzylamine

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
Others

>  <Form> (1,747)
free base

>  <CAS> (1,747)
2627-86-3

>  <URL> (1,747)
http://www.selleck.cn/products/methylbenzylamine.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    3.5186    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> (1,748)
5126

>  <Formula> (1,748)
C6H6N2O

>  <MolWeight> (1,748)
122.12464

>  <Cat> (1,748)
S6261

>  <Name> (1,748)
2-Acetylpyrazine

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Others

>  <Form> (1,748)
free base

>  <CAS> (1,748)
22047-25-2

>  <URL> (1,748)
http://www.selleck.cn/products/2-acetylpyrazine.html

$$$$

csChFnd80/08172013112D

 21 20  0  0  0  0  0  0  0  0999 V2000
    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    4.2000    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
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
    2.4249    2.1000    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
    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  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  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 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,749)
5128

>  <Formula> (1,749)
C15H26O6

>  <MolWeight> (1,749)
302.36334

>  <Cat> (1,749)
S6263

>  <Name> (1,749)
Glycerol Tributyrate

>  <Synonyms> (1,749)
Tributyrin

>  <Target> (1,749)
Others

>  <Form> (1,749)
free base

>  <CAS> (1,749)
60-01-5

>  <URL> (1,749)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/08172013112D

  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> (1,750)
5130

>  <Formula> (1,750)
C6H10O2

>  <MolWeight> (1,750)
114.1424

>  <Cat> (1,750)
S6265

>  <Name> (1,750)
¦Ã-caprolactone

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
Others

>  <Form> (1,750)
free base

>  <CAS> (1,750)
695-06-7

>  <URL> (1,750)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/08172013112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
M  END
>  <Mol_ID> (1,751)
5131

>  <Formula> (1,751)
C12H22O4

>  <MolWeight> (1,751)
230.30068

>  <Cat> (1,751)
S6267

>  <Name> (1,751)
Dodecanedioic acid

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Others

>  <Form> (1,751)
free base

>  <CAS> (1,751)
693-23-2

>  <URL> (1,751)
http://www.selleck.cn/products/dodecanedioic-acid.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,752)
5132

>  <Formula> (1,752)
C5H8O2

>  <MolWeight> (1,752)
100.11582

>  <Cat> (1,752)
S6268

>  <Name> (1,752)
4-Pentenoic acid

>  <Synonyms> (1,752)
allylacetic acid, 3-vinylpropionic acid, 4-penten-1-oic acid

>  <Target> (1,752)
Others

>  <Form> (1,752)
free base

>  <CAS> (1,752)
591-80-0

>  <URL> (1,752)
http://www.selleck.cn/products/pentenoic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,753)
5134

>  <Formula> (1,753)
C9H10O3

>  <MolWeight> (1,753)
166.1739

>  <Cat> (1,753)
S6271

>  <Name> (1,753)
(S)-2-Hydroxy-3-phenylpropanoic acid

>  <Synonyms> (1,753)
L-(-)-3-Phenyllactic acid, (2S)-2-Hydroxy-3-phenylpropanoic acid

>  <Target> (1,753)
Others

>  <Form> (1,753)
free base

>  <CAS> (1,753)
20312-36-1

>  <URL> (1,753)
http://www.selleck.cn/products/s-2-hydroxy-3-phenylpropanoic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8645    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975    2.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.7315    0.0000 O   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
    0.0000    0.7087    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
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
5136

>  <Formula> (1,754)
C9H10O3

>  <MolWeight> (1,754)
166.1739

>  <Cat> (1,754)
S6273

>  <Name> (1,754)
2-(4-Methoxyphenyl)acetic acid

>  <Synonyms> (1,754)
p-Anisylacetic acid, 4-Methoxyphenylacetic acid

>  <Target> (1,754)
Others

>  <Form> (1,754)
free base

>  <CAS> (1,754)
104-01-8

>  <URL> (1,754)
http://www.selleck.cn/products/2-4-methoxyphenyl-acetic-acid.html

$$$$

csChFnd80/08172013112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.1511    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.8281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8213    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
5137

>  <Formula> (1,755)
C5H8O2

>  <MolWeight> (1,755)
100.11582

>  <Cat> (1,755)
S6274

>  <Name> (1,755)
2-Methyltetrahydrofuran-3-one

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
Others

>  <Form> (1,755)
free base

>  <CAS> (1,755)
3188-00-9

>  <URL> (1,755)
http://www.selleck.cn/products/methyltetrahydrofuran-3-one.html

$$$$

csChFnd80/08172013112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4310    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
5139

>  <Formula> (1,756)
C11H10

>  <MolWeight> (1,756)
142.1971

>  <Cat> (1,756)
S6277

>  <Name> (1,756)
1-Methylnaphthalene

>  <Synonyms> (1,756)
alpha-Methylnaphthalene

>  <Target> (1,756)
Others

>  <Form> (1,756)
free base

>  <CAS> (1,756)
90-12-0

>  <URL> (1,756)
http://www.selleck.cn/products/methylnaphthalene.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,757)
5140

>  <Formula> (1,757)
C6H12O2

>  <MolWeight> (1,757)
116.15828

>  <Cat> (1,757)
S6278

>  <Name> (1,757)
4-Methylvaleric acid

>  <Synonyms> (1,757)
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4

>  <Target> (1,757)
Others

>  <Form> (1,757)
free base

>  <CAS> (1,757)
646-07-1

>  <URL> (1,757)
http://www.selleck.cn/products/4-methylvaleric-acid.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4250    0.0000 O   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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
5141

>  <Formula> (1,758)
C7H12O2

>  <MolWeight> (1,758)
128.16898

>  <Cat> (1,758)
S6279

>  <Name> (1,758)
Cyclohexanecarboxylic Acid

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Others

>  <Form> (1,758)
free base

>  <CAS> (1,758)
98-89-5

>  <URL> (1,758)
http://www.selleck.cn/products/cyclohexanecarboxylic-acid.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4371    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    2.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    0.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648    5.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    5.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,759)
5142

>  <Formula> (1,759)
C11H11NO2

>  <MolWeight> (1,759)
189.21054

>  <Cat> (1,759)
S6280

>  <Name> (1,759)
Methyl 3-indolyacetate

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Others

>  <Form> (1,759)
free base

>  <CAS> (1,759)
1912-33-0

>  <URL> (1,759)
http://www.selleck.cn/products/methyl-3-indolyacetate.html

$$$$

csChFnd80/08172013112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,760)
5144

>  <Formula> (1,760)
C5H9NO

>  <MolWeight> (1,760)
99.13106

>  <Cat> (1,760)
S6282

>  <Name> (1,760)
1-Methyl-2-pyrrolidone

>  <Synonyms> (1,760)
NMP, N-Methylpyrrolidone

>  <Target> (1,760)
Others

>  <Form> (1,760)
free base

>  <CAS> (1,760)
872-50-4

>  <URL> (1,760)
http://www.selleck.cn/products/methyl-2-pyrrolidone.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.3322    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,761)
5145

>  <Formula> (1,761)
C7H12O4

>  <MolWeight> (1,761)
160.16778

>  <Cat> (1,761)
S6283

>  <Name> (1,761)
3,3-Dimethylglutaric acid

>  <Synonyms> (1,761)
3,3-Dimethylpentanedioate

>  <Target> (1,761)
Others

>  <Form> (1,761)
free base

>  <CAS> (1,761)
4839-46-7

>  <URL> (1,761)
http://www.selleck.cn/products/3-3-dimethylglutaric-acid.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.6979    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
  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
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
5147

>  <Formula> (1,762)
C6H5NO3

>  <MolWeight> (1,762)
139.1088

>  <Cat> (1,762)
S6285

>  <Name> (1,762)
6-Hydroxynicotinic acid

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Others

>  <Form> (1,762)
free base

>  <CAS> (1,762)
5006-66-6

>  <URL> (1,762)
http://www.selleck.cn/products/6-hydroxynicotinic-acid.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,763)
5148

>  <Formula> (1,763)
C6H8O6

>  <MolWeight> (1,763)
176.12412

>  <Cat> (1,763)
S6286

>  <Name> (1,763)
Tricarballylic acid

>  <Synonyms> (1,763)
Carballylic acid; 1,2,3-Propanetricarboxylic acid; ¦Â-Carboxyglutaric acid; Propane-1,2,3-tricarboxyl

>  <Target> (1,763)
Others

>  <Form> (1,763)
free base

>  <CAS> (1,763)
99-14-9

>  <URL> (1,763)
http://www.selleck.cn/products/tricarballylic-acid.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,764)
5149

>  <Formula> (1,764)
C5H10O2

>  <MolWeight> (1,764)
102.1317

>  <Cat> (1,764)
S6287

>  <Name> (1,764)
3-Methylbutanoic acid

>  <Synonyms> (1,764)
isovaleric acid, Delphinic acid, 3-Methylbutyric acid, Isopentanoic acid, ¦Â-methylbutyric acid 

>  <Target> (1,764)
Others

>  <Form> (1,764)
free base

>  <CAS> (1,764)
503-74-2

>  <URL> (1,764)
http://www.selleck.cn/products/methylbutanoic-acid.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,765)
5151

>  <Formula> (1,765)
C4H6O5

>  <MolWeight> (1,765)
134.08744

>  <Cat> (1,765)
S6292

>  <Name> (1,765)
(S)-2-Hydroxysuccinic acid

>  <Synonyms> (1,765)
L-Malic acid

>  <Target> (1,765)
Others

>  <Form> (1,765)
free base

>  <CAS> (1,765)
97-67-6

>  <URL> (1,765)
http://www.selleck.cn/products/s-2-hydroxysuccinic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6144    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
5152

>  <Formula> (1,766)
C7H6O4

>  <MolWeight> (1,766)
154.12014

>  <Cat> (1,766)
S6293

>  <Name> (1,766)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (1,766)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (1,766)
Others

>  <Form> (1,766)
free base

>  <CAS> (1,766)
89-86-1

>  <URL> (1,766)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    0.0000    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
    3.6373    4.2000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
5153

>  <Formula> (1,767)
C9H12O3

>  <MolWeight> (1,767)
168.18978

>  <Cat> (1,767)
S6294

>  <Name> (1,767)
1,3,5-Trimethoxybenzene

>  <Synonyms> (1,767)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (1,767)
Others

>  <Form> (1,767)
free base

>  <CAS> (1,767)
621-23-8

>  <URL> (1,767)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,768)
5154

>  <Formula> (1,768)
C8H8O3

>  <MolWeight> (1,768)
152.14732

>  <Cat> (1,768)
S6295

>  <Name> (1,768)
2-Methoxybenzoic acid

>  <Synonyms> (1,768)
o-Anisic acid

>  <Target> (1,768)
Others

>  <Form> (1,768)
free base

>  <CAS> (1,768)
579-75-9

>  <URL> (1,768)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  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
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,769)
5156

>  <Formula> (1,769)
C8H8O3

>  <MolWeight> (1,769)
152.14732

>  <Cat> (1,769)
S6297

>  <Name> (1,769)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Others

>  <Form> (1,769)
free base

>  <CAS> (1,769)
499-76-3

>  <URL> (1,769)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2229    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,770)
5157

>  <Formula> (1,770)
C6H8O2

>  <MolWeight> (1,770)
112.12652

>  <Cat> (1,770)
S6298

>  <Name> (1,770)
2,5-Dimethyl-2,3-dihydrofuran-3-one

>  <Synonyms> (1,770)
N/A

>  <Target> (1,770)
Others

>  <Form> (1,770)
free base

>  <CAS> (1,770)
14400-67-0

>  <URL> (1,770)
http://www.selleck.cn/products/dimethyl-dihydrofuran-3-one.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4272    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    2.7130    0.0000 C   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
  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 10  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,771)
5158

>  <Formula> (1,771)
C8H14O2

>  <MolWeight> (1,771)
142.19556

>  <Cat> (1,771)
S6299

>  <Name> (1,771)
Methyl cyclohexanecarboxylate

>  <Synonyms> (1,771)
Hexahydrobenzoic acid methyl ester, Methyl hexahydrobenzoate

>  <Target> (1,771)
Others

>  <Form> (1,771)
free base

>  <CAS> (1,771)
4630-82-4

>  <URL> (1,771)
http://www.selleck.cn/products/methyl-cyclohexanecarboxylate.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  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
    3.5000    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
    5.6000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,772)
5159

>  <Formula> (1,772)
C6H4Cl2

>  <MolWeight> (1,772)
147.00196

>  <Cat> (1,772)
S6300

>  <Name> (1,772)
1,4-Dichlorobenzene

>  <Synonyms> (1,772)
p-Dichlorobenzene, para-dichlorobenzene

>  <Target> (1,772)
Others

>  <Form> (1,772)
free base

>  <CAS> (1,772)
106-46-7

>  <URL> (1,772)
http://www.selleck.cn/products/1-4-dichlorobenzene.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
5160

>  <Formula> (1,773)
C6H10O

>  <MolWeight> (1,773)
98.143

>  <Cat> (1,773)
S6303

>  <Name> (1,773)
trans-2-Hexenal

>  <Synonyms> (1,773)
leaf aldehyde

>  <Target> (1,773)
Others

>  <Form> (1,773)
free base

>  <CAS> (1,773)
6728-26-3

>  <URL> (1,773)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,774)
5162

>  <Formula> (1,774)
C4H8O3

>  <MolWeight> (1,774)
104.10452

>  <Cat> (1,774)
S6307

>  <Name> (1,774)
2-Methyllactic acid

>  <Synonyms> (1,774)
2-Hydroxyisobutyric acid, Acetonic acid

>  <Target> (1,774)
Others

>  <Form> (1,774)
free base

>  <CAS> (1,774)
594-61-6

>  <URL> (1,774)
http://www.selleck.cn/products/2-methyllactic-acid.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    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
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    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
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,775)
5163

>  <Formula> (1,775)
C8H10O

>  <MolWeight> (1,775)
122.1644

>  <Cat> (1,775)
S6308

>  <Name> (1,775)
4-Ethylphenol

>  <Synonyms> (1,775)
p-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (1,775)
Others

>  <Form> (1,775)
free base

>  <CAS> (1,775)
123-07-9

>  <URL> (1,775)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/08172013112D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.7977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,776)
5164

>  <Formula> (1,776)
C2H8ClN3

>  <MolWeight> (1,776)
109.55802

>  <Cat> (1,776)
S6309

>  <Name> (1,776)
Methylguanidine HCl

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
Others

>  <Form> (1,776)
hydrochloride

>  <CAS> (1,776)
21770-81-0

>  <URL> (1,776)
http://www.selleck.cn/products/methylguanidine-hcl.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,777)
5165

>  <Formula> (1,777)
C6H10N2O5

>  <MolWeight> (1,777)
190.154

>  <Cat> (1,777)
S6310

>  <Name> (1,777)
N-(2-Acetamido)-2-Iminodiacetic acid

>  <Synonyms> (1,777)
ADA buffer

>  <Target> (1,777)
Others

>  <Form> (1,777)
free base

>  <CAS> (1,777)
26239-55-4

>  <URL> (1,777)
http://www.selleck.cn/products/n-2-acetamido-2-iminodiacetic-acid.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4302    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.6805    0.0000 S   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
    4.8604    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
M  END
>  <Mol_ID> (1,778)
5166

>  <Formula> (1,778)
C2H6S3

>  <MolWeight> (1,778)
126.26404

>  <Cat> (1,778)
S6311

>  <Name> (1,778)
Dimethyl Trisulfide

>  <Synonyms> (1,778)
Methyl trisulfide; DMTS; 2,3,4-trithiapentane

>  <Target> (1,778)
Others

>  <Form> (1,778)
free base

>  <CAS> (1,778)
3658-80-8

>  <URL> (1,778)
http://www.selleck.cn/products/dimethyl-trisulfide.html

$$$$

csChFnd80/08172013112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,779)
5167

>  <Formula> (1,779)
C3H6O2S

>  <MolWeight> (1,779)
106.14354

>  <Cat> (1,779)
S6313

>  <Name> (1,779)
Thiolactic Acid

>  <Synonyms> (1,779)
2-Mercaptopropanoic acid

>  <Target> (1,779)
Others

>  <Form> (1,779)
free base

>  <CAS> (1,779)
79-42-5

>  <URL> (1,779)
http://www.selleck.cn/products/thiolactic-acid.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    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
  3  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  8  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
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,780)
5168

>  <Formula> (1,780)
C10H10O2S2

>  <MolWeight> (1,780)
226.3152

>  <Cat> (1,780)
S6314

>  <Name> (1,780)
Bis(2-methyl-3-furyl)disulphide

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
Others

>  <Form> (1,780)
free base

>  <CAS> (1,780)
28588-75-2

>  <URL> (1,780)
http://www.selleck.cn/products/bis-2-methyl-3-furyl-disulphide.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8043    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    2.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,781)
5170

>  <Formula> (1,781)
C7H7NO2

>  <MolWeight> (1,781)
137.13598

>  <Cat> (1,781)
S6317

>  <Name> (1,781)
2-Picolinic acid methyl ester

>  <Synonyms> (1,781)
Methyl picolinate, 2-Pyridinecarboxylic acid methyl ester, Methyl pyridine-2-carboxylate, 2-Carbometh

>  <Target> (1,781)
Others

>  <Form> (1,781)
free base

>  <CAS> (1,781)
2459-07-6

>  <URL> (1,781)
http://www.selleck.cn/products/2-picolinic-acid-methyl-ester.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,782)
5171

>  <Formula> (1,782)
C8H8O4

>  <MolWeight> (1,782)
168.14672

>  <Cat> (1,782)
S6319

>  <Name> (1,782)
5-Methoxysalicylic acid

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
Others

>  <Form> (1,782)
free base

>  <CAS> (1,782)
2612-02-4

>  <URL> (1,782)
http://www.selleck.cn/products/5-methoxysalicylic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.3208    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,783)
5172

>  <Formula> (1,783)
C6H4O5

>  <MolWeight> (1,783)
156.09296

>  <Cat> (1,783)
S6320

>  <Name> (1,783)
2,5-Furandicarboxylic acid

>  <Synonyms> (1,783)
Dehydromucic acid

>  <Target> (1,783)
Others

>  <Form> (1,783)
free base

>  <CAS> (1,783)
3238-40-2

>  <URL> (1,783)
http://www.selleck.cn/products/2-5-furandicarboxylic-acid.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  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
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
5173

>  <Formula> (1,784)
C9H10O2

>  <MolWeight> (1,784)
150.1745

>  <Cat> (1,784)
S6321

>  <Name> (1,784)
2-Phenylpropionic acid

>  <Synonyms> (1,784)
2-Phenylpropionate, Hydratropic acid, ¦Á-methyl-¦Á-toluic acid

>  <Target> (1,784)
Others

>  <Form> (1,784)
free base

>  <CAS> (1,784)
492-37-5

>  <URL> (1,784)
http://www.selleck.cn/products/phenylpropionic-acid.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    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  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
5174

>  <Formula> (1,785)
C9H10O4

>  <MolWeight> (1,785)
182.1733

>  <Cat> (1,785)
S6323

>  <Name> (1,785)
2,6-Dimethoxybenzoic acid

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
Others

>  <Form> (1,785)
free base

>  <CAS> (1,785)
1466-76-8

>  <URL> (1,785)
http://www.selleck.cn/products/2-6-dimethoxybenzoic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,786)
5176

>  <Formula> (1,786)
C9H10O3

>  <MolWeight> (1,786)
166.1739

>  <Cat> (1,786)
S6326

>  <Name> (1,786)
D-3-Phenyllactic acid

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Others

>  <Form> (1,786)
free base

>  <CAS> (1,786)
7326-19-4

>  <URL> (1,786)
http://www.selleck.cn/products/d-3-phenyllactic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,787)
5177

>  <Formula> (1,787)
C6H10O2

>  <MolWeight> (1,787)
114.1424

>  <Cat> (1,787)
S6327

>  <Name> (1,787)
trans-2-Methyl-2-pentenoic Acid

>  <Synonyms> (1,787)
(E)-2-Methyl-2-pentenoic Acid, strawberry acid

>  <Target> (1,787)
Others

>  <Form> (1,787)
free base

>  <CAS> (1,787)
16957-70-3

>  <URL> (1,787)
http://www.selleck.cn/products/trans-2-methyl-2-pentenoic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 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
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,788)
5178

>  <Formula> (1,788)
C6H12O

>  <MolWeight> (1,788)
100.15888

>  <Cat> (1,788)
S6328

>  <Name> (1,788)
2-Methylvaleraldehyde

>  <Synonyms> (1,788)
Methyl valeraldehyde

>  <Target> (1,788)
Others

>  <Form> (1,788)
free base

>  <CAS> (1,788)
123-15-9

>  <URL> (1,788)
http://www.selleck.cn/products/methylvaleraldehyde.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
M  END
>  <Mol_ID> (1,789)
5179

>  <Formula> (1,789)
C4H6O3

>  <MolWeight> (1,789)
102.08864

>  <Cat> (1,789)
S6329

>  <Name> (1,789)
2-Oxobutanoic acid

>  <Synonyms> (1,789)
2-Oxobutyrate, 2-ketobutyric acid, 2-oxobutyric acid, alpha-ketobutyric acid, ¦Á-ketobutyric acid

>  <Target> (1,789)
Others

>  <Form> (1,789)
free base

>  <CAS> (1,789)
600-18-0

>  <URL> (1,789)
http://www.selleck.cn/products/oxobutanoic-acid.html

$$$$

csChFnd80/08172013112D

 15 14  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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 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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,790)
5181

>  <Formula> (1,790)
C11H20O4

>  <MolWeight> (1,790)
216.2741

>  <Cat> (1,790)
S6333

>  <Name> (1,790)
Undecanedioic acid

>  <Synonyms> (1,790)
1,9-Nonanedicarboxylic acid; Undecanedionate

>  <Target> (1,790)
Others

>  <Form> (1,790)
free base

>  <CAS> (1,790)
1852-04-6

>  <URL> (1,790)
http://www.selleck.cn/products/undecanedioic-acid.html

$$$$

csChFnd80/08172013112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    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
    0.0005    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    4.2007    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  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,791)
5182

>  <Formula> (1,791)
C7H8O3

>  <MolWeight> (1,791)
140.13662

>  <Cat> (1,791)
S6335

>  <Name> (1,791)
2-Ethyl-3-hydroxy-4H-pyran-4-one

>  <Synonyms> (1,791)
2-Ethyl-3-hydroxy-4H-pyran-4-one, 2-Ethyl pyromeconic acid

>  <Target> (1,791)
Others

>  <Form> (1,791)
free base

>  <CAS> (1,791)
4940-11-8

>  <URL> (1,791)
http://www.selleck.cn/products/ethyl-maltol.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,792)
5183

>  <Formula> (1,792)
C9H10O4

>  <MolWeight> (1,792)
182.1733

>  <Cat> (1,792)
S6338

>  <Name> (1,792)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,792)
Dihydrocaffeic acid

>  <Target> (1,792)
Others

>  <Form> (1,792)
free base

>  <CAS> (1,792)
1078-61-1

>  <URL> (1,792)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,793)
5185

>  <Formula> (1,793)
C4H8O2S

>  <MolWeight> (1,793)
120.17012

>  <Cat> (1,793)
S6341

>  <Name> (1,793)
3-(Methylthio)propionic acid

>  <Synonyms> (1,793)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (1,793)
Others

>  <Form> (1,793)
free base

>  <CAS> (1,793)
646-01-5

>  <URL> (1,793)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/08172013112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
M  END
>  <Mol_ID> (1,794)
5188

>  <Formula> (1,794)
C14H26O4

>  <MolWeight> (1,794)
258.35384

>  <Cat> (1,794)
S6344

>  <Name> (1,794)
Tetradecanedioic acid

>  <Synonyms> (1,794)
Tetradecanedicarboxylate

>  <Target> (1,794)
Others

>  <Form> (1,794)
free base

>  <CAS> (1,794)
821-38-5

>  <URL> (1,794)
http://www.selleck.cn/products/tetradecanedioic-acid.html

$$$$

csChFnd80/08172013112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   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
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  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
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,795)
5193

>  <Formula> (1,795)
C8H16N4O3

>  <MolWeight> (1,795)
216.23764

>  <Cat> (1,795)
S6354

>  <Name> (1,795)
Ac-Arg-OH

>  <Synonyms> (1,795)
N-Acetyl-L-arginine

>  <Target> (1,795)
Others

>  <Form> (1,795)
free base

>  <CAS> (1,795)
155-84-0

>  <URL> (1,795)
http://www.selleck.cn/products/ac-arg-oh.html

$$$$

csChFnd80/08172013112D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    5.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0365    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8348    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    6.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6560    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    8.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1854    8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   12.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   11.6699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1263   11.7055    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,796)
5194

>  <Formula> (1,796)
C26H42NNaO5

>  <MolWeight> (1,796)
471.60515

>  <Cat> (1,796)
S6355

>  <Name> (1,796)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (1,796)
N/A

>  <Target> (1,796)
Others

>  <Form> (1,796)
sodium salt

>  <CAS> (1,796)
16564-43-5

>  <URL> (1,796)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,797)
5195

>  <Formula> (1,797)
C5H8O4

>  <MolWeight> (1,797)
132.11462

>  <Cat> (1,797)
S6356

>  <Name> (1,797)
2-Methylsuccinic acid

>  <Synonyms> (1,797)
Pyrotartaric acid; 2-methylbutanedioic acid; propane-1,2-dicarboxylic acid; Methylsuccinate

>  <Target> (1,797)
Others

>  <Form> (1,797)
free base

>  <CAS> (1,797)
498-21-5

>  <URL> (1,797)
http://www.selleck.cn/products/2-methylsuccinic-acid.html

$$$$

csChFnd80/08172013112D

  9  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
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    2.2904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
5196

>  <Formula> (1,798)
C5H16Cl2N2

>  <MolWeight> (1,798)
175.09994

>  <Cat> (1,798)
S6357

>  <Name> (1,798)
1,5-Diaminopentane dihydrochloride

>  <Synonyms> (1,798)
Cadaverine dihydrochloride

>  <Target> (1,798)
Others

>  <Form> (1,798)
dihydrochloride

>  <CAS> (1,798)
1476-39-7

>  <URL> (1,798)
http://www.selleck.cn/products/1-5-diaminopentane-dihydrochloride.html

$$$$

csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 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
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,799)
5200

>  <Formula> (1,799)
C25H27N3O5

>  <MolWeight> (1,799)
449.49898

>  <Cat> (1,799)
S8760

>  <Name> (1,799)
Iberdomide(CC220)

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Immunology & Inflamm

>  <Form> (1,799)
free base

>  <CAS> (1,799)
1323403-33-3

>  <URL> (1,799)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,800)
5202

>  <Formula> (1,800)
C14H21N5O2S

>  <MolWeight> (1,800)
323.41384

>  <Cat> (1,800)
S8765

>  <Name> (1,800)
PF-04965842

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
JAK

>  <Form> (1,800)
free base

>  <CAS> (1,800)
1622902-68-4

>  <URL> (1,800)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/08172013112D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
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 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,801)
5204

>  <Formula> (1,801)
C24H26FN7O3

>  <MolWeight> (1,801)
479.5067432

>  <Cat> (1,801)
S8780

>  <Name> (1,801)
AZD3229

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
c-Kit

>  <Form> (1,801)
free base

>  <CAS> (1,801)
2248003-60-1

>  <URL> (1,801)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/08172013112D

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 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 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 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
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (1,802)
5205

>  <Formula> (1,802)
C20H18F2N6O

>  <MolWeight> (1,802)
396.3933264

>  <Cat> (1,802)
S8787

>  <Name> (1,802)
GSK'547

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
TNF-alpha

>  <Form> (1,802)
free base

>  <CAS> (1,802)
2226735-55-1

>  <URL> (1,802)
http://www.selleck.cn/products/gsk547.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    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 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 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 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,803)
5206

>  <Formula> (1,803)
C18H11F3N2O

>  <MolWeight> (1,803)
328.2879496

>  <Cat> (1,803)
S8807

>  <Name> (1,803)
PFK158

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Autophagy

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1462249-75-7

>  <URL> (1,803)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/08172013112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2019    2.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4143    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    1.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,804)
5209

>  <Formula> (1,804)
C5H9NO2

>  <MolWeight> (1,804)
115.13046

>  <Cat> (1,804)
S6016

>  <Name> (1,804)
D-Proline

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
Others

>  <Form> (1,804)
free base

>  <CAS> (1,804)
344-25-2

>  <URL> (1,804)
http://www.selleck.cn/products/d-proline.html

$$$$

csChFnd80/08172013112D

  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> (1,805)
5210

>  <Formula> (1,805)
C5H7N3O

>  <MolWeight> (1,805)
125.12858

>  <Cat> (1,805)
S6021

>  <Name> (1,805)
5-Methylcytosine

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Others

>  <Form> (1,805)
free base

>  <CAS> (1,805)
554-01-8

>  <URL> (1,805)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2711    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,806)
5212

>  <Formula> (1,806)
C9H10INO3

>  <MolWeight> (1,806)
307.08507

>  <Cat> (1,806)
S6044

>  <Name> (1,806)
H-Tyr(3-I)-OH

>  <Synonyms> (1,806)
3-Iodo-L-tyrosine

>  <Target> (1,806)
Others

>  <Form> (1,806)
free base

>  <CAS> (1,806)
70-78-0

>  <URL> (1,806)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  1  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
    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    3.5000    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
  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  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
5213

>  <Formula> (1,807)
C8H16N2O3

>  <MolWeight> (1,807)
188.22424

>  <Cat> (1,807)
S6054

>  <Name> (1,807)
Glycyl-L-leucine

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Others

>  <Form> (1,807)
free base

>  <CAS> (1,807)
869-19-2

>  <URL> (1,807)
http://www.selleck.cn/products/glycyl-l-leucine.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,808)
5214

>  <Formula> (1,808)
C4H9NO2

>  <MolWeight> (1,808)
103.11976

>  <Cat> (1,808)
S6056

>  <Name> (1,808)
N-Methylsarcosine

>  <Synonyms> (1,808)
N,N-Dimethylglycine, (Dimethylamino)acetic acid

>  <Target> (1,808)
Others

>  <Form> (1,808)
free base

>  <CAS> (1,808)
1118-68-9

>  <URL> (1,808)
http://www.selleck.cn/products/n-methylsarcosine.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    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    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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  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  1  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
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
5215

>  <Formula> (1,809)
C9H11NO3

>  <MolWeight> (1,809)
181.18854

>  <Cat> (1,809)
S6061

>  <Name> (1,809)
DL-m-Tyrosine

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Others

>  <Form> (1,809)
free base

>  <CAS> (1,809)
775-06-4

>  <URL> (1,809)
http://www.selleck.cn/products/dl-m-tyrosine.html

$$$$

csChFnd80/08172013112D

 13 12  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
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  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> (1,810)
5217

>  <Formula> (1,810)
C8H16N2O3

>  <MolWeight> (1,810)
188.22424

>  <Cat> (1,810)
S6075

>  <Name> (1,810)
Nepsilon-Acetyl-L-lysine

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
Others

>  <Form> (1,810)
free base

>  <CAS> (1,810)
692-04-6

>  <URL> (1,810)
http://www.selleck.cn/products/nepsilon-acetyl-l-lysine.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,811)
5218

>  <Formula> (1,811)
C8H17NO2

>  <MolWeight> (1,811)
159.22608

>  <Cat> (1,811)
S6082

>  <Name> (1,811)
8-Aminooctanoic acid

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
Others

>  <Form> (1,811)
free base

>  <CAS> (1,811)
1002-57-9

>  <URL> (1,811)
http://www.selleck.cn/products/8-aminooctanoic-acid.html

$$$$

csChFnd80/08172013112D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
5219

>  <Formula> (1,812)
C12H19ClN4O7P2S

>  <MolWeight> (1,812)
460.767382

>  <Cat> (1,812)
S6102

>  <Name> (1,812)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (1,812)
cocarboxylase hydrochloride

>  <Target> (1,812)
Vitamin

>  <Form> (1,812)
hydrochloride

>  <CAS> (1,812)
154-87-0

>  <URL> (1,812)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/08172013112D

 14 14  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
    6.0622    2.1000    0.0000 N   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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
5221

>  <Formula> (1,813)
C9H10ClNO3

>  <MolWeight> (1,813)
215.6336

>  <Cat> (1,813)
S6106

>  <Name> (1,813)
3-Chloro-L-tyrosine

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
Others

>  <Form> (1,813)
free base

>  <CAS> (1,813)
7423-93-0

>  <URL> (1,813)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/08172013112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
  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  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
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,814)
5222

>  <Formula> (1,814)
C7H16N4O2

>  <MolWeight> (1,814)
188.22754

>  <Cat> (1,814)
S6109

>  <Name> (1,814)
H-HoArg-OH

>  <Synonyms> (1,814)
L-homoarginine

>  <Target> (1,814)
Hydroxylase

>  <Form> (1,814)
free base

>  <CAS> (1,814)
156-86-5

>  <URL> (1,814)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8624    3.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8624    2.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4918    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
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,815)
5223

>  <Formula> (1,815)
C7H14N2O3

>  <MolWeight> (1,815)
174.19766

>  <Cat> (1,815)
S6116

>  <Name> (1,815)
N-Acetylornithine

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
Others

>  <Form> (1,815)
free base

>  <CAS> (1,815)
6205-08-9

>  <URL> (1,815)
http://www.selleck.cn/products/n-acetylornithine.html

$$$$

csChFnd80/08172013112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   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
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
5224

>  <Formula> (1,816)
C7H14N2O3

>  <MolWeight> (1,816)
174.19766

>  <Cat> (1,816)
S6120

>  <Name> (1,816)
Glycyl-L-valine

>  <Synonyms> (1,816)
H-Gly-Val-OH, Glycylvaline

>  <Target> (1,816)
Others

>  <Form> (1,816)
free base

>  <CAS> (1,816)
1963-21-9

>  <URL> (1,816)
http://www.selleck.cn/products/glycyl-l-valine.html

$$$$

csChFnd80/08172013112D

 13 12  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
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  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> (1,817)
5225

>  <Formula> (1,817)
C7H15N3O3

>  <MolWeight> (1,817)
189.2123

>  <Cat> (1,817)
S6128

>  <Name> (1,817)
L-Homocitrulline

>  <Synonyms> (1,817)
N(6)-carbamoyl-L-lysine

>  <Target> (1,817)
Others

>  <Form> (1,817)
free base

>  <CAS> (1,817)
1190-49-4

>  <URL> (1,817)
http://www.selleck.cn/products/l-homocitrulline.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
M  END
>  <Mol_ID> (1,818)
5226

>  <Formula> (1,818)
C3H5NO4

>  <MolWeight> (1,818)
119.0761

>  <Cat> (1,818)
S6129

>  <Name> (1,818)
Aminomalonic acid

>  <Synonyms> (1,818)
Aminomalonate, Aminopropanedioic acid

>  <Target> (1,818)
Others

>  <Form> (1,818)
free base

>  <CAS> (1,818)
1068-84-4

>  <URL> (1,818)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2964    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    3.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,819)
5227

>  <Formula> (1,819)
C7H12N2O3

>  <MolWeight> (1,819)
172.18178

>  <Cat> (1,819)
S6133

>  <Name> (1,819)
H-Gly-Pro-OH

>  <Synonyms> (1,819)
Glycyl proline, Glycyl-L-proline

>  <Target> (1,819)
Others

>  <Form> (1,819)
free base

>  <CAS> (1,819)
704-15-4

>  <URL> (1,819)
http://www.selleck.cn/products/h-gly-pro-oh.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,820)
5228

>  <Formula> (1,820)
C4H9NO2

>  <MolWeight> (1,820)
103.11976

>  <Cat> (1,820)
S6134

>  <Name> (1,820)
3-Amino-2-methylpropanoic acid

>  <Synonyms> (1,820)
3-Amino-2-methylpropanoic acid, 3-Aminoisobutyrate, ¦Â-aminoisobutyric acid

>  <Target> (1,820)
Others

>  <Form> (1,820)
free base

>  <CAS> (1,820)
144-90-1

>  <URL> (1,820)
http://www.selleck.cn/products/3-aminoisobutyric-acid.html

$$$$

csChFnd80/08172013112D

 10  9  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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,821)
5229

>  <Formula> (1,821)
C5H11N3O2

>  <MolWeight> (1,821)
145.15974

>  <Cat> (1,821)
S6137

>  <Name> (1,821)
4-Guanidinobutanoic acid

>  <Synonyms> (1,821)
4-Guanidinobutanoate, gamma-Guanidinobutyric acid, gamma-Guanidinobutanoate

>  <Target> (1,821)
Others

>  <Form> (1,821)
free base

>  <CAS> (1,821)
463-00-3

>  <URL> (1,821)
http://www.selleck.cn/products/4-guanidinobutanoic-acid.html

$$$$

csChFnd80/08172013112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.5770    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9397    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    4.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    5.6251    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
  4  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 16 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
5230

>  <Formula> (1,822)
C10H16N4O3

>  <MolWeight> (1,822)
240.25904

>  <Cat> (1,822)
S6141

>  <Name> (1,822)
Anserine

>  <Synonyms> (1,822)
¦Â-alanyl-N-methylhistidine

>  <Target> (1,822)
Others

>  <Form> (1,822)
free base

>  <CAS> (1,822)
584-85-0

>  <URL> (1,822)
http://www.selleck.cn/products/anserine.html

$$$$

csChFnd80/08172013112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4129    2.1100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6313    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    3.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,823)
5231

>  <Formula> (1,823)
C6H13NO2

>  <MolWeight> (1,823)
131.17292

>  <Cat> (1,823)
S6142

>  <Name> (1,823)
3-Amino-4-methylpentanoic acid

>  <Synonyms> (1,823)
beta-Leucine, DL-Homovaline, DL-beta-leucine, beta-Aminoisocaproic acid

>  <Target> (1,823)
Others

>  <Form> (1,823)
free base

>  <CAS> (1,823)
5699-54-7

>  <URL> (1,823)
http://www.selleck.cn/products/3-amino-4-methylpentanoic-acid.html

$$$$

csChFnd80/08172013112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,824)
5232

>  <Formula> (1,824)
C9H18N2O3

>  <MolWeight> (1,824)
202.25082

>  <Cat> (1,824)
S6153

>  <Name> (1,824)
L-Leucyl-L-alanine Hydrate

>  <Synonyms> (1,824)
H-Leu-Ala-OH

>  <Target> (1,824)
Others

>  <Form> (1,824)
Hydrate

>  <CAS> (1,824)
7298-84-2

>  <URL> (1,824)
http://www.selleck.cn/products/l-leucyl-l-alanine-hydrate.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4016    1.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6077    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    3.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
5235

>  <Formula> (1,825)
C4H9NO2

>  <MolWeight> (1,825)
103.11976

>  <Cat> (1,825)
S6203

>  <Name> (1,825)
H-Abu-OH

>  <Synonyms> (1,825)
2-Aminobutyric acid, 2-Aminobutanoic acid, homoalanine, ¦Á-Aminobutanoic acid, Ethylglycine

>  <Target> (1,825)
Others

>  <Form> (1,825)
free base

>  <CAS> (1,825)
1492-24-6

>  <URL> (1,825)
http://www.selleck.cn/products/h-abu-oh.html

$$$$

csChFnd80/08172013112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,826)
5236

>  <Formula> (1,826)
C5H7KO4

>  <MolWeight> (1,826)
170.20498

>  <Cat> (1,826)
S6222

>  <Name> (1,826)
Ethyl potassium malonate

>  <Synonyms> (1,826)
Potassium 3-ethoxy-3-oxopropanoate, Malonic Acid Monoethyl Ester Potassium Salt

>  <Target> (1,826)
Others

>  <Form> (1,826)
free base

>  <CAS> (1,826)
6148-64-7

>  <URL> (1,826)
http://www.selleck.cn/products/ethyl-potassium-malonate.html

$$$$

csChFnd80/08172013112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4302    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    4.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,827)
5238

>  <Formula> (1,827)
C6H7N3O2

>  <MolWeight> (1,827)
153.13868

>  <Cat> (1,827)
S6230

>  <Name> (1,827)
Methyl 3-aminopyrazine-2-carboxylate

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Others

>  <Form> (1,827)
free base

>  <CAS> (1,827)
16298-03-6

>  <URL> (1,827)
http://www.selleck.cn/products/methyl-3-aminopyrazine-2-carboxylate.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,828)
5240

>  <Formula> (1,828)
C4H9NO2

>  <MolWeight> (1,828)
103.11976

>  <Cat> (1,828)
S6270

>  <Name> (1,828)
2-Aminoisobutyric acid

>  <Synonyms> (1,828)
NSC-16590, 2-Methylalanine, H-Aib-OH 

>  <Target> (1,828)
Others

>  <Form> (1,828)
free base

>  <CAS> (1,828)
62-57-7

>  <URL> (1,828)
http://www.selleck.cn/products/nsc-16590.html

$$$$

csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,829)
5241

>  <Formula> (1,829)
C6H13NO4

>  <MolWeight> (1,829)
163.17172

>  <Cat> (1,829)
S6276

>  <Name> (1,829)
Bicine

>  <Synonyms> (1,829)
N,N-Bis(2-hydroxyethyl)glycine; Diethylolglycine; Diethanol glycine; Dihydroxyethylglycine

>  <Target> (1,829)
Others

>  <Form> (1,829)
free base

>  <CAS> (1,829)
150-25-4

>  <URL> (1,829)
http://www.selleck.cn/products/bicine.html

$$$$

csChFnd80/08172013112D

 23 19  0  0  0  0  0  0  0  0999 V2000
   10.2673    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4798    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8425    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2052    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1171    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047    2.6124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9927    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6927    3.3124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8195    2.6791    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8860    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8854    3.3652    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
5242

>  <Formula> (1,830)
C6H11Na3O12P2

>  <MolWeight> (1,830)
406.061172

>  <Cat> (1,830)
S6290

>  <Name> (1,830)
D-Fructose-1,6-diphosphate trisodium salt octahydrate

>  <Synonyms> (1,830)
FBP trisodium salt octahydrate

>  <Target> (1,830)
Others

>  <Form> (1,830)
trisodium salt octahydrate

>  <CAS> (1,830)
38099-82-0

>  <URL> (1,830)
http://www.selleck.cn/products/d-fructose-1-6-diphosphate-trisodium-salt-octahydrate.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4221    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4362    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    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
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
5243

>  <Formula> (1,831)
C6H11NO2

>  <MolWeight> (1,831)
129.15704

>  <Cat> (1,831)
S6302

>  <Name> (1,831)
L(-)-Pipecolinic acid

>  <Synonyms> (1,831)
L-Homoproline

>  <Target> (1,831)
Others

>  <Form> (1,831)
free base

>  <CAS> (1,831)
3105-95-1

>  <URL> (1,831)
http://www.selleck.cn/products/l-pipecolinic-acid.html

$$$$

csChFnd80/08172013112D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.5473    3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    4.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    1.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    3.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2372    5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    5.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1378    4.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    2.4370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2744    3.7754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8496    2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6277    1.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9505    3.6054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    2.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    4.9551    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3002    3.9775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5733    3.9488    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4574    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  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  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 15 18  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
5244

>  <Formula> (1,832)
C10H12N5Na2O8P

>  <MolWeight> (1,832)
407.184281

>  <Cat> (1,832)
S6306

>  <Name> (1,832)
Guanosine 5'-monophosphate disodium salt

>  <Synonyms> (1,832)
5'-Guanylic acid disodium salt, guanylic acid disodium salt, guanosine monophosphate disodium salt

>  <Target> (1,832)
Others

>  <Form> (1,832)
disodium salt

>  <CAS> (1,832)
5550-12-9

>  <URL> (1,832)
http://www.selleck.cn/products/guanosine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,833)
5247

>  <Formula> (1,833)
C6H11NO2

>  <MolWeight> (1,833)
129.15704

>  <Cat> (1,833)
S6322

>  <Name> (1,833)
Pipecolic acid

>  <Synonyms> (1,833)
piperidine-2-carboxylic acid

>  <Target> (1,833)
Immunology & Inflamm

>  <Form> (1,833)
free base

>  <CAS> (1,833)
535-75-1

>  <URL> (1,833)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/08172013112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.3235    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.5940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6278    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8048    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326    2.2579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8554    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3303    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    4.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0711    4.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7397    6.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    7.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    6.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.6473    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.1603    4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    2.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    6.0423    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    6.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    7.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1613    0.0000 O   0  0  0  0  0  0  0  0  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  6  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  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 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
 25 28  1  0  0  0  0
  2 22  1  0  0  0  0
A    1
?xNa?
M  END
>  <Mol_ID> (1,834)
5248

>  <Formula> (1,834)
C10H15N5O10P2R

>  <MolWeight> (1,834)
427.201122

>  <Cat> (1,834)
S6325

>  <Name> (1,834)
Adenosine 5¡ä-diphosphate sodium salt

>  <Synonyms> (1,834)
Adenosine diphosphate sodium salt, ADP sodium salt, Adenosine 5¡ä-pyrophosphate sodium salt, adenosin

>  <Target> (1,834)
Others

>  <Form> (1,834)
sodium salt

>  <CAS> (1,834)
20398-34-9

>  <URL> (1,834)
http://www.selleck.cn/products/adenosine-5-diphosphate-sodium-salt.html

$$$$

csChFnd80/08172013112D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
5249

>  <Formula> (1,835)
C4H9NO2

>  <MolWeight> (1,835)
103.11976

>  <Cat> (1,835)
S6330

>  <Name> (1,835)
D(-)-2-Aminobutyric acid

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Others

>  <Form> (1,835)
free base

>  <CAS> (1,835)
2623-91-8

>  <URL> (1,835)
http://www.selleck.cn/products/d-2-aminobutyric-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,836)
5250

>  <Formula> (1,836)
C5H11NO2

>  <MolWeight> (1,836)
117.14634

>  <Cat> (1,836)
S6334

>  <Name> (1,836)
DL-Norvaline

>  <Synonyms> (1,836)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (1,836)
Others

>  <Form> (1,836)
free base

>  <CAS> (1,836)
760-78-1

>  <URL> (1,836)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/08172013112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
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  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
5251

>  <Formula> (1,837)
C21H19ClNO4+

>  <MolWeight> (1,837)
384.83286

>  <Cat> (1,837)
S1292

>  <Name> (1,837)
Chelerythrine Chloride

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
PKC

>  <Form> (1,837)
Chloride

>  <CAS> (1,837)
3895-92-9

>  <URL> (1,837)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/08172013112D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
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  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,838)
5253

>  <Formula> (1,838)
C16H24N2O4

>  <MolWeight> (1,838)
308.37276

>  <Cat> (1,838)
S1591

>  <Name> (1,838)
Bestatin

>  <Synonyms> (1,838)
Ubenimex

>  <Target> (1,838)
Immunology & Inflamm

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
58970-76-6

>  <URL> (1,838)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/08172013112D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,839)
5259

>  <Formula> (1,839)
C18H21F2N7O

>  <MolWeight> (1,839)
389.4024464

>  <Cat> (1,839)
S8804

>  <Name> (1,839)
PF-06700841

>  <Synonyms> (1,839)
PF-841

>  <Target> (1,839)
JAK

>  <Form> (1,839)
Free Base

>  <CAS> (1,839)
1883299-62-4

>  <URL> (1,839)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/08172013112D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,840)
5261

>  <Formula> (1,840)
C22H21F4N3O4

>  <MolWeight> (1,840)
467.4134528

>  <Cat> (1,840)
S8821

>  <Name> (1,840)
GSK3179106

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
c-RET

>  <Form> (1,840)
Free Base

>  <CAS> (1,840)
1627856-64-7

>  <URL> (1,840)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/08172013112D

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M  END
>  <Mol_ID> (1,841)
5262

>  <Formula> (1,841)
C14H12F6N2O

>  <MolWeight> (1,841)
338.2482992

>  <Cat> (1,841)
S8822

>  <Name> (1,841)
LGD-4033(VK-5211)

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
Androgen Receptor

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
1165910-22-4

>  <URL> (1,841)
http://www.selleck.cn/products/lgd-4033-vk-5211.html

$$$$

csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
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  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
5264

>  <Formula> (1,842)
C15H19Br2ClN4

>  <MolWeight> (1,842)
450.59916

>  <Cat> (1,842)
S8840

>  <Name> (1,842)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (1,842)
N/A

>  <Target> (1,842)
CDK

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
1609522-33-9

>  <URL> (1,842)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/08172013112D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  4  5  1  6  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,843)
5266

>  <Formula> (1,843)
C19H22O5

>  <MolWeight> (1,843)
330.37498

>  <Cat> (1,843)
S9333

>  <Name> (1,843)
Gibberellin A7

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
Others

>  <Form> (1,843)
Free Base

>  <CAS> (1,843)
510-75-8

>  <URL> (1,843)
http://www.selleck.cn/products/gibberellin-a7.html

$$$$

csChFnd80/08172013112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,844)
5269

>  <Formula> (1,844)
C9H8O3

>  <MolWeight> (1,844)
164.15802

>  <Cat> (1,844)
S9564

>  <Name> (1,844)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Anti-infection

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
7400-08-0

>  <URL> (1,844)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,845)
5272

>  <Formula> (1,845)
C15H8O6

>  <MolWeight> (1,845)
284.22042

>  <Cat> (1,845)
S2400

>  <Name> (1,845)
Rheic Acid

>  <Synonyms> (1,845)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,845)
Immunology & Inflamm

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
478-43-3

>  <URL> (1,845)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/08172013112D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,846)
5276

>  <Formula> (1,846)
C23H21N5O3

>  <MolWeight> (1,846)
415.44454

>  <Cat> (1,846)
S2780

>  <Name> (1,846)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
Epigenetic Reader Do

>  <Form> (1,846)
Free Base

>  <CAS> (1,846)
1300031-49-5

>  <URL> (1,846)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

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csChFnd80/08172013112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,847)
5277

>  <Formula> (1,847)
C24H29N3O2

>  <MolWeight> (1,847)
391.50596

>  <Cat> (1,847)
S2799

>  <Name> (1,847)
Daporinad (FK866, APO866)

>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
Transferase

>  <Form> (1,847)
Free Base

>  <CAS> (1,847)
658084-64-1

>  <URL> (1,847)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/08172013112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,848)
5294

>  <Formula> (1,848)
C21H22N2O7

>  <MolWeight> (1,848)
414.40858

>  <Cat> (1,848)
S5859

>  <Name> (1,848)
Sancycline

>  <Synonyms> (1,848)
Bonomycin, Norcycline, GS 2147

>  <Target> (1,848)
Anti-infection

>  <Form> (1,848)
Free Base

>  <CAS> (1,848)
808-26-4

>  <URL> (1,848)
http://www.selleck.cn/products/sancycline.html

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csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
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 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
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 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
5296

>  <Formula> (1,849)
C18H21N3O2S

>  <MolWeight> (1,849)
343.44324

>  <Cat> (1,849)
S5885

>  <Name> (1,849)
Rabeprazole Related Compound E

>  <Synonyms> (1,849)
Rabeprazole thioether

>  <Target> (1,849)
Others

>  <Form> (1,849)
Free Base

>  <CAS> (1,849)
117977-21-6

>  <URL> (1,849)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/08172013112D

 22 21  0  0  0  0  0  0  0  0999 V2000
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C13H22N2O6S

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334.38858

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S5886

>  <Name> (1,850)
Hodostin

>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
AChR

>  <Form> (1,850)
Free Base

>  <CAS> (1,850)
51-60-5

>  <URL> (1,850)
http://www.selleck.cn/products/hodostin.html

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csChFnd80/08172013112D

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5299

>  <Formula> (1,851)
C16H20N4O2

>  <MolWeight> (1,851)
300.3556

>  <Cat> (1,851)
S5932

>  <Name> (1,851)
BIA 10-2474

>  <Synonyms> (1,851)
N/A

>  <Target> (1,851)
FAAH

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
1233855-46-3

>  <URL> (1,851)
http://www.selleck.cn/products/bia-10-2474.html

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csChFnd80/08172013112D

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5306

>  <Formula> (1,852)
C17H19N3

>  <MolWeight> (1,852)
265.35286

>  <Cat> (1,852)
S5946

>  <Name> (1,852)
Argireline

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
Others

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
91-75-8

>  <URL> (1,852)
http://www.selleck.cn/products/argireline.html

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csChFnd80/08172013112D

 10  8  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,853)
5310

>  <Formula> (1,853)
C8H20ClN

>  <MolWeight> (1,853)
165.7041

>  <Cat> (1,853)
S6401

>  <Name> (1,853)
(1,5-dimethylhexyl)ammonium chloride

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Vaporpac hydrochloride, 2-Isooctylamine hydrochloride

>  <Target> (1,853)
Others

>  <Form> (1,853)
chloride

>  <CAS> (1,853)
5984-59-8

>  <URL> (1,853)
http://www.selleck.cn/products/1-5-dimethylhexyl-ammonium-chloride.html

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csChFnd80/08172013112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,854)
5321

>  <Formula> (1,854)
C23H26N6O2

>  <MolWeight> (1,854)
418.49154

>  <Cat> (1,854)
S6414

>  <Name> (1,854)
Apilimod

>  <Synonyms> (1,854)
STA-5326

>  <Target> (1,854)
PI3K

>  <Form> (1,854)
Free Base

>  <CAS> (1,854)
541550-19-0

>  <URL> (1,854)
http://www.selleck.cn/products/apilimod.html

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5324

>  <Formula> (1,855)
C21H20N4O

>  <MolWeight> (1,855)
344.4097

>  <Cat> (1,855)
S6417

>  <Name> (1,855)
GK921

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N/A

>  <Target> (1,855)
Glutaminase

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Free Base

>  <CAS> (1,855)
1025015-40-0

>  <URL> (1,855)
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M  END
>  <Mol_ID> (1,861)
5334

>  <Formula> (1,861)
C24H29N3O3S

>  <MolWeight> (1,861)
439.57036

>  <Cat> (1,861)
S6427

>  <Name> (1,861)
AZ876

>  <Form> (1,861)
Free Base

>  <CAS> (1,861)
898800-26-5

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
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5335

>  <Formula> (1,862)
C10H12O3

>  <MolWeight> (1,862)
180.20048

>  <Cat> (1,862)
S6429

>  <Name> (1,862)
Coniferyl?alcohol

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Others

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
458-35-5

>  <URL> (1,862)
http://www.selleck.cn/products/coniferyl-alcohol.html

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csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,863)
5337

>  <Formula> (1,863)
C13H18O

>  <MolWeight> (1,863)
190.28142

>  <Cat> (1,863)
S6431

>  <Name> (1,863)
Damascenone

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Others

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
23696-85-7

>  <URL> (1,863)
http://www.selleck.cn/products/damascenone.html

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csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
5341

>  <Formula> (1,864)
C4H8MgN2O4

>  <MolWeight> (1,864)
172.42232

>  <Cat> (1,864)
S6436

>  <Name> (1,864)
magnesium 2-aminoacetate

>  <Synonyms> (1,864)
Magnesium glycinate

>  <Target> (1,864)
Others

>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
14783-68-7

>  <URL> (1,864)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    3.6289    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
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  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,865)
5342

>  <Formula> (1,865)
C17H19N3O2S

>  <MolWeight> (1,865)
329.41666

>  <Cat> (1,865)
S6438

>  <Name> (1,865)
Ufiprazole

>  <Synonyms> (1,865)
Omeprazole sulfide

>  <Target> (1,865)
Others

>  <Form> (1,865)
Free Base

>  <CAS> (1,865)
73590-85-9

>  <URL> (1,865)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/08172013112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
5353

>  <Formula> (1,866)
C17H18F2N2O

>  <MolWeight> (1,866)
304.3344264

>  <Cat> (1,866)
S2132

>  <Name> (1,866)
SR4370

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
HDAC

>  <Form> (1,866)
Free Base

>  <CAS> (1,866)
1816294-67-3

>  <URL> (1,866)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/08172013112D

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    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
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>  <Mol_ID> (1,867)
5354

>  <Formula> (1,867)
C13H9BrClNO2

>  <MolWeight> (1,867)
326.57306

>  <Cat> (1,867)
S6451

>  <Name> (1,867)
Salifungin

>  <Synonyms> (1,867)
Multifungin, Bromosalicylchloranilide

>  <Target> (1,867)
Anti-infection

>  <Form> (1,867)
Free Base

>  <CAS> (1,867)
3679-64-9

>  <URL> (1,867)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,868)
5365

>  <Formula> (1,868)
C16H15NO3

>  <MolWeight> (1,868)
269.2952

>  <Cat> (1,868)
S6464

>  <Name> (1,868)
Ftaxilide

>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
Anti-infection

>  <Form> (1,868)
Free Base

>  <CAS> (1,868)
19368-18-4

>  <URL> (1,868)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/08172013112D

 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
    7.2762    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2232    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7006    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130    8.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  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> (1,869)
5371

>  <Formula> (1,869)
C20H24N2OS

>  <MolWeight> (1,869)
340.48236

>  <Cat> (1,869)
S6471

>  <Name> (1,869)
Lucanthone

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Autophagy

>  <Form> (1,869)
Free Base

>  <CAS> (1,869)
479-50-5

>  <URL> (1,869)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,870)
5377

>  <Formula> (1,870)
C9H10O4

>  <MolWeight> (1,870)
182.1733

>  <Cat> (1,870)
S6479

>  <Name> (1,870)
Isohomovanillic acid

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
Others

>  <Form> (1,870)
Free Base

>  <CAS> (1,870)
1131-94-8

>  <URL> (1,870)
http://www.selleck.cn/products/isohomovanillic-acid.html

$$$$

csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2887    2.8268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0858    2.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2721    4.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6300    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.8102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1026    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.6615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0581    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    6.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6526    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    6.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    0.7094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7260    5.6093    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
   13.6905    4.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    6.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    3.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6356    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 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  1  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,871)
5379

>  <Formula> (1,871)
C24H38O3

>  <MolWeight> (1,871)
374.55672

>  <Cat> (1,871)
S6481

>  <Name> (1,871)
3beta-hydroxy-delta5-cholenic acid

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
Others

>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
5255-17-4

>  <URL> (1,871)
http://www.selleck.cn/products/3beta-hydroxy-delta5-cholenic-acid.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 P   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
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   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    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
5381

>  <Formula> (1,872)
C2H8NO4P

>  <MolWeight> (1,872)
141.062981

>  <Cat> (1,872)
S6483

>  <Name> (1,872)
O-Phosphoethanolamine

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
Others

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
1071-23-4

>  <URL> (1,872)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

csChFnd80/08172013112D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    3.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (1,873)
5382

>  <Formula> (1,873)
C23H18N6O2

>  <MolWeight> (1,873)
410.42802

>  <Cat> (1,873)
S7137

>  <Name> (1,873)
GLPG0634 analogue

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
JAK

>  <Form> (1,873)
Free Base

>  <CAS> (1,873)
1206101-20-3

>  <URL> (1,873)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5035   10.4694    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,874)
5386

>  <Formula> (1,874)
C19H18N4O3

>  <MolWeight> (1,874)
350.37122

>  <Cat> (1,874)
S8684

>  <Name> (1,874)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
JAK

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
1443235-95-7

>  <URL> (1,874)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,875)
5387

>  <Formula> (1,875)
C23H20FN7O

>  <MolWeight> (1,875)
429.4496032

>  <Cat> (1,875)
S8693

>  <Name> (1,875)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
PI3K

>  <Form> (1,875)
Free Base

>  <CAS> (1,875)
2088525-31-7

>  <URL> (1,875)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/08172013112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
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 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 10  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,876)
5389

>  <Formula> (1,876)
C26H22N4O3

>  <MolWeight> (1,876)
438.47788

>  <Cat> (1,876)
S8739

>  <Name> (1,876)
PLX51107

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Epigenetic Reader Do

>  <Form> (1,876)
Free Base

>  <CAS> (1,876)
1627929-55-8

>  <URL> (1,876)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/08172013112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 25 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,877)
5390

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724440-27-1

>  <URL> (1,877)
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>  <Formula> (1,878)
C19H16N4O3

>  <MolWeight> (1,878)
348.35534

>  <Cat> (1,878)
S8753

>  <Name> (1,878)
INCB054329£¨INCB-054329,INCB-54329£©

>  <Synonyms> (1,878)
N/A

>  <Target> (1,878)
Epigenetic Reader Do

>  <Form> (1,878)
Free Base

>  <CAS> (1,878)
1628607-64-6

>  <URL> (1,878)
http://www.selleck.cn/products/incb054329.html

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>  <Mol_ID> (1,879)
5392

>  <Formula> (1,879)
C19H28Cl2N4O2

>  <MolWeight> (1,879)
415.35722

>  <Cat> (1,879)
S8769

>  <Name> (1,879)
Tinostamustine(EDO-S101)

>  <Synonyms> (1,879)
N/A

>  <Target> (1,879)
HDAC

>  <Form> (1,879)
Free Base

>  <CAS> (1,879)
1236199-60-2

>  <URL> (1,879)
http://www.selleck.cn/products/tinostamustine.html

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5394

>  <Formula> (1,880)
C27H29N5O3

>  <MolWeight> (1,880)
471.55086

>  <Cat> (1,880)
S8791

>  <Name> (1,880)
Zanubrutinib (BGB-3111)

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
BTK

>  <Form> (1,880)
Free Base

>  <CAS> (1,880)
1691249-45-2

>  <URL> (1,880)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

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5395

>  <Formula> (1,881)
C25H37N5O2S

>  <MolWeight> (1,881)
471.65858

>  <Cat> (1,881)
S8792

>  <Name> (1,881)
UAMC-3203

>  <Synonyms> (1,881)
N/A

>  <Target> (1,881)
Ferroptosis

>  <Form> (1,881)
Free Base

>  <CAS> (1,881)
2271358-64-4

>  <URL> (1,881)
http://www.selleck.cn/products/uamc-3203.html

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csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,882)
5396

>  <Formula> (1,882)
C22H16F4N4OS

>  <MolWeight> (1,882)
460.4472528

>  <Cat> (1,882)
S8793

>  <Name> (1,882)
ULK-101

>  <Synonyms> (1,882)
N/A

>  <Target> (1,882)
Autophagy

>  <Form> (1,882)
Free Base

>  <CAS> (1,882)
no cas

>  <URL> (1,882)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/08172013112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,883)
5397

>  <Formula> (1,883)
C27H23FN4O4

>  <MolWeight> (1,883)
486.4943232

>  <Cat> (1,883)
S8795

>  <Name> (1,883)
FDL169

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
CFTR

>  <Form> (1,883)
Free Base

>  <CAS> (1,883)
1628416-28-3

>  <URL> (1,883)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.5947    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,884)
6649

>  <Formula> (1,884)
C18H12ClF3N4O4

>  <MolWeight> (1,884)
440.7604896

>  <Cat> (1,884)
S1553

>  <Name> (1,884)
ABT-492(Delafloxacin, RX-3341, WQ-3034)

>  <Synonyms> (1,884)
WQ-3034, ABT492

>  <Target> (1,884)
Others

>  <Form> (1,884)
free base

>  <CAS> (1,884)
189279-58-1, 339591-82-1 (sodium salt)

>  <URL> (1,884)
http://www.selleck.cn/products/ABT-492.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  3 15  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,885)
6650

>  <Formula> (1,885)
C14H14ClFN8

>  <MolWeight> (1,885)
348.7659632

>  <Cat> (1,885)
S2162

>  <Name> (1,885)
AZD1480

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
JAK

>  <Form> (1,885)
free base

>  <CAS> (1,885)
935666-88-9

>  <URL> (1,885)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    3.7618    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    4.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,886)
6661

>  <Formula> (1,886)
C12H12O2

>  <MolWeight> (1,886)
188.22248

>  <Cat> (1,886)
S6493

>  <Name> (1,886)
n-Butylidenephthalide

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
Others

>  <Form> (1,886)
free base

>  <CAS> (1,886)
551-08-6

>  <URL> (1,886)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,887)
6662

>  <Formula> (1,887)
C9H5ClN4

>  <MolWeight> (1,887)
204.6158

>  <Cat> (1,887)
S6494

>  <Name> (1,887)
CCCP

>  <Synonyms> (1,887)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (1,887)
Others

>  <Form> (1,887)
free base

>  <CAS> (1,887)
555-60-2

>  <URL> (1,887)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/08172013112D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,888)
6663

>  <Formula> (1,888)
C8H7BrO3

>  <MolWeight> (1,888)
231.04338

>  <Cat> (1,888)
S6495

>  <Name> (1,888)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Others

>  <Form> (1,888)
free base

>  <CAS> (1,888)
20035-41-0

>  <URL> (1,888)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/08172013112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10  1  2  0  0  0  0
 11  1  1  0  0  0  0
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 13 14  1  6  0  0  0
 13 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
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 21 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,889)
6664

>  <Formula> (1,889)
C24H38N2O4

>  <MolWeight> (1,889)
418.56952

>  <Cat> (1,889)
S6496

>  <Name> (1,889)
Genz-123346 free base

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Others

>  <Form> (1,889)
free base

>  <CAS> (1,889)
491833-30-8

>  <URL> (1,889)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
6665

>  <Formula> (1,890)
C13H13NO3S

>  <MolWeight> (1,890)
263.31222

>  <Cat> (1,890)
S6497

>  <Name> (1,890)
SMI-16a

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
Pim

>  <Form> (1,890)
free base

>  <CAS> (1,890)
587852-28-6

>  <URL> (1,890)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/08172013112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  2 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,891)
6666

>  <Formula> (1,891)
C19H14F3N3O3

>  <MolWeight> (1,891)
389.3279696

>  <Cat> (1,891)
S6498

>  <Name> (1,891)
T56-LIMKi

>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Others

>  <Form> (1,891)
free base

>  <CAS> (1,891)
924473-59-6

>  <URL> (1,891)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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Serine/threonin kina

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1811510-56-1

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http://www.selleck.cn/products/pf-6260933.html

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Src

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free base

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518058-84-9

>  <URL> (1,893)
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free base

>  <CAS> (1,894)
362003-83-6

>  <URL> (1,894)
http://www.selleck.cn/products/nvp-231.html

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free base

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271576-80-8

>  <URL> (1,895)
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  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 32  2  0  0  0  0
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 14 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,896)
6671

>  <Formula> (1,896)
C22H19ClN2O6S

>  <MolWeight> (1,896)
474.91406

>  <Cat> (1,896)
S6503

>  <Name> (1,896)
LX2343

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
BACE

>  <Form> (1,896)
free base

>  <CAS> (1,896)
333745-53-2

>  <URL> (1,896)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/08172013112D

 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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  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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 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
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 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,897)
6673

>  <Formula> (1,897)
C16H15N3O2

>  <MolWeight> (1,897)
281.3092

>  <Cat> (1,897)
S6506

>  <Name> (1,897)
Compound 401

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
DNA-PK

>  <Form> (1,897)
free base

>  <CAS> (1,897)
168425-64-7

>  <URL> (1,897)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/08172013112D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 11 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
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 21 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
 26 29  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,898)
6675

>  <Formula> (1,898)
C24H26N4O3S

>  <MolWeight> (1,898)
450.55324

>  <Cat> (1,898)
S6508

>  <Name> (1,898)
Mitapivat

>  <Synonyms> (1,898)
AG-348

>  <Target> (1,898)
PKM

>  <Form> (1,898)
free base

>  <CAS> (1,898)
1260075-17-9

>  <URL> (1,898)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/08172013112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7185    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0782    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9309    4.1994    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
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  4  7  2  0  0  0  0
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  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 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> (1,899)
6676

>  <Formula> (1,899)
C16H12N2O3

>  <MolWeight> (1,899)
280.27808

>  <Cat> (1,899)
S6509

>  <Name> (1,899)
AG 494

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
EGFR

>  <Form> (1,899)
free base

>  <CAS> (1,899)
133550-35-3

>  <URL> (1,899)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/08172013112D

 22 22  0  0  0  0  0  0  0  0999 V2000
   10.0012    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0012    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    4.1906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134    5.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6052    4.1906    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
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  5 11  2  0  0  0  0
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  6 13  1  0  0  0  0
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  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
6677

>  <Formula> (1,900)
C14H19Cl2N3O2S

>  <MolWeight> (1,900)
364.29056

>  <Cat> (1,900)
S6510

>  <Name> (1,900)
Iso-H7 dihydrochloride

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
Phosphorylase

>  <Form> (1,900)
dihydrochloride

>  <CAS> (1,900)
140663-38-3

>  <URL> (1,900)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/08172013112D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    6.9224    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 10  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
  4  8  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
 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
M  END
>  <Mol_ID> (1,901)
6678

>  <Formula> (1,901)
C13H19NO2

>  <MolWeight> (1,901)
221.29546

>  <Cat> (1,901)
S6511

>  <Name> (1,901)
RIPA-56

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
TNF-alpha

>  <Form> (1,901)
free base

>  <CAS> (1,901)
1956370-21-0

>  <URL> (1,901)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/08172013112D

 21 21  0  0  0  0  0  0  0  0999 V2000
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293.35812

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S6512

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MHP

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
S1P Receptor

>  <Form> (1,902)
free base

>  <CAS> (1,902)
1104874-94-3

>  <URL> (1,902)
http://www.selleck.cn/products/defensamide.html

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csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
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S6518

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ADT-OH

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Others

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free base

>  <CAS> (1,903)
18274-81-2

>  <URL> (1,903)
http://www.selleck.cn/products/desmethylanethol-trithione.html

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csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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6683

>  <Formula> (1,904)
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>  <MolWeight> (1,904)
312.2984232

>  <Cat> (1,904)
S6519

>  <Name> (1,904)
R112

>  <Synonyms> (1,904)
N/A

>  <Target> (1,904)
Syk

>  <Form> (1,904)
free base

>  <CAS> (1,904)
575474-82-7

>  <URL> (1,904)
http://www.selleck.cn/products/r112.html

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csChFnd80/08172013112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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6684

>  <Formula> (1,905)
C16H15N3O3

>  <MolWeight> (1,905)
297.3086

>  <Cat> (1,905)
S6520

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WHI-P180

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N/A

>  <Target> (1,905)
VEGFR

>  <Form> (1,905)
free base

>  <CAS> (1,905)
211555-08-7

>  <URL> (1,905)
http://www.selleck.cn/products/whi-p180.html

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csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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6685

>  <Formula> (1,906)
C16H15N3O2

>  <MolWeight> (1,906)
281.3092

>  <Cat> (1,906)
S6521

>  <Name> (1,906)
WHI-P258

>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
JAK

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free base

>  <CAS> (1,906)
21561-09-1

>  <URL> (1,906)
http://www.selleck.cn/products/whi-p258.html

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csChFnd80/08172013112D

 20 20  0  0  0  0  0  0  0  0999 V2000
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S6522

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N/A

>  <Target> (1,907)
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195371-52-9

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EGFR

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133550-34-2

>  <URL> (1,910)
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454453-49-7

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1454585-06-8

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947914-18-3

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free base

>  <CAS> (1,923)
155798-08-6

>  <URL> (1,923)
http://www.selleck.cn/products/4-ibp.html

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865285-29-6

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http://www.selleck.cn/products/kkl-35.html

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315703-52-7

>  <URL> (1,925)
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1796596-46-7

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Histamine Receptor

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free base

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1028327-66-3

>  <URL> (1,927)
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>  <Formula> (1,928)
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S6571

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BQR695

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NVP-BQR695

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PI4K

>  <Form> (1,928)
free base

>  <CAS> (1,928)
1513879-21-4

>  <URL> (1,928)
http://www.selleck.cn/products/bqr695.html

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csChFnd80/08172013112D

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6713

>  <Formula> (1,929)
C20H22O6

>  <MolWeight> (1,929)
358.38508

>  <Cat> (1,929)
S6573

>  <Name> (1,929)
MD2-IN-1

>  <Synonyms> (1,929)
N/A

>  <Target> (1,929)
Others

>  <Form> (1,929)
free base

>  <CAS> (1,929)
111797-22-9

>  <URL> (1,929)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/08172013112D

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>  <Formula> (1,930)
C22H18ClN5O2

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>  <Synonyms> (1,930)
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>  <Target> (1,930)
PI4K

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>  <CAS> (1,930)
1513879-19-0

>  <URL> (1,930)
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>  <Formula> (1,931)
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>  <Name> (1,931)
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>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
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free base

>  <CAS> (1,931)
314054-00-7

>  <URL> (1,931)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

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>  <Mol_ID> (1,932)
6716

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C13H12FN5

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257.2662832

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S6576

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BW-A78U

>  <Synonyms> (1,932)
N/A

>  <Target> (1,932)
PDE

>  <Form> (1,932)
free base

>  <CAS> (1,932)
101155-02-6

>  <URL> (1,932)
http://www.selleck.cn/products/bw-a78u.html

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csChFnd80/08172013112D

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>  <Mol_ID> (1,933)
6718

>  <Formula> (1,933)
C16H16F3N5

>  <MolWeight> (1,933)
335.3269496

>  <Cat> (1,933)
S6578

>  <Name> (1,933)
Longdaysin

>  <Synonyms> (1,933)
N/A

>  <Target> (1,933)
Casein Kinase

>  <Form> (1,933)
free base

>  <CAS> (1,933)
1353867-91-0

>  <URL> (1,933)
http://www.selleck.cn/products/longdaysin.html

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csChFnd80/08172013112D

 12  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,934)
6719

>  <Formula> (1,934)
C6H20Cl2N4

>  <MolWeight> (1,934)
219.1558

>  <Cat> (1,934)
S6585

>  <Name> (1,934)
Triethylenetetramine Dihydrochloride

>  <Synonyms> (1,934)
TETA 2HCl

>  <Target> (1,934)
Others

>  <Form> (1,934)
Dihydrochloride

>  <CAS> (1,934)
38260-01-4

>  <URL> (1,934)
http://www.selleck.cn/products/triethylenetetramine-dihydrochloride.html

$$$$

csChFnd80/08172013112D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,935)
6725

>  <Formula> (1,935)
C15H12ClNO

>  <MolWeight> (1,935)
257.71488

>  <Cat> (1,935)
S6605

>  <Name> (1,935)
AR7

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Retinoid Receptor

>  <Form> (1,935)
free base

>  <CAS> (1,935)
80306-38-3

>  <URL> (1,935)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/08172013112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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6727

>  <Formula> (1,936)
C24H23N3O5

>  <MolWeight> (1,936)
433.45652

>  <Cat> (1,936)
S6609

>  <Name> (1,936)
JZL195

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
FAAH

>  <Form> (1,936)
free base

>  <CAS> (1,936)
1210004-12-8

>  <URL> (1,936)
http://www.selleck.cn/products/jzl195.html

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 32 34  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,937)
6728

>  <Formula> (1,937)
C25H35NO5S

>  <MolWeight> (1,937)
461.6141

>  <Cat> (1,937)
S6610

>  <Name> (1,937)
GSK2981278

>  <Synonyms> (1,937)
N/A

>  <Target> (1,937)
Others

>  <Form> (1,937)
free base

>  <CAS> (1,937)
1474110-21-8

>  <URL> (1,937)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/08172013112D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,938)
6730

>  <Formula> (1,938)
C5H11Cl2N3

>  <MolWeight> (1,938)
184.06694

>  <Cat> (1,938)
S6612

>  <Name> (1,938)
2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Synonyms> (1,938)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (1,938)
Histamine Receptor

>  <Form> (1,938)
Dihydrochloride

>  <CAS> (1,938)
138-92-1

>  <URL> (1,938)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/08172013112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,939)
6731

>  <Formula> (1,939)
C9H10O5

>  <MolWeight> (1,939)
198.1727

>  <Cat> (1,939)
S6613

>  <Name> (1,939)
Vanillylmandelic acid

>  <Synonyms> (1,939)
VMA

>  <Target> (1,939)
Others

>  <Form> (1,939)
free base

>  <CAS> (1,939)
55-10-7

>  <URL> (1,939)
http://www.selleck.cn/products/vanillylmandelic-acid.html

$$$$

csChFnd80/08172013112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   15.9277    1.9124    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
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  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
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 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,940)
6733

>  <Formula> (1,940)
C18H23ClN4O

>  <MolWeight> (1,940)
346.85442

>  <Cat> (1,940)
S8438

>  <Name> (1,940)
T-3775440 HCl

>  <Synonyms> (1,940)
N/A

>  <Target> (1,940)
Histone Demethylase

>  <Form> (1,940)
HCl

>  <CAS> (1,940)
1422535-52-1

>  <URL> (1,940)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/08172013112D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,941)
6734

>  <Formula> (1,941)
C21H17N9O2S

>  <MolWeight> (1,941)
459.48378

>  <Cat> (1,941)
S8676

>  <Name> (1,941)
Glumetinib

>  <Synonyms> (1,941)
N/A

>  <Target> (1,941)
c-Met

>  <Form> (1,941)
free base

>  <CAS> (1,941)
1642581-63-2

>  <URL> (1,941)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/08172013112D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,947)
6744

>  <Formula> (1,947)
C21H31N5O2

>  <MolWeight> (1,947)
385.50314

>  <Cat> (1,947)
S8864

>  <Name> (1,947)
ZT-12-037-01

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
Serine/threonin kina

>  <Form> (1,947)
free base

>  <CAS> (1,947)
2328073-61-4

>  <URL> (1,947)
http://www.selleck.cn/products/zt-12-037-01.html

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>  <Mol_ID> (1,948)
6745

>  <Formula> (1,948)
C25H23N5O2S

>  <MolWeight> (1,948)
457.54742

>  <Cat> (1,948)
S8867

>  <Name> (1,948)
Bentamapimod

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
JNK

>  <Form> (1,948)
free base

>  <CAS> (1,948)
848344-36-5

>  <URL> (1,948)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/08172013112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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6750

>  <Formula> (1,949)
C22H25NO3

>  <MolWeight> (1,949)
351.4388

>  <Cat> (1,949)
S2933

>  <Name> (1,949)
AM580

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
Retinoid Receptor

>  <Form> (1,949)
Free Base

>  <CAS> (1,949)
102121-60-8

>  <URL> (1,949)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/08172013112D

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6753

>  <Formula> (1,950)
C11H12N2O

>  <MolWeight> (1,950)
188.22578

>  <Cat> (1,950)
S5850

>  <Name> (1,950)
Vasicine

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Others

>  <Form> (1,950)
Free Base

>  <CAS> (1,950)
6159-55-3

>  <URL> (1,950)
http://www.selleck.cn/products/vasicine.html

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>  <Mol_ID> (1,951)
6757

>  <Formula> (1,951)
C14H11ClN2O4

>  <MolWeight> (1,951)
306.70114

>  <Cat> (1,951)
S6490

>  <Name> (1,951)
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>  <Synonyms> (1,951)
AKB-6548, B-506, PG-1016548

>  <Target> (1,951)
HIF

>  <Form> (1,951)
Free Base

>  <CAS> (1,951)
1000025-07-9

>  <URL> (1,951)
http://www.selleck.cn/products/vadadustat.html

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189232-42-6

>  <URL> (1,954)
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153436-54-5

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1675-66-7

>  <URL> (1,958)
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S1P Receptor

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945128-26-7

>  <URL> (1,959)
http://www.selleck.cn/products/cym5541.html

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C18H17ClF3N3O3

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ML348

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N/A

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Others

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Free Base

>  <CAS> (1,962)
899713-86-1

>  <URL> (1,962)
http://www.selleck.cn/products/ml348.html

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csChFnd80/08172013112D

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>  <Formula> (1,963)
C14H12N2O4

>  <MolWeight> (1,963)
272.25608

>  <Cat> (1,963)
S6568

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ML346

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
HSP (e.g. HSP90)

>  <Form> (1,963)
Free Base

>  <CAS> (1,963)
100872-83-1

>  <URL> (1,963)
http://www.selleck.cn/products/ml346.html

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csChFnd80/08172013112D

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6772

>  <Formula> (1,964)
C15H14Cl2N2O3S

>  <MolWeight> (1,964)
373.25426

>  <Cat> (1,964)
S6572

>  <Name> (1,964)
ML335

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
Potassium Channel

>  <Form> (1,964)
Free Base

>  <CAS> (1,964)
825658-06-8

>  <URL> (1,964)
http://www.selleck.cn/products/ml335.html

$$$$

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>  <Mol_ID> (1,965)
6778

>  <Formula> (1,965)
C26H33NaO8

>  <MolWeight> (1,965)
496.52519

>  <Cat> (1,965)
S6593

>  <Name> (1,965)
Methylprednisolone sodium succinate

>  <Synonyms> (1,965)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (1,965)
Immunology & Inflamm

>  <Form> (1,965)
Sodium succinate

>  <CAS> (1,965)
2375/3/3

>  <URL> (1,965)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

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6780

>  <Formula> (1,966)
C10H5N3O3

>  <MolWeight> (1,966)
215.165

>  <Cat> (1,966)
S6596

>  <Name> (1,966)
AG-126

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
ERK

>  <Form> (1,966)
Free Base

>  <CAS> (1,966)
118409-62-4

>  <URL> (1,966)
http://www.selleck.cn/products/ag-126.html

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TLR

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509093-47-4

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http://www.selleck.cn/products/irak-1-4-inhibitor-i.html

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6782

>  <Formula> (1,968)
C19H17Cl2N3O2S

>  <MolWeight> (1,968)
422.32818

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S6599

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KM11060

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N/A

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CFTR

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Free Base

>  <CAS> (1,968)
774549-97-2

>  <URL> (1,968)
http://www.selleck.cn/products/km11060.html

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6783

>  <Formula> (1,969)
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>  <MolWeight> (1,969)
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>  <Target> (1,969)
MAO

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Free Base

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948841-07-4

>  <URL> (1,969)
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Free Base

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36341-25-0

>  <URL> (1,970)
http://www.selleck.cn/products/yl-109.html

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csChFnd80/08172013112D

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>  <CAS> (1,971)
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>  <URL> (1,971)
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113559-13-0

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289483-69-8

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N/A

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NAMPT

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Free Base

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1362154-70-8

>  <URL> (1,978)
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867017-68-3

>  <URL> (1,979)
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471.5146296

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S6637

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>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
TRPV

>  <Form> (1,980)
Free Base

>  <CAS> (1,980)
883031-03-6

>  <URL> (1,980)
http://www.selleck.cn/products/hc-067047.html

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csChFnd80/08172013112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,981)
C20H12F5N3O4

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S6638

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>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
Others

>  <Form> (1,981)
Free Base

>  <CAS> (1,981)
1416799-28-4

>  <URL> (1,981)
http://www.selleck.cn/products/amg-333.html

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csChFnd80/08172013112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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6803

>  <Formula> (1,982)
C21H20FN3O4

>  <MolWeight> (1,982)
397.3996032

>  <Cat> (1,982)
S6644

>  <Name> (1,982)
Radiprodil (RGH-896)

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
NMDAR

>  <Form> (1,982)
Free Base

>  <CAS> (1,982)
496054-87-6

>  <URL> (1,982)
http://www.selleck.cn/products/radiprodil.html

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csChFnd80/08172013112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,983)
C18H22F2N4O5S2

>  <MolWeight> (1,983)
476.5178864

>  <Cat> (1,983)
S6645

>  <Name> (1,983)
AZD-5069

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
CXCR

>  <Form> (1,983)
Free Base

>  <CAS> (1,983)
878385-84-3

>  <URL> (1,983)
http://www.selleck.cn/products/azd-5069.html

$$$$

csChFnd80/08172013112D

 30 34  0  0  0  0  0  0  0  0999 V2000
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407.42584

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S6646

>  <Name> (1,984)
CPI-444

>  <Synonyms> (1,984)
N/A

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M  END
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6821

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MK1064

>  <Synonyms> (1,999)
N/A

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Others

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Free Base

>  <CAS> (1,999)
1207253-08-4

>  <URL> (1,999)
http://www.selleck.cn/products/mk1064.html

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csChFnd80/08172013112D

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>  <Mol_ID> (2,000)
6822

>  <Formula> (2,000)
C21H23ClFNO2

>  <MolWeight> (2,000)
375.8642232

>  <Cat> (2,000)
S6727

>  <Name> (2,000)
AX-024 HCl

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
CDK

>  <Form> (2,000)
Hydrochloride

>  <CAS> (2,000)
1704801-24-0

>  <URL> (2,000)
http://www.selleck.cn/products/ax-024-hcl.html

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csChFnd80/08172013112D

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M  END
>  <Mol_ID> (2,001)
6823

>  <Formula> (2,001)
C9H7BrFN5O2

>  <MolWeight> (2,001)
316.0865832

>  <Cat> (2,001)
S6728

>  <Name> (2,001)
IDO-IN-1

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
IDO/TDO

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Free Base

>  <CAS> (2,001)
914638-30-5

>  <URL> (2,001)
http://www.selleck.cn/products/ido-in-1.html

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csChFnd80/08172013112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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6825

>  <Formula> (2,002)
C22H25ClN6O

>  <MolWeight> (2,002)
424.9265

>  <Cat> (2,002)
S6730

>  <Name> (2,002)
CC-401 Hydrochloride

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
JNK

>  <Form> (2,002)
Hydrochloride

>  <CAS> (2,002)
1438391-30-0

>  <URL> (2,002)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/08172013112D

 23 25  0  0  0  0  0  0  0  0999 V2000
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6826

>  <Formula> (2,003)
C18H15NO4

>  <MolWeight> (2,003)
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>  <Cat> (2,003)
S6732

>  <Name> (2,003)
7ACC2

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
MCT

>  <Form> (2,003)
Free Base

>  <CAS> (2,003)
1472624-85-3

>  <URL> (2,003)
http://www.selleck.cn/products/7acc2.html

$$$$

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519187-97-4

>  <URL> (2,004)
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Casein Kinase

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950912-80-8

>  <URL> (2,005)
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N/A

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Free Base

>  <CAS> (2,006)
65162-13-2

>  <URL> (2,006)
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587850-67-7

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JNK

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929007-72-7

>  <URL> (2,009)
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N/A

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Wnt/beta-catenin

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Free Base

>  <CAS> (2,010)
664993-53-7

>  <URL> (2,010)
http://www.selleck.cn/products/jw55.html

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>  <Target> (2,011)
GPR

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Free Base

>  <CAS> (2,011)
832714-46-2

>  <URL> (2,011)
http://www.selleck.cn/products/apd668.html

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csChFnd80/08172013112D

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N/A

>  <Target> (2,012)
Topoisomerase

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Free Base

>  <CAS> (2,012)
522650-83-5

>  <URL> (2,012)
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N/A

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Epigenetic Reader Do

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Free Base

>  <CAS> (2,018)
1640282-31-0

>  <URL> (2,018)
http://www.selleck.cn/products/i-cbp112.html

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>  <Mol_ID> (2,019)
6848

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C25H26N8O

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454.52694

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S7716

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TAS-116

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
HSP (e.g. HSP90)

>  <Form> (2,019)
Free Base

>  <CAS> (2,019)
1260533-36-5

>  <URL> (2,019)
http://www.selleck.cn/products/tas-116.html

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310.17542

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S8455

>  <Name> (2,020)
Talabostat (Val-boroPro, PT-100)

>  <Synonyms> (2,020)
BXCL701, L-valinyl-L-boroproline

>  <Target> (2,020)
DPP-4

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Free Base

>  <CAS> (2,020)
150080-09-4

>  <URL> (2,020)
http://www.selleck.cn/products/talabostat.html

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6850

>  <Formula> (2,021)
C21H23N3O5

>  <MolWeight> (2,021)
397.42442

>  <Cat> (2,021)
S8506

>  <Name> (2,021)
SCH-527123

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
CXCR

>  <Form> (2,021)
Free Base

>  <CAS> (2,021)
473727-83-2

>  <URL> (2,021)
http://www.selleck.cn/products/sch-527123.html

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M  END
>  <Mol_ID> (2,027)
6863

>  <Formula> (2,027)
C19H21Br2N3O

>  <MolWeight> (2,027)
467.19754

>  <Cat> (2,027)
S8865

>  <Name> (2,027)
BAI1

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Bcl-2

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
335165-68-9

>  <URL> (2,027)
http://www.selleck.cn/products/bai1.html

$$$$

csChFnd80/08172013112D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,028)
6865

>  <Formula> (2,028)
C21H19F2N5O

>  <MolWeight> (2,028)
395.4052664

>  <Cat> (2,028)
S8874

>  <Name> (2,028)
PLX5622

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
CSF-1R

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
1303420-67-8

>  <URL> (2,028)
http://www.selleck.cn/products/plx5622.html

$$$$

csChFnd80/08172013112D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (2,029)
6867

>  <Formula> (2,029)
C20H14ClF2NO5S

>  <MolWeight> (2,029)
453.8436664

>  <Cat> (2,029)
S8878

>  <Name> (2,029)
NDI-091143

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
ATP-citrate lyase

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
2375840-87-0

>  <URL> (2,029)
http://www.selleck.cn/products/ndi-091143.html

$$$$

csChFnd80/08172013112D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,030)
6882

>  <Formula> (2,030)
C21H25N3O4

>  <MolWeight> (2,030)
383.4409

>  <Cat> (2,030)
S2184

>  <Name> (2,030)
WDR5-0103

>  <Synonyms> (2,030)
WD-Repeat Protein 5-0103

>  <Target> (2,030)
Histone Methyltransferase

>  <Form> (2,030)
Free Base

>  <CAS> (2,030)
890190-22-4

>  <URL> (2,030)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/08172013112D

 21 20  0  0  0  0  0  0  0  0999 V2000
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    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (2,031)
6883

>  <Formula> (2,031)
C18H37NO2

>  <MolWeight> (2,031)
299.49188

>  <Cat> (2,031)
S2210

>  <Name> (2,031)
Sphingosine

>  <Synonyms> (2,031)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (2,031)
Others

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
123-78-4

>  <URL> (2,031)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/08172013112D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
6884

>  <Formula> (2,032)
C23H21N3O2

>  <MolWeight> (2,032)
371.43174

>  <Cat> (2,032)
S2212

>  <Name> (2,032)
AIM-100

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
ACK

>  <Form> (2,032)
Free Base

>  <CAS> (2,032)
873305-35-2

>  <URL> (2,032)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/08172013112D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 22 27  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 37  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 19 23  1  0  0  0  0
 22  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
6885

>  <Formula> (2,033)
C31H34N4O2

>  <MolWeight> (2,033)
494.62726

>  <Cat> (2,033)
S2234

>  <Name> (2,033)
BIBF-0775

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
TGF-beta/Smad

>  <Form> (2,033)
Free Base

>  <CAS> (2,033)
334951-90-5

>  <URL> (2,033)
http://www.selleck.cn/products/bibf-0775.html

$$$$

csChFnd80/08172013112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0042    7.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    8.1663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    7.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    5.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0700    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
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 13  1  0  0  0  0
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  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
6886

>  <Formula> (2,034)
C17H18ClN5O2

>  <MolWeight> (2,034)
359.81012

>  <Cat> (2,034)
S2249

>  <Name> (2,034)
PF 4800567

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Casein Kinase

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
1188296-52-7

>  <URL> (2,034)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/08172013112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    8.4877    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7012    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  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
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  9 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,035)
6887

>  <Formula> (2,035)
C12H10O7V

>  <MolWeight> (2,035)
317.1451

>  <Cat> (2,035)
S2255

>  <Name> (2,035)
BMOV

>  <Synonyms> (2,035)
Bis maltolato oxovanadium,Bis(maltolato)oxovanadium (IV),bis maltolato oxo vanadium

>  <Target> (2,035)
Others

>  <Form> (2,035)
Free Base

>  <CAS> (2,035)
38213-69-3

>  <URL> (2,035)
http://www.selleck.cn/products/bmov.html

$$$$

csChFnd80/08172013112D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    5.6414    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2914    2.7972    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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6888

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290.7002

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S2935

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Nicotinamide Riboside Chloride

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
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Chloride

>  <CAS> (2,036)
23111-00-4

>  <URL> (2,036)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

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csChFnd80/08172013112D

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6889

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C18H18N2O3

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310.34712

>  <Cat> (2,037)
S6514

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SU5408

>  <Synonyms> (2,037)
VEGFR2 Kinase Inhibitor I 

>  <Target> (2,037)
VEGFR

>  <Form> (2,037)
Free Base

>  <CAS> (2,037)
15966-93-5

>  <URL> (2,037)
http://www.selleck.cn/products/su5408.html

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csChFnd80/08172013112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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6890

>  <Formula> (2,038)
C19H23N3O2

>  <MolWeight> (2,038)
325.40482

>  <Cat> (2,038)
S6548

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NKL 22

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
HDAC

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
537034-15-4

>  <URL> (2,038)
http://www.selleck.cn/products/nkl-22.html

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csChFnd80/08172013112D

 26 29  0  0  0  0  0  0  0  0999 V2000
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6891

>  <Formula> (2,039)
C21H22ClN3O

>  <MolWeight> (2,039)
367.87188

>  <Cat> (2,039)
S6634

>  <Name> (2,039)
SAR7334

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
TRP Channel

>  <Form> (2,039)
Free Base

>  <CAS> (2,039)
1333210-07-3

>  <URL> (2,039)
http://www.selleck.cn/products/sar7334.html

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6893

>  <Formula> (2,040)
C22H18F5N3O4

>  <MolWeight> (2,040)
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>  <Cat> (2,040)
S6649

>  <Name> (2,040)
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>  <Synonyms> (2,040)
N/A

>  <Target> (2,040)
Prostaglandin Receptor

>  <Form> (2,040)
Free Base

>  <CAS> (2,040)
1369489-71-3

>  <URL> (2,040)
http://www.selleck.cn/products/e7046.html

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csChFnd80/08172013112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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1161002-05-6

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67953-08-6

>  <URL> (2,050)
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Rho

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Free Base

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1922098-69-8

>  <URL> (2,051)
http://www.selleck.cn/products/ccg-222740.html

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N/A

>  <Target> (2,052)
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Free Base

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321661-62-5

>  <URL> (2,052)
http://www.selleck.cn/products/cytosporone-b.html

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csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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448947-81-7

>  <URL> (2,053)
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303727-31-3

>  <URL> (2,054)
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    2.0694    5.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4055    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4687    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3360    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  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
 13 14  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
 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
 22 26  1  0  0  0  0
 19 26  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  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
 29 33  1  0  0  0  0
 31  4  1  6  0  0  0
M  END
>  <Mol_ID> (2,055)
6917

>  <Formula> (2,055)
C23H24N4O6

>  <MolWeight> (2,055)
452.45986

>  <Cat> (2,055)
S6689

>  <Name> (2,055)
Merimepodib

>  <Synonyms> (2,055)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (2,055)
Dehydrogenase

>  <Form> (2,055)
Free Base

>  <CAS> (2,055)
198821-22-6

>  <URL> (2,055)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/08172013112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,056)
6919

>  <Formula> (2,056)
C19H18O3

>  <MolWeight> (2,056)
294.34442

>  <Cat> (2,056)
S6769

>  <Name> (2,056)
curcumin analog compound C1

>  <Synonyms> (2,056)
Curcumin analog compound C1

>  <Target> (2,056)
Others

>  <Form> (2,056)
Free Base

>  <CAS> (2,056)
39777-61-2

>  <URL> (2,056)
http://www.selleck.cn/products/curcumin-analog-compound-c1.html

$$$$

csChFnd80/08172013112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    3.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    6.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5916    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9916    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1916    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4916    3.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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
 16 17  1  0  0  0  0
 17 18  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
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,057)
6920

>  <Formula> (2,057)
C23H21N5O

>  <MolWeight> (2,057)
383.44574

>  <Cat> (2,057)
S8500

>  <Name> (2,057)
BAY1125976

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Akt

>  <Form> (2,057)
Free Base

>  <CAS> (2,057)
1402608-02-9

>  <URL> (2,057)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/08172013112D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.6225    5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    8.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   12.2324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    1.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    5.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   12.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   10.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9896   12.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4145   12.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4182    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9896    5.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685    6.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3 30  1  0  0  0  0
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  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,058)
6921

>  <Formula> (2,058)
C28H38N4O3

>  <MolWeight> (2,058)
478.62632

>  <Cat> (2,058)
S8812

>  <Name> (2,058)
CM272(CM-272)

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
DNA Methyltransferase

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
1846570-31-7

>  <URL> (2,058)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/08172013112D

 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
    1.2195    9.0705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3191    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    2.1000    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
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 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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6924

>  <Formula> (2,059)
C17H16BrF4NO2

>  <MolWeight> (2,059)
422.2120528

>  <Cat> (2,059)
S8904

>  <Name> (2,059)
USP25/28 inhibitor AZ1

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
DUB

>  <Form> (2,059)
Free Base

>  <CAS> (2,059)
2165322-94-9

>  <URL> (2,059)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

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csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,060)
6925

>  <Formula> (2,060)
C4H7NO2S

>  <MolWeight> (2,060)
133.16888

>  <Cat> (2,060)
S8907

>  <Name> (2,060)
Dapansutrile ( OLT1177)

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
NLRP3

>  <Form> (2,060)
Free Base

>  <CAS> (2,060)
54863-37-5

>  <URL> (2,060)
http://www.selleck.cn/products/dapansutrile-olt1177.html

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csChFnd80/08172013112D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    2.5243    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2752    2.0323    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> (2,061)
6926

>  <Formula> (2,061)
C16H13N3

>  <MolWeight> (2,061)
247.29452

>  <Cat> (2,061)
S8909

>  <Name> (2,061)
UBCS039

>  <Synonyms> (2,061)
N/A

>  <Target> (2,061)
Sirtuin

>  <Form> (2,061)
Free Base

>  <CAS> (2,061)
358721-70-7

>  <URL> (2,061)
http://www.selleck.cn/products/ubcs039.html

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csChFnd80/08172013112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  8  4  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
6928

>  <Formula> (2,062)
C18H15ClN4O2

>  <MolWeight> (2,062)
354.7903

>  <Cat> (2,062)
S8949

>  <Name> (2,062)
Olutasidenib (FT-2102)

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
Dehydrogenase

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
1887014-12-1

>  <URL> (2,062)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    5.9793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 16  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,063)
6942

>  <Formula> (2,063)
C17H15NO3

>  <MolWeight> (2,063)
281.3059

>  <Cat> (2,063)
S2272

>  <Name> (2,063)
Indoprofen

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
PDK

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
31842-01-0

>  <URL> (2,063)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/08172013112D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
6943

>  <Formula> (2,064)
C4H12Si

>  <MolWeight> (2,064)
88.22358

>  <Cat> (2,064)
S2274

>  <Name> (2,064)
TMS

>  <Synonyms> (2,064)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (2,064)
P450 (e.g. CYP17)

>  <Form> (2,064)
Free Base

>  <CAS> (2,064)
75-76-3

>  <URL> (2,064)
http://www.selleck.cn/products/tms.html

$$$$

csChFnd80/08172013112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   12.6030    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5026    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  5 10  2  0  0  0  0
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 14 16  2  0  0  0  0
 20 21  1  0  0  0  0
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  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,065)
6945

>  <Formula> (2,065)
C15H13N3O2S

>  <MolWeight> (2,065)
299.34762

>  <Cat> (2,065)
S2418

>  <Name> (2,065)
Frentizole

>  <Synonyms> (2,065)
Frentizol

>  <Target> (2,065)
Beta Amyloid

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
26130-02-9

>  <URL> (2,065)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/08172013112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
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6946

>  <Formula> (2,066)
C14H19ClN2O2

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282.76586

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S2419

>  <Name> (2,066)
Eprobemide

>  <Synonyms> (2,066)
Befol, LIS 630

>  <Target> (2,066)
MAO

>  <Form> (2,066)
Free Base

>  <CAS> (2,066)
87940-60-1

>  <URL> (2,066)
http://www.selleck.cn/products/eprobemide.html

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csChFnd80/08172013112D

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6947

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C23H20F3N5O2

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455.4324096

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S2421

>  <Name> (2,067)
PF-04457845

>  <Synonyms> (2,067)
PF-4457845

>  <Target> (2,067)
FAAH

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
1020315-31-4

>  <URL> (2,067)
http://www.selleck.cn/products/.html

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csChFnd80/08172013112D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
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6950

>  <Formula> (2,068)
C8H11N

>  <MolWeight> (2,068)
121.17964

>  <Cat> (2,068)
S2429

>  <Name> (2,068)
2-Ethylaniline

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Others

>  <Form> (2,068)
Free Base

>  <CAS> (2,068)
578-54-1

>  <URL> (2,068)
http://www.selleck.cn/products/2-ethylaniline.html

$$$$

csChFnd80/08172013112D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,069)
6951

>  <Formula> (2,069)
C2H4N4O2

>  <MolWeight> (2,069)
116.07876

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S2430

>  <Name> (2,069)
Azodicarbonamide

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ADA, HPH-116, NSC 674447

>  <Target> (2,069)
Anti-infection

>  <Form> (2,069)
Free Base

>  <CAS> (2,069)
123-77-3

>  <URL> (2,069)
http://www.selleck.cn/products/azodicarbonamide.html

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csChFnd80/08172013112D

 11 10  0  0  0  0  0  0  0  0999 V2000
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6952

>  <Formula> (2,070)
C6H12N2S3

>  <MolWeight> (2,070)
208.36788

>  <Cat> (2,070)
S2432

>  <Name> (2,070)
Tetramethylthiuram monosulfide

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TMTM

>  <Target> (2,070)
Others

>  <Form> (2,070)
Free Base

>  <CAS> (2,070)
97-74-5

>  <URL> (2,070)
http://www.selleck.cn/products/tetramethylthiuram-monosulfide.html

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csChFnd80/08172013112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,071)
6953

>  <Formula> (2,071)
C8H9ClN2O2S

>  <MolWeight> (2,071)
232.68726

>  <Cat> (2,071)
S2434

>  <Name> (2,071)
IDRA-21

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
GluR

>  <Form> (2,071)
Free Base

>  <CAS> (2,071)
22503-72-6

>  <URL> (2,071)
http://www.selleck.cn/products/idra-21.html

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csChFnd80/08172013112D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  2  0  0  0  0
 15 22  1  0  0  0  0
 18 23  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
 26 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
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,072)
6954

>  <Formula> (2,072)
C25H24N2O6

>  <MolWeight> (2,072)
448.46786

>  <Cat> (2,072)
S2436

>  <Name> (2,072)
Pranidipine

>  <Synonyms> (2,072)
Acalas, OPC 13340

>  <Target> (2,072)
Calcium Channel

>  <Form> (2,072)
Free Base

>  <CAS> (2,072)
99522-79-9

>  <URL> (2,072)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/08172013112D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    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
    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    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  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
  8 13  2  0  0  0  0
  7 10  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
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
6956

>  <Formula> (2,073)
C13H17N3O2

>  <MolWeight> (2,073)
247.29298

>  <Cat> (2,073)
S2444

>  <Name> (2,073)
Parbendazole

>  <Synonyms> (2,073)
SKF 29044

>  <Target> (2,073)
Microtubule Associated

>  <Form> (2,073)
Free Base

>  <CAS> (2,073)
14255-87-9

>  <URL> (2,073)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/08172013112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    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
    8.4871    2.1000    0.0000 N   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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
6958

>  <Formula> (2,074)
C13H18N2O2

>  <MolWeight> (2,074)
234.29422

>  <Cat> (2,074)
S2465

>  <Name> (2,074)
CPI-1189

>  <Synonyms> (2,074)
REN 1654,REN 1189

>  <Target> (2,074)
TNF-alpha

>  <Form> (2,074)
Free Base

>  <CAS> (2,074)
183619-38-7

>  <URL> (2,074)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/08172013112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.3290    1.0903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    4.8498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    5.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8043    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
6959

>  <Formula> (2,075)
C15H22ClN3O2S

>  <MolWeight> (2,075)
343.87208

>  <Cat> (2,075)
S2474

>  <Name> (2,075)
Fabomotizole?hydrochloride

>  <Synonyms> (2,075)
Fabomotizole, CM346 hydrochloride, CM346, Afobazol, Afobazole, Afobazole hydrochloride

>  <Target> (2,075)
Others

>  <Form> (2,075)
Hydrochloride

>  <CAS> (2,075)
173352-39-1

>  <URL> (2,075)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/08172013112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6305    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  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> (2,076)
6961

>  <Formula> (2,076)
C12H13N3O3S

>  <MolWeight> (2,076)
279.31492

>  <Cat> (2,076)
S2600

>  <Name> (2,076)
Fexinidazole

>  <Synonyms> (2,076)
HOE-239, Fexinidazole Winthrop

>  <Target> (2,076)
DNA/RNA Synthesis

>  <Form> (2,076)
Free Base

>  <CAS> (2,076)
59729-37-2

>  <URL> (2,076)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/08172013112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  5  7  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
6962

>  <Formula> (2,077)
C10H7IN2

>  <MolWeight> (2,077)
282.08045

>  <Cat> (2,077)
S2643

>  <Name> (2,077)
4-IPP

>  <Synonyms> (2,077)
4-Iodo-6-phenylpyrimidine

>  <Target> (2,077)
Immunology & Inflammation related

>  <Form> (2,077)
Free Base

>  <CAS> (2,077)
41270-96-6

>  <URL> (2,077)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/08172013112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.8058    2.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    1.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    6.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1135    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    7.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    1.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    6.9361    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  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  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,078)
6963

>  <Formula> (2,078)
C18H20N4

>  <MolWeight> (2,078)
292.3782

>  <Cat> (2,078)
S2644

>  <Name> (2,078)
Lerisetron

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31993-01-8

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HIF

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1154097-71-8

>  <URL> (2,080)
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>  <Target> (2,081)
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2369751-30-2

>  <URL> (2,081)
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